#------------------------------------------------------------------------------
#$Date: 2017-03-22 09:06:59 +0200 (Wed, 22 Mar 2017) $
#$Revision: 194412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242091
loop_
_publ_author_name
'Cati, Dilovan S.'
'Stoeckli-Evans, Helen'
_publ_section_title
;
The silver(I) nitrate complex of the ligand
N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide: a metal--organic
framework (MOF) structure
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 535
_journal_page_last 538
_journal_paper_doi 10.1107/S2056989017003930
_journal_volume 73
_journal_year 2017
_chemical_formula_iupac '[Ag (C11 H10 N4 O) (N O3)]'
_chemical_formula_moiety 'C11 H10 Ag N5 O4'
_chemical_formula_sum 'C11 H10 Ag N5 O4'
_chemical_formula_weight 384.11
_chemical_name_systematic
;
Poly[\m-nitrato-[\m-N-(pyridin-2-ylmethyl-\kN)pyrazine-2-\
carboxamide-\kN^4^]silver(I)]
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_symmetry_space_group_name_Hall 'P 2c -2ac'
_symmetry_space_group_name_H-M 'P c a 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.522(3)
_cell_length_b 8.9559(18)
_cell_length_c 8.9860(13)
_cell_measurement_reflns_used 20
_cell_measurement_temperature 223(2)
_cell_measurement_theta_max 13.40
_cell_measurement_theta_min 10.00
_cell_volume 1410.1(4)
_computing_cell_refinement
;
STADI4 (Stoe & Cie, 1997)
;
_computing_data_collection
;
STADI4 (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL2014/6 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'STOE--Siemens AED2 four-circle'
_diffrn_measurement_method '\w/2\q scans'
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0222
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 3655
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.489
_diffrn_reflns_theta_min 2.325
_diffrn_standards_decay_% 3
_diffrn_standards_interval_time 60
_diffrn_standards_number 2
_exptl_absorpt_coefficient_mu 1.453
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.9099
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour colourles
_exptl_crystal_density_diffrn 1.809
_exptl_crystal_description plate
_exptl_crystal_F_000 760
_exptl_crystal_size_max 0.68
_exptl_crystal_size_mid 0.61
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.036
_refine_diff_density_min -1.561
_refine_ls_abs_structure_details
;
Flack x determined using 1006 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.06(2)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.100
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 194
_refine_ls_number_reflns 2628
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.100
_refine_ls_R_factor_all 0.0523
_refine_ls_R_factor_gt 0.0465
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1195
_refine_ls_wR_factor_ref 0.1277
_reflns_number_gt 2384
_reflns_number_total 2628
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl2699sup1.cif
_cod_data_source_block I
_cod_database_code 2242091
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-10 -4 -2 46.64 5.73
-10 -4 -1 -4.95 3.75
-10 -4 0 91.70 7.17
-10 -3 -5 3.80 3.72
-10 -3 -4 58.18 6.00
-10 -3 -3 26.58 4.56
-10 -3 -2 35.45 5.60
-10 -3 -1 79.97 6.52
-10 -3 0 -4.19 2.93
-10 -2 -7 76.96 6.98
-10 -2 -6 7.04 3.94
-10 -2 -5 169.76 9.25
-10 -2 -4 3.13 3.40
-10 -2 -3 51.48 5.69
-10 -2 -2 17.52 3.84
-10 -2 -1 13.51 3.91
-10 -2 0 83.71 6.40
-10 -1 -7 37.28 5.64
-10 -1 -6 55.33 6.44
-10 -1 -5 14.38 3.73
-10 -1 -4 96.24 7.23
-10 -1 -3 53.65 5.71
-10 -1 -2 32.65 4.38
-10 -1 -1 80.48 6.43
-10 -1 0 5.23 2.72
-10 0 -8 45.76 5.69
-10 0 -7 56.06 5.79
-10 0 -6 2.37 3.20
-10 0 -5 62.88 6.28
-10 0 -4 5.95 3.50
-10 0 -3 151.09 8.42
-10 0 -2 8.84 3.86
-10 0 -1 27.73 4.14
-10 0 0 106.56 7.28
-9 -6 -1 23.21 4.81
-9 -6 0 4.57 3.75
-9 -5 -6 6.31 3.92
-9 -5 -5 -2.89 3.15
-9 -5 -4 10.18 3.51
-9 -5 -3 63.54 6.35
-9 -5 -2 7.98 4.03
-9 -5 -1 126.30 8.29
-9 -5 0 2.32 3.05
-9 -4 -8 10.83 3.79
-9 -4 -7 58.90 6.10
