#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178663 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4077414
loop_
_publ_author_name
'Zheng, Shao-Liang'
'Tong, Ming-Liang'
'Tan, Song-De'
'Wang, Yu'
'Shi, Jian-Xin'
'Tong, Ye-Xiang'
'Lee, Hung Kay'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, and Properties of Three Novel Coordination
 Polymers of Silver(I) Aromatic Carboxylates with Hexamethylenetetramine
 Exhibiting Unique Metal−π Interaction
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5319
_journal_paper_doi               10.1021/om010601e
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C30 H28 Ag4 N4 O10'
_chemical_formula_weight         1036.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.60(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.460(7)
_cell_length_b                   10.902(5)
_cell_length_c                   17.884(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2942(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.472
_diffrn_measured_fraction_theta_max 0.472
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3317
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.827
_refine_diff_density_min         -3.453
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1376P)²+5.5368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2673
_reflns_number_total             3199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010601e.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+5.5368P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+5.5368P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag -0.00266(4) 0.10576(5) 0.41713(3) 0.0331(3) Uani 1 d .
Ag2 Ag 0.22099(4) 0.51604(6) 0.29694(3) 0.0330(2) Uani 1 d .
O1 O 0.4037(3) 0.5114(5) 0.4938(3) 0.0323(12) Uani 1 d .
O2 O 0.3257(4) 0.4517(7) 0.5764(4) 0.0522(18) Uani 1 d .
O3 O -0.1051(4) 0.9753(5) 0.3123(3) 0.0387(13) Uani 1 d .
O4 O -0.1958(3) 0.8311(6) 0.3364(4) 0.0414(14) Uani 1 d .
O1W O 0.2120(5) 0.5807(6) 0.1713(3) 0.0484(16) Uani 1 d .
H1WA H 0.2711 0.6132 0.1720 0.080 Uiso 1 d R
H1WB H 0.1730 0.6523 0.1661 0.080 Uiso 1 d R
N1 N -0.0059(4) 0.2469(5) 0.3177(3) 0.0216(11) Uani 1 d .
N2 N 0.0811(4) 0.4051(5) 0.2696(3) 0.0227(11) Uani 1 d .
C1 C 0.1738(4) 0.5787(6) 0.4946(4) 0.0248(13) Uani 1 d .
H1A H 0.1672 0.5293 0.5374 0.080 Uiso 1 d R
C2 C 0.2540(4) 0.5798(6) 0.4720(4) 0.0240(13) Uani 1 d .
C3 C 0.2629(4) 0.6541(6) 0.4083(3) 0.