-9 -4 -6 5.17 3.77
-9 -4 -5 184.58 9.54
-9 -4 -4 6.51 3.79
-9 -4 -3 90.76 6.89
-9 -4 -2 7.72 3.31
-9 -4 -1 14.59 3.91
-9 -4 0 12.21 3.66
-9 -3 -10 -3.81 3.22
-9 -3 -9 115.21 7.94
-9 -3 -8 -5.58 3.58
-9 -3 -7 107.36 7.42
-9 -3 -6 18.12 3.79
-9 -3 -5 6.34 3.56
-9 -3 -4 40.30 4.76
-9 -3 -3 57.03 5.55
-9 -3 -2 18.12 3.57
-9 -3 -1 232.97 9.89
-9 -3 0 -3.96 2.52
-9 -2 -11 22.51 4.89
-9 -2 -10 -3.28 3.20
-9 -2 -9 33.72 4.54
-9 -2 -8 4.23 3.30
-9 -2 -7 59.50 6.09
-9 -2 -6 10.11 3.42
-9 -2 -5 234.47 10.14
-9 -2 -4 31.89 4.40
-9 -2 -3 208.27 9.44
-9 -2 -2 20.65 4.04
-9 -2 -1 40.63 4.52
-9 -2 0 28.81 4.13
-9 -1 -11 178.77 9.97
-9 -1 -10 -11.26 3.78
-9 -1 -9 251.89 11.13
-9 -1 -8 8.13 3.62
-9 -1 -7 195.49 9.38
-9 -1 -6 5.37 3.37
-9 -1 -5 53.31 5.35
-9 -1 -4 68.52 5.67
-9 -1 -3 89.10 6.23
-9 -1 -2 2.35 2.82
-9 -1 -1 296.62 10.48
-9 -1 0 3.14 3.05
-9 0 -11 33.96 5.32
-9 0 -10 7.19 3.76
-9 0 -9 17.37 4.95
-9 0 -8 -3.72 2.76
-9 0 -7 201.40 9.43
-9 0 -6 6.03 3.50
-9 0 -5 547.60 15.16
-9 0 -4 -3.44 2.93
-9 0 -3 174.96 8.24
-9 0 -2 5.55 2.90
-9 0 -1 16.95 3.51
-9 0 0 3.71 2.78
-8 -7 -4 185.43 10.39
-8 -7 -3 28.96 5.04
-8 -7 -2 37.09 4.91
-8 -7 -1 17.86 4.06
-8 -7 0 -2.81 3.25
-8 -6 -8 67.04 6.68
-8 -6 -7 -1.24 3.68
-8 -6 -6 19.03 4.22
-8 -6 -5 28.19 5.21
-8 -6 -4 54.31 5.85
-8 -6 -3 69.46 6.29
-8 -6 -2 85.56 6.63
-8 -6 -1 25.80 4.30
-8 -6 0 342.88 12.52
-8 -5 -10 1.26 3.44
-8 -5 -9 37.44 5.19
-8 -5 -8 23.71 4.16
-8 -5 -7 17.30 4.47
-8 -5 -6 121.62 7.86
-8 -5 -5 21.44 4.27
-8 -5 -4 178.09 9.18
-8 -5 -3 21.37 3.74
-8 -5 -2 77.76 6.15
-8 -5 -1 66.35 5.83
-8 -5 0 3.21 2.73
-8 -4 -12 90.54 7.43
-8 -4 -11 36.17 5.24
-8 -4 -10 107.41 7.61
-8 -4 -9 15.32 3.49
-8 -4 -8 105.73 7.43
-8 -4 -7 50.09 4.98
-8 -4 -6 6.88 3.34
-8 -4 -5 97.15 6.68
-8 -4 -4 40.42 4.60
-8 -4 -3 74.33 6.02
-8 -4 -2 218.96 9.38
-8 -4 -1 5.56 2.79
-8 -4 0 288.46 10.28
-8 -3 -13 12.35 3.83
-8 -3 -12 66.58 6.45
-8 -3 -11 28.65 4.84
-8 -3 -10 8.16 3.59
-8 -3 -9 92.14 6.78
-8 -3 -8 46.13 5.16
-8 -3 -7 48.48 4.88
-8 -3 -6 308.85 11.14
-8 -3 -5 4.74 3.24
-8 -3 -4 184.40 8.72
-8 -3 -3 30.78 4.09
-8 -3 -2 100.40 6.06
-8 -3 -1 164.46 7.89
-8 -3 0 6.00 2.61
-8 -2 -13 39.20 5.92
-8 -2 -12 119.74 7.58
-8 -2 -11 37.14 4.98
-8 -2 -10 257.45 10.80
-8 -2 -9 8.35 2.98
-8 -2 -8 89.03 6.18
-8 -2 -7 64.57 5.47
-8 -2 -6 75.60 5.79
-8 -2 -5 144.39 7.44
-8 -2 -4 94.76 6.21
-8 -2 -3 59.45 4.69
-8 -2 -2 451.57 12.45
-8 -2 -1 1.67 2.64
-8 -2 0 318.13 10.29
-8 -1 -14 167.70 9.60
-8 -1 -13 15.38 3.93
-8 -1 -12 20.90 4.69
-8 -1 -11 33.98 5.05
-8 -1 -10 6.16 3.56
-8 -1 -9 107.21 7.12
-8 -1 -8 129.45 7.29
-8 -1 -7 220.82 9.31
-8 -1 -6 441.99 12.77
-8 -1 -5 7.61 3.36
-8 -1 -4 313.75 10.38
-8 -1 -3 24.25 3.55
-8 -1 -2 150.82 6.97
-8 -1 -1 169.90 7.32
-8 -1 0 2.04 2.56
-8 0 -14 5.47 3.45
-8 0 -13 61.91 6.60
-8 0 -12 130.33 7.94
-8 0 -11 -1.58 3.02
-8 0 -10 451.56 14.29
-8 0 -9 15.56 3.54
-8 0 -8 69.19 5.49
-8 0 -7 -0.87 2.98
-8 0 -6 366.53 11.50
-8 0 -5 43.56 4.29
-8 0 -4 64.36 5.11
-8 0 -3 83.53 5.61
-8 0 -2 304.91 9.89
-8 0 -1 30.54 3.69
-8 0 0 348.78 10.62
-7 -8 -4 17.08 4.22
-7 -8 -3 12.69 4.75
-7 -8 -2 115.29 7.88
-7 -8 -1 1.19 3.90
-7 -8 0 163.69 8.98
-7 -7 -8 26.78 5.03
-7 -7 -7 7.76 3.55
-7 -7 -6 173.93 9.59
-7 -7 -5 3.11 3.81
-7 -7 -4 95.90 7.37
-7 -7 -3 8.17 3.84
-7 -7 -2 138.14 8.03
-7 -7 -1 9.97 3.39
-7 -7 0 4.57 2.72
-7 -6 -11 -0.42 3.22
-7 -6 -10 238.51 11.05
-7 -6 -9 7.52 3.44
-7 -6 -8 159.70 8.86
-7 -6 -7 5.38 4.34
-7 -6 -6 56.44 5.72
-7 -6 -5 38.13 4.58
-7 -6 -4 23.98 4.20
-7 -6 -3 19.00 4.52
-7 -6 -2 337.97 11.60
-7 -6 -1 23.59 4.22
-7 -6 0 197.84 8.90
-7 -5 -12 51.34 6.03
-7 -5 -11 36.31 4.80
-7 -5 -10 2.88 3.26
-7 -5 -9 3.59 3.01
-7 -5 -8 87.88 6.72
-7 -5 -7 0.48 2.88
-7 -5 -6 397.25 13.24
-7 -5 -5 -4.27 2.61
-7 -5 -4 296.65 11.01
-7 -5 -3 52.16 5.24
-7 -5 -2 169.43 8.03
-7 -5 -1 104.21 6.38
-7 -5 0 -0.42 2.92
-7 -4 -14 -2.12 3.43
-7 -4 -13 15.36 4.13
-7 -4 -12 93.20 7.01
-7 -4 -11 8.82 3.71
-7 -4 -10 261.40 10.86
-7 -4 -9 3.73 3.25
-7 -4 -8 168.28 8.45
-7 -4 -7 31.53 4.10
-7 -4 -6 65.35 5.38
-7 -4 -5 92.94 6.11
-7 -4 -4 60.22 4.96
-7 -4 -3 32.43 3.83
-7 -4 -2 368.48 11.16
-7 -4 -1 11.34 2.81
-7 -4 0 463.69 12.28
-7 -3 -15 -10.98 3.55
-7 -3 -14 171.14 9.65
-7 -3 -13 8.10 3.13
-7 -3 -12 89.42 6.88
-7 -3 -11 66.47 6.05
-7 -3 -10 -4.48 2.63
-7 -3 -9 54.60 4.88
-7 -3 -8 87.01 6.08
-7 -3 -7 37.78 3.98
-7 -3 -6 354.19 11.36
-7 -3 -5 11.43 3.22
-7 -3 -4 541.39 13.82
-7 -3 -3 57.25 4.76
-7 -3 -2 186.25 7.76
-7 -3 -1 89.70 5.46
-7 -3 0 -4.20 2.22
-7 -2 -15 27.06 4.93
-7 -2 -14 -3.13 3.28
-7 -2 -13 34.10 4.59
-7 -2 -12 220.88 10.00
-7 -2 -11 5.68 3.12
-7 -2 -10 450.03 13.62
-7 -2 -9 15.74 3.72
-7 -2 -8 278.23 10.10
-7 -2 -7 51.18 4.60
-7 -2 -6 254.59 9.15
-7 -2 -5 81.08 5.35
-7 -2 -4 46.27 4.38
-7 -2 -3 3.19 2.58
-7 -2 -2 256.18 8.47
-7 -2 -1 8.84 2.80
-7 -2 0 672.09 13.90
-7 -1 -16 91.81 7.53
-7 -1 -15 1.21 3.35
-7 -1 -14 220.78 10.42
-7 -1 -13 6.56 3.27
-7 -1 -12 293.79 11.32
-7 -1 -11 64.68 5.78
-7 -1 -10 18.92 3.59
-7 -1 -9 72.26 5.63
-7 -1 -8 71.24 5.31
-7 -1 -7 104.81 5.94
-7 -1 -6 673.15 14.92
-7 -1 -5 11.90 2.62
-7 -1 -4 895.92 16.89
-7 -1 -3 31.41 3.65
-7 -1 -2 238.83 8.02
-7 -1 -1 36.13 3.69
-7 -1 0 6.25 2.20
-7 0 -16 45.64 5.86
-7 0 -15 26.87 4.58
-7 0 -14 -2.28 3.54
-7 0 -13 5.92 2.67
-7 0 -12 112.07 6.95
-7 0 -11 52.37 5.23
-7 0 -10 338.02 11.46
-7 0 -9 103.50 6.30
-7 0 -8 217.69 8.69
-7 0 -7 29.89 3.70
-7 0 -6 26.28 3.47
-7 0 -5 35.74 3.81
-7 0 -4 422.57 11.12
-7 0 -3 52.09 4.20
-7 0 -2 973.65 17.28
-7 0 -1 27.43 3.06
-7 0 0 1441.91 21.79
-6 -9 -2 2.45 4.33
-6 -9 -1 144.12 9.05
-6 -9 0 0.00 3.18
-6 -8 -8 57.52 5.86
-6 -8 -7 70.91 6.52
-6 -8 -6 3.93 3.70
-6 -8 -5 180.20 9.41
-6 -8 -4 -2.26 3.84
-6 -8 -3 121.43 7.80
-6 -8 -2 11.68 3.55
-6 -8 -1 10.40 3.47
-6 -8 0 57.40 5.22
-6 -7 -11 122.95 8.34
-6 -7 -10 4.85 3.47
-6 -7 -9 111.75 7.78
-6 -7 -8 6.05 3.36
-6 -7 -7 81.48 6.66
-6 -7 -6 14.37 4.04
-6 -7 -5 9.35 3.51
-6 -7 -4 32.87 4.35
-6 -7 -3 148.13 7.74
-6 -7 -2 -3.04 3.24
-6 -7 -1 734.15 16.91
-6 -6 -13 123.12 8.43
-6 -6 -12 14.14 4.37
-6 -6 -11 36.95 5.57
-6 -6 -10 3.59 3.78
-6 -6 -9 55.91 5.69
-6 -6 -8 45.28 5.04
-6 -6 -7 207.69 9.16
-6 -6 -6 10.46 3.20
-6 -6 -5 465.17 13.58
-6 -6 -4 4.96 3.05
-6 -6 -3 355.47 11.43
-6 -6 -2 59.04 4.92
-6 -6 -1 25.47 3.67
-6 -6 0 187.88 8.16
-6 -5 -14 28.37 5.07
-6 -5 -13 52.69 5.81
-6 -5 -12 10.37 3.50
-6 -5 -11 309.80 11.93
-6 -5 -10 6.17 3.27
-6 -5 -9 527.75 15.11
-6 -5 -8 21.15 4.03
-6 -5 -7 354.25 11.91
-6 -5 -6 93.37 6.05
-6 -5 -5 31.85 3.95
-6 -5 -4 157.05 7.32
-6 -5 -3 113.82 6.33
-6 -5 -2 69.84 5.02
-6 -5 -1 286.38 9.39
-6 -5 0 -5.56 2.71
-6 -4 -15 145.00 8.78
-6 -4 -14 1.17 3.37
-6 -4 -13 146.18 8.24
-6 -4 -12 24.70 4.08
-6 -4 -11 41.20 4.98
-6 -4 -10 89.89 6.09
-6 -4 -9 112.67 6.79
-6 -4 -8 91.36 6.03
-6 -4 -7 175.56 7.87
-6 -4 -6 55.43 4.81
-6 -4 -5 905.42 18.72
-6 -4 -4 18.02 3.21
-6 -4 -3 404.68 10.96
-6 -4 -2 79.66 5.09
-6 -4 -1 118.55 5.92
-6 -4 0 148.35 6.50
-6 -3 -16 16.17 3.97
-6 -3 -15 -2.70 3.71
-6 -3 -14 65.51 5.94
-6 -3 -13 47.99 5.59
-6 -3 -12 51.52 4.99
-6 -3 -11 307.00 11.16
-6 -3 -10 12.29 3.16
-6 -3 -9 314.46 10.57
-6 -3 -8 1.13 2.74
-6 -3 -7 154.54 7.10
-6 -3 -6 193.79 7.76
-6 -3 -5 26.41 3.41
-6 -3 -4 98.19 5.42
-6 -3 -3 550.81 12.32
-6 -3 -2 137.93 6.11
-6 -3 -1 611.86 12.65
-6 -3 0 0.32 2.00
-6 -2 -17 58.60 5.95
-6 -2 -16 5.90 3.15
-6 -2 -15 243.49 11.01
-6 -2 -14 -1.60 2.55
-6 -2 -13 294.91 11.12
-6 -2 -12 40.47 4.70
-6 -2 -11 42.88 4.64
-6 -2 -10 247.94 9.29
-6 -2 -9 37.06 4.02
-6 -2 -8 52.48 4.26
-6 -2 -7 369.10 10.52
-6 -2 -6 135.80 6.18
-6 -2 -5 889.10 16.32
-6 -2 -4 28.95 3.05
-6 -2 -3 540.79 11.74
-6 -2 -2 151.00 6.04
-6 -2 -1 341.97 9.01
-6 -2 0 72.12 4.32
-6 -1 -17 63.47 6.15
-6 -1 -16 17.48 4.08
-6 -1 -15 -3.87 2.50
-6 -1 -14 73.73 6.13
-6 -1 -13 91.32 6.21
-6 -1 -12 30.76 4.07
-6 -1 -11 985.25 19.89
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3 7 9 134.57 6.94
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3 7 11 114.00 6.98
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3 7 12 91.43 6.60
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3 7 13 113.44 7.41
3 7 14 80.47 6.78
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3 8 4 7.13 2.79
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3 8 6 207.66 8.73
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3 8 7 47.24 5.18
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3 9 8 61.60 5.84
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3 9 9 50.03 5.71
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4 0 2 1139.56 15.45
4 0 3 4.12 1.58
4 0 4 992.70 14.14
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4 0 6 754.58 12.44
4 0 7 400.68 8.96
4 0 8 1177.91 17.62
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4 0 11 -2.26 1.96
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4 0 13 7.33 2.66
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4 1 17 10.75 3.16
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4 1 18 44.99 4.79
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4 2 9 43.88 3.55
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4 2 10 742.06 14.84
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4 2 12 370.22 10.92
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4 3 4 1226.80 16.75
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4 3 5 31.11 2.96
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4 3 6 1676.08 22.29
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4 3 7 93.31 4.74
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4 3 8 207.86 7.29
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4 3 9 42.85 3.86
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4 3 10 31.23 3.94
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4 3 11 75.63 5.01
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4 3 12 411.78 11.68
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4 4 13 118.78 6.75
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4 5 5 161.35 6.70
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5 0 4 246.79 6.97
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6 6 10 22.95 4.00
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6 6 13 106.27 7.89
6 7 0 4.44 3.20
6 7 1 727.20 16.70
6 7 2 6.51 3.07
6 7 3 131.54 7.60
6 7 4 26.68 4.20
6 7 5 22.43 3.89
6 7 6 26.93 4.27
6 7 7 95.37 6.92
6 7 8 -0.75 3.36
6 7 9 119.67 8.01
6 7 10 -0.40 3.56
6 7 11 158.26 9.32
6 8 0 53.88 5.61
6 8 1 4.07 3.25
6 8 2 15.87 3.79
6 8 3 127.30 7.49
6 8 4 1.12 3.02
6 8 5 173.86 9.40
6 8 6 0.00 3.14
6 8 7 83.99 6.94
6 8 8 51.11 5.79
6 9 0 -9.54 3.98
6 9 1 169.60 9.64
6 9 2 3.64 3.76
7 0 0 1360.09 21.21
7 0 1 19.97 3.09
7 0 2 908.89 16.49
7 0 3 50.13 4.06
7 0 4 405.27 10.86
7 0 5 33.12 3.91
7 0 6 21.71 3.46
7 0 7 26.44 3.63
7 0 8 211.89 8.59
7 0 9 111.21 6.59
7 0 10 345.70 11.42
7 0 11 55.34 5.15
7 0 12 95.19 6.77
7 0 13 2.72 3.00
7 0 14 0.38 3.01
7 0 15 21.42 4.21
7 0 16 44.72 5.38
7 1 0 0.67 2.04
7 1 1 36.40 3.49
7 1 2 247.84 8.22
7 1 3 36.70 3.73
7 1 4 927.35 17.14
7 1 5 6.16 2.54
7 1 6 685.47 14.95
7 1 7 102.27 6.22
7 1 8 53.05 4.95
7 1 9 84.54 5.76
7 1 10 19.77 3.68
7 1 11 68.85 5.49
7 1 12 291.54 11.17
7 1 13 5.98 3.09
7 1 14 211.88 10.40
7 1 15 3.59 3.43
7 1 16 104.24 7.76
7 2 0 708.08 14.26
7 2 1 6.22 2.77
7 2 2 265.33 8.72
7 2 3 7.01 2.42
7 2 4 51.85 4.39
7 2 5 83.58 5.61
7 2 6 241.89 8.90
7 2 7 29.96 4.17
7 2 8 267.74 9.69
7 2 9 19.97 3.71
7 2 10 453.87 13.55
7 2 11 7.12 3.21
7 2 12 212.76 10.05
7 2 13 26.43 4.46
7 2 14 12.38 3.88
7 2 15 25.94 4.51
7 3 0 -3.69 2.30
7 3 1 89.94 5.48
7 3 2 196.00 7.79
7 3 3 62.67 4.65
7 3 4 533.29 13.40
7 3 5 16.21 3.38
7 3 6 371.94 11.87
7 3 7 29.94 4.14
7 3 8 82.34 5.82
7 3 9 38.00 4.65
7 3 10 8.45 3.20
7 3 11 77.18 6.04
7 3 12 97.50 7.00
7 3 13 2.28 3.55
7 3 14 196.78 10.01
7 3 15 1.67 3.63
7 4 0 442.93 11.81
7 4 1 6.35 2.66
7 4 2 378.49 11.30
7 4 3 30.63 3.90
7 4 4 52.23 5.05
7 4 5 83.52 5.86
7 4 6 56.64 5.19
7 4 7 27.07 3.87
7 4 8 170.90 8.27
7 4 9 4.54 2.81
7 4 10 248.53 10.60
7 4 11 15.93 3.81
7 4 12 91.36 7.00
7 4 13 26.37 4.13
7 4 14 8.37 3.56
7 5 0 -1.06 2.36
7 5 1 100.31 6.34
7 5 2 167.46 8.00
7 5 3 52.79 4.93
7 5 4 282.43 10.55
7 5 5 5.03 2.94
7 5 6 401.20 13.22
7 5 7 0.41 3.16
7 5 8 93.86 6.73
7 5 9 7.21 3.52
7 5 10 6.16 3.19
7 5 11 31.59 5.09
7 5 12 51.15 6.00
7 6 0 216.74 9.10
7 6 1 22.47 4.10
7 6 2 298.91 11.12
7 6 3 26.10 4.16
7 6 4 18.10 3.84
7 6 5 29.06 4.45
7 6 6 58.30 5.59
7 6 7 14.35 3.99
7 6 8 131.26 8.13
7 6 9 1.18 3.76
7 6 10 204.16 10.52
7 6 11 -2.09 3.30
7 7 0 -4.73 3.00
7 7 1 10.46 3.82
7 7 2 148.10 8.23
7 7 3 22.59 4.05
7 7 4 112.45 7.31
7 7 5 10.78 3.70
7 7 6 183.70 9.54
7 7 7 6.85 3.51
7 7 8 26.47 4.64
7 8 0 123.95 8.30
7 8 1 27.14 4.53
7 8 2 106.36 7.66
7 8 3 21.84 4.25
7 8 4 7.00 4.04
8 0 0 353.09 10.40
8 0 1 29.17 3.80
8 0 2 288.91 9.63
8 0 3 79.64 5.50
8 0 4 63.37 4.95
8 0 5 45.68 4.41
8 0 6 403.92 12.05
8 0 7 2.94 2.85
8 0 8 67.47 5.46
8 0 9 -1.38 3.33
8 0 10 453.61 14.36
8 0 11 5.50 3.46
8 0 12 118.65 7.94
8 0 13 69.98 6.49
8 0 14 9.16 3.54
8 1 0 4.35 2.25
8 1 1 160.72 7.00
8 1 2 142.76 6.76
8 1 3 16.41 3.05
8 1 4 297.64 10.11
8 1 5 6.85 3.06
8 1 6 417.26 12.55
8 1 7 207.75 9.22
8 1 8 125.43 7.27
8 1 9 127.38 7.38
8 1 10 11.24 3.14
8 1 11 51.00 5.31
8 1 12 41.74 5.11
8 1 13 22.02 4.25
8 1 14 138.23 9.11
8 2 0 318.50 10.24
8 2 1 8.64 2.81
8 2 2 445.29 12.09
8 2 3 64.26 4.98
8 2 4 105.53 6.28
8 2 5 138.28 7.17
8 2 6 89.23 5.96
8 2 7 49.61 5.15
8 2 8 80.37 5.97
8 2 9 2.01 2.84
8 2 10 244.62 10.55
8 2 11 29.96 4.69
8 2 12 80.14 6.74
8 2 13 43.27 5.33
8 3 0 0.90 2.61
8 3 1 182.69 8.03
8 3 2 97.55 5.99
8 3 3 27.39 4.05
8 3 4 175.54 8.13
8 3 5 13.44 3.31
8 3 6 294.72 11.27
8 3 7 44.25 4.96
8 3 8 39.01 4.97
8 3 9 100.52 6.76
8 3 10 12.07 3.93
8 3 11 38.43 5.14
8 3 12 50.11 5.76
8 3 13 3.79 4.13
8 4 0 296.33 10.59
8 4 1 9.59 2.94
8 4 2 206.01 9.02
8 4 3 74.53 5.82
8 4 4 20.43 3.57
8 4 5 100.54 6.72
8 4 6 6.57 3.10
8 4 7 26.60 4.25
8 4 8 111.59 7.78
8 4 9 7.20 3.72
8 4 10 115.69 7.52
8 4 11 30.10 4.97
8 4 12 83.66 7.34
8 5 0 -0.68 2.83
8 5 1 74.21 5.91
8 5 2 61.98 5.94
8 5 3 7.79 3.74
8 5 4 171.23 9.18
8 5 5 22.15 4.16
8 5 6 121.47 7.96
8 5 7 32.35 4.74
8 5 8 14.86 3.91
8 5 9 42.28 5.23
8 5 10 0.83 3.54
8 6 0 370.68 13.13
8 6 1 25.90 4.11
8 6 2 103.12 7.32
8 6 3 56.13 5.87
8 6 4 58.79 5.84
8 6 5 39.30 4.82
8 6 6 8.81 3.37
8 6 7 13.10 3.86
8 6 8 72.22 6.75
8 7 0 3.18 3.05
8 7 1 16.47 3.93
8 7 2 35.07 5.40
8 7 3 35.30 4.92
8 7 4 204.56 10.38
9 0 0 7.81 2.90
9 0 1 12.59 3.27
9 0 2 -1.19 2.38
9 0 3 161.04 7.89
9 0 4 2.54 2.70
9 0 5 542.19 15.17
9 0 6 2.40 2.95
9 0 7 207.94 9.77
9 0 8 -3.32 2.88
9 0 9 32.11 4.72
9 0 10 5.15 3.76
9 0 11 26.25 5.17
9 1 0 0.62 2.42
9 1 1 303.40 10.55
9 1 2 -7.13 2.60
9 1 3 64.42 5.26
9 1 4 55.11 5.46
9 1 5 52.11 5.30
9 1 6 2.89 3.23
9 1 7 178.79 9.30
9 1 8 7.98 3.65
9 1 9 243.98 11.15
9 1 10 7.57 3.66
9 1 11 183.18 9.96
9 2 0 28.33 3.66
9 2 1 27.81 4.09
9 2 2 19.18 4.00
9 2 3 205.51 9.24
9 2 4 22.52 4.21
9 2 5 266.67 10.65
9 2 6 -1.30 3.09
9 2 7 62.24 5.95
9 2 8 3.43 3.69
9 2 9 29.07 4.68
9 2 10 3.25 3.21
9 2 11 11.78 4.28
9 3 0 6.99 2.86
9 3 1 237.02 9.76
9 3 2 15.06 3.57
9 3 3 65.57 5.99
9 3 4 26.17 4.57
9 3 5 7.67 3.45
9 3 6 21.76 4.16
9 3 7 85.55 6.97
9 3 8 1.97 3.62
9 3 9 99.02 7.67
9 3 10 1.67 3.73
9 4 0 8.22 3.49
9 4 1 17.08 3.90
9 4 2 1.81 2.72
9 4 3 102.92 7.28
9 4 4 7.97 3.19
9 4 5 157.65 8.90
9 4 6 16.51 4.25
9 4 7 51.87 5.78
9 4 8 10.31 3.92
9 5 1 138.98 8.22
9 5 2 13.42 3.75
9 5 3 80.40 6.86
9 5 4 1.61 3.39
9 5 5 -7.78 3.27
9 5 6 28.33 4.31
9 6 0 2.88 3.50
9 6 1 26.31 4.84
10 0 0 114.42 7.62
10 0 1 21.97 3.85
10 0 2 11.20 3.71
10 0 3 144.59 8.29
10 0 4 6.63 3.68
10 0 5 79.73 6.62
10 0 6 -9.80 2.66
10 0 7 44.17 5.49
10 0 8 39.43 5.47
10 1 0 6.21 2.76
10 1 1 82.82 6.34
10 1 2 20.60 4.19
10 1 3 49.48 5.95
10 1 4 80.36 6.62
10 1 5 5.00 3.81
10 1 6 54.00 5.94
10 1 7 42.66 5.60
10 2 0 98.21 6.64
10 2 1 6.51 3.33
10 2 2 18.09 3.73
10 2 3 65.71 5.84
10 2 4 -2.71 3.10
10 2 5 140.64 8.86
10 2 6 12.72 4.22
10 2 7 76.21 6.82
10 3 0 2.26 2.94
10 3 1 71.93 6.29
10 3 2 26.53 4.69
10 3 3 16.75 4.26
10 3 4 73.56 6.41
10 3 5 -3.35 3.35
10 4 0 87.20 7.38
10 4 1 23.69 4.01
10 4 2 41.21 5.55
;
_shelx_hkl_checksum 59329
_shelx_res_file
;
TITL AGHL1 DCI-AG STADI4 -50DEGC PCA21 (C,A,B)
G:\AgHL1_struc\mulabs\AgHL1.res
created by SHELXL-2016/6 at 13:57:08 on 10-Mar-2017
CELL 0.71073 17.52200 8.95590 8.98600 90.00000 90.00000 90.00000
ZERR 4 0.00300 0.00180 0.00130 0.00000 0.00000 0.00000
LATT -1
SYMM -X, -Y, Z+ 0.50000
SYMM -X+ 0.50000, Y, Z+ 0.50000
SYMM X+ 0.50000, -Y, Z
SFAC C H N O AG
UNIT 44 40 20 16 4
TEMP -50
L.S. 10
FMAP 2
PLAN 10
BOND $H
OMIT 0 1 0
OMIT 1 1 0
DFIX 0.87 .02 N3 H3N
HTAB
EQIV $5 -X+1/2, Y, Z+1/2
HTAB N3 O1_$5
EQIV $2 X+1/2, -Y, Z
HTAB C2 O13_$2
EQIV $6 X+1/2, -Y, Z+1
HTAB C3 O12_$6
CONF
ACTA
WGHT 0.087200 0.889000
FVAR 0.49727
AG1 5 0.051368 0.364555 0.691869 11.00000 0.03524 0.04726 =
0.03805 0.00553 -0.00339 -0.00435
N1 3 0.380977 -0.024172 0.986260 11.00000 0.04849 0.03934 =
0.02336 0.00106 0.00255 0.00557
N2 3 0.483562 -0.192826 0.815436 11.00000 0.03604 0.03687 =
0.02845 -0.00114 -0.00409 0.00571
N3 3 0.269757 0.132933 0.849834 11.00000 0.04344 0.07251 =
0.02726 0.01041 0.00438 0.02055
H3N 2 0.279121 0.130709 0.944702 11.00000 0.08043
N4 3 0.173049 0.440835 0.658323 11.00000 0.03676 0.04588 =
0.05086 0.00998 -0.00368 0.00090
O1 4 0.312385 0.064156 0.623370 11.00000 0.04671 0.07449 =
0.02354 0.00628 0.00129 0.01690
C1 1 0.377477 -0.030143 0.835172 11.00000 0.03086 0.03899 =
0.02666 0.00262 0.00035 0.00248
C2 1 0.427131 -0.114254 0.751758 11.00000 0.03671 0.03617 =
0.02786 -0.00130 -0.00566 -0.00013
AFIX 43
H2 2 0.421457 -0.116833 0.647769 11.00000 -1.20000
AFIX 0
C3 1 0.489426 -0.181843 0.964042 11.00000 0.04696 0.04153 =
0.02851 0.00624 -0.00273 -0.00431
AFIX 43
H3 2 0.529260 -0.232096 1.013043 11.00000 -1.20000
AFIX 0
C4 1 0.437998 -0.097916 1.047306 11.00000 0.04316 0.04655 =
0.02359 0.00048 -0.00264 0.00201
AFIX 43
H4 2 0.444189 -0.093686 1.151129 11.00000 -1.20000
AFIX 0
C5 1 0.316274 0.059325 0.761338 11.00000 0.03972 0.04336 =
0.03435 0.00748 0.00126 0.00342
C6 1 0.207139 0.220306 0.791718 11.00000 0.03304 0.06054 =
0.03882 0.00595 0.00389 0.01059
AFIX 23
H6B 2 0.171943 0.242975 0.873408 11.00000 -1.20000
H6A 2 0.179317 0.159729 0.718878 11.00000 -1.20000
AFIX 0
C7 1 0.230381 0.364102 0.718990 11.00000 0.03628 0.04880 =
0.03539 -0.00353 -0.00100 -0.00023
C8 1 0.305317 0.414891 0.705638 11.00000 0.03642 0.05724 =
0.07685 -0.01128 0.00058 0.00496
AFIX 43
H8 2 0.345961 0.359520 0.745841 11.00000 -1.20000
AFIX 0
C9 1 0.318675 0.546305 0.633244 11.00000 0.03883 0.06678 =
0.11535 -0.01547 0.00422 -0.00732
AFIX 43
H9 2 0.368904 0.582281 0.625229 11.00000 -1.20000
AFIX 0
C10 1 0.260676 0.625563 0.572841 11.00000 0.07904 0.05503 =
0.12467 0.02869 0.01399 -0.01619
AFIX 43
H10 2 0.269429 0.716443 0.523370 11.00000 -1.20000
AFIX 0
C11 1 0.188086 0.567240 0.586976 11.00000 0.05082 0.05265 =
0.09806 0.03089 0.00517 0.00148
AFIX 43
H11 2 0.147229 0.619736 0.543869 11.00000 -1.20000
AFIX 0
N10 3 -0.005827 0.349764 0.374000 11.00000 0.03995 0.04773 =
0.02937 0.00164 -0.00114 0.00914
O11 4 -0.003864 0.461028 0.454328 11.00000 0.10615 0.06123 =
0.04792 -0.02122 -0.02393 0.02460
O12 4 -0.011153 0.369079 0.236864 11.00000 0.13529 0.06398 =
0.02229 -0.00370 -0.01163 0.00525
O13 4 -0.002808 0.224735 0.425412 11.00000 0.14735 0.04631 =
0.06151 0.01057 -0.00786 0.01203
HKLF 4 1 0 0 1 1 0 0 0 1 0
REM AGHL1 DCI-AG STADI4 -50DEGC PCA21 (C,A,B)
REM R1 = 0.0465 for 2384 Fo > 4sig(Fo) and 0.0523 for all 2628 data
REM 194 parameters refined using 2 restraints
END
WGHT 0.0872 0.8890
REM Instructions for potential hydrogen bonds
HTAB N3 O1_$5
HTAB C2 O13_$2
HTAB C3 O12_$6
REM Highest difference peak 1.036, deepest hole -1.561, 1-sigma level 0.142
Q1 1 0.0489 0.4781 0.7437 11.00000 0.05 1.04
Q2 1 0.0500 0.4809 0.6468 11.00000 0.05 1.03
Q3 1 0.0538 0.2562 0.6536 11.00000 0.05 1.01
Q4 1 0.0501 0.2544 0.7313 11.00000 0.05 1.00
Q5 1 0.0025 0.4093 0.6725 11.00000 0.05 0.53
Q6 1 -0.0025 0.4121 0.7831 11.00000 0.05 0.53
Q7 1 0.0113 0.5733 0.3935 11.00000 0.05 0.46
Q8 1 0.4959 -0.3037 0.7922 11.00000 0.05 0.43
Q9 1 -0.0575 0.3891 0.2963 11.00000 0.05 0.39
Q10 1 0.0477 0.4168 0.4142 11.00000 0.05 0.38
;
_shelx_res_checksum 38829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag1 0.05137(3) 0.36456(6) 0.69187(15) 0.0402(3) Uani d 1
N N1 0.3810(5) -0.0242(8) 0.9863(8) 0.0371(16) Uani d 1
N N2 0.4836(4) -0.1928(9) 0.8154(8) 0.0338(15) Uani d 1
N N3 0.2698(5) 0.1329(10) 0.8498(9) 0.048(2) Uani d 1
H H3N 0.279(8) 0.131(14) 0.945(5) 0.08(5) Uiso d 1
N N4 0.1730(4) 0.4408(9) 0.6583(9) 0.045(2) Uani d 1
O O1 0.3124(5) 0.0642(12) 0.6234(8) 0.048(2) Uani d 1
C C1 0.3775(5) -0.0301(10) 0.8352(9) 0.0322(17) Uani d 1
C C2 0.4271(6) -0.1143(9) 0.7518(11) 0.0336(18) Uani d 1
H H2 0.421457 -0.116833 0.647769 0.040 Uiso calc 1
C C3 0.4894(6) -0.1818(12) 0.9640(11) 0.039(2) Uani d 1
H H3 0.529260 -0.232096 1.013043 0.047 Uiso calc 1
C C4 0.4380(6) -0.0979(12) 1.0473(10) 0.038(2) Uani d 1
H H4 0.444189 -0.093686 1.151129 0.045 Uiso calc 1
C C5 0.3163(7) 0.0593(13) 0.7613(12) 0.039(3) Uani d 1
C C6 0.2071(5) 0.2203(12) 0.7917(11) 0.044(2) Uani d 1
H H6B 0.171943 0.242975 0.873408 0.053 Uiso calc 1
H H6A 0.179317 0.159729 0.718878 0.053 Uiso calc 1
C C7 0.2304(5) 0.3641(9) 0.7190(11) 0.040(3) Uani d 1
C C8 0.3053(5) 0.4149(12) 0.706(2) 0.057(3) Uani d 1
H H8 0.345961 0.359520 0.745841 0.068 Uiso calc 1
C C9 0.3187(7) 0.5463(16) 0.6332(18) 0.074(4) Uani d 1
H H9 0.368904 0.582281 0.625229 0.088 Uiso calc 1
C C10 0.2607(11) 0.6256(14) 0.573(3) 0.086(5) Uani d 1
H H10 0.269429 0.716443 0.523371 0.103 Uiso calc 1
C C11 0.1881(7) 0.5672(14) 0.5870(18) 0.067(3) Uani d 1
H H11 0.147229 0.619736 0.543869 0.081 Uiso calc 1
N N10 -0.0058(5) 0.3498(9) 0.3740(9) 0.0390(18) Uani d 1
O O11 -0.0039(7) 0.4610(9) 0.4543(11) 0.072(3) Uani d 1
O O12 -0.0112(8) 0.3691(9) 0.2369(8) 0.074(3) Uani d 1
O O13 -0.0028(7) 0.2247(10) 0.4254(12) 0.085(4) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0352(4) 0.0473(4) 0.0380(4) -0.0043(2) -0.0034(4) 0.0055(5)
N1 0.048(4) 0.039(4) 0.023(3) 0.006(3) 0.003(3) 0.001(3)
N2 0.036(4) 0.037(4) 0.028(4) 0.006(3) -0.004(3) -0.001(3)
N3 0.043(5) 0.073(6) 0.027(4) 0.021(4) 0.004(4) 0.010(4)
N4 0.037(4) 0.046(4) 0.051(6) 0.001(3) -0.004(3) 0.010(4)
O1 0.047(5) 0.074(6) 0.024(5) 0.017(5) 0.001(3) 0.006(4)
C1 0.031(4) 0.039(4) 0.027(4) 0.002(3) 0.000(3) 0.003(3)
C2 0.037(4) 0.036(4) 0.028(4) 0.000(4) -0.006(4) -0.001(3)
C3 0.047(6) 0.042(5) 0.029(5) -0.004(4) -0.003(4) 0.006(4)
C4 0.043(5) 0.047(5) 0.024(4) 0.002(4) -0.003(3) 0.000(4)
C5 0.040(6) 0.043(6) 0.034(7) 0.003(5) 0.001(5) 0.007(5)
C6 0.033(5) 0.061(6) 0.039(5) 0.011(4) 0.004(4) 0.006(4)
C7 0.036(5) 0.049(5) 0.035(8) 0.000(3) -0.001(4) -0.004(4)
C8 0.036(4) 0.057(5) 0.077(8) 0.005(4) 0.001(7) -0.011(8)
C9 0.039(6) 0.067(8) 0.115(13) -0.007(6) 0.004(6) -0.015(7)
C10 0.079(10) 0.055(8) 0.125(15) -0.016(7) 0.014(10) 0.029(8)
C11 0.051(7) 0.053(7) 0.098(10) 0.001(5) 0.005(6) 0.031(7)
N10 0.040(4) 0.048(5) 0.029(4) 0.009(3) -0.001(3) 0.002(3)
O11 0.106(7) 0.061(6) 0.048(4) 0.025(6) -0.024(4) -0.021(5)
O12 0.135(10) 0.064(6) 0.022(4) 0.005(5) 0.012(4) 0.004(3)
O13 0.147(11) 0.046(5) 0.062(6) 0.012(6) -0.008(7) 0.011(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N4 4_455 . 140.8(3) y
N2 Ag1 O11 4_455 . 117.1(3) y
N4 Ag1 O11 . . 98.5(3) y
N2 Ag1 O12 4_455 2_565 115.0(3) y
N4 Ag1 O12 . 2_565 89.9(4) y
O11 Ag1 O12 . 2_565 72.6(3) y
C4 N1 C1 . . 115.5(8) ?
C2 N2 C3 . . 116.2(8) ?
C2 N2 Ag1 . 4 122.7(6) ?
C3 N2 Ag1 . 4 120.2(7) ?
C5 N3 C6 . . 121.5(9) ?
C5 N3 H3N . . 118(9) ?
C6 N3 H3N . . 121(9) ?
C11 N4 C7 . . 119.2(9) ?
C11 N4 Ag1 . . 120.6(7) ?
C7 N4 Ag1 . . 120.0(6) ?
N1 C1 C2 . . 122.5(8) ?
N1 C1 C5 . . 117.0(8) ?
C2 C1 C5 . . 120.4(8) ?
N2 C2 C1 . . 121.4(9) ?
N2 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
N2 C3 C4 . . 121.6(10) ?
N2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
N1 C4 C3 . . 122.5(9) ?
N1 C4 H4 . . 118.7 ?
C3 C4 H4 . . 118.7 ?
O1 C5 N3 . . 123.5(12) ?
O1 C5 C1 . . 120.1(11) ?
N3 C5 C1 . . 116.4(9) ?
N3 C6 C7 . . 114.6(8) ?
N3 C6 H6B . . 108.6 ?
C7 C6 H6B . . 108.6 ?
N3 C6 H6A . . 108.6 ?
C7 C6 H6A . . 108.6 ?
H6B C6 H6A . . 107.6 ?
N4 C7 C8 . . 120.4(9) ?
N4 C7 C6 . . 114.6(8) ?
C8 C7 C6 . . 125.0(9) ?
C9 C8 C7 . . 118.9(11) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 121.0(12) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 117.2(12) ?
C9 C10 H10 . . 121.4 ?
C11 C10 H10 . . 121.4 ?
N4 C11 C10 . . 123.4(12) ?
N4 C11 H11 . . 118.3 ?
C10 C11 H11 . . 118.3 ?
O13 N10 O11 . . 121.5(10) ?
O13 N10 O12 . . 120.5(9) ?
O11 N10 O12 . . 118.0(9) ?
N10 O11 Ag1 . . 103.4(6) ?
N10 O12 Ag1 . 2_564 108.1(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 4_455 2.238(7) y
Ag1 N4 . 2.259(8) y
Ag1 O11 . 2.498(9) y
Ag1 O12 2_565 2.520(9) y
Ag1 O13 . 2.864(8) y
N1 C4 . 1.317(12) ?
N1 C1 . 1.360(11) ?
N2 C2 . 1.342(12) ?
N2 C3 . 1.343(12) ?
N3 C5 . 1.316(14) ?
N3 C6 . 1.445(12) ?
N3 H3N . 0.87(3) ?
N4 C11 . 1.327(14) ?
N4 C7 . 1.334(12) ?
O1 C5 . 1.242(10) ?
C1 C2 . 1.373(13) ?
C1 C5 . 1.494(14) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.392(16) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
C6 C7 . 1.500(13) ?
C6 H6B . 0.9800 ?
C6 H6A . 0.9800 ?
C7 C8 . 1.395(14) ?
C8 C9 . 1.36(2) ?
C8 H8 . 0.9400 ?
C9 C10 . 1.35(2) ?
C9 H9 . 0.9400 ?
C10 C11 . 1.38(2) ?
C10 H10 . 0.9400 ?
C11 H11 . 0.9400 ?
N10 O13 . 1.212(12) ?
N10 O11 . 1.231(12) ?
N10 O12 . 1.248(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3N O1 3 0.87(3) 2.35(12) 2.914(12) 123(11)
C2 H2 O13 4 0.94 2.59 3.330(15) 136
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C4 N1 C1 C2 . . 3.7(14)
C4 N1 C1 C5 . . -176.6(9)
C3 N2 C2 C1 . . -1.3(14)
Ag1 N2 C2 C1 4 . 167.9(6)
N1 C1 C2 N2 . . -1.7(14)
C5 C1 C2 N2 . . 178.5(9)
C2 N2 C3 C4 . . 2.3(15)
Ag1 N2 C3 C4 4 . -167.2(7)
C1 N1 C4 C3 . . -2.7(14)
N2 C3 C4 N1 . . -0.2(16)
C6 N3 C5 O1 . . 3(2)
C6 N3 C5 C1 . . -178.4(9)
N1 C1 C5 O1 . . 176.6(13)
C2 C1 C5 O1 . . -3.7(19)
N1 C1 C5 N3 . . -1.8(15)
C2 C1 C5 N3 . . 178.0(10)
C5 N3 C6 C7 . . -73.6(14)
C11 N4 C7 C8 . . -1.0(16)
Ag1 N4 C7 C8 . . -176.5(9)
C11 N4 C7 C6 . . -177.8(11)
Ag1 N4 C7 C6 . . 6.7(11)
N3 C6 C7 N4 . . 176.6(9)
N3 C6 C7 C8 . . -0.1(15)
N4 C7 C8 C9 . . 2(2)
C6 C7 C8 C9 . . 178.3(13)
C7 C8 C9 C10 . . -1(2)
C8 C9 C10 C11 . . 0(3)
C7 N4 C11 C10 . . -1(2)
Ag1 N4 C11 C10 . . 174.9(14)
C9 C10 C11 N4 . . 1(3)
O13 N10 O11 Ag1 . . 19.1(14)
O12 N10 O11 Ag1 . . -160.9(10)
O13 N10 O12 Ag1 . 2_564 164.7(9)
O11 N10 O12 Ag1 . 2_564 -15.2(14)
_cod_database_fobs_code 2242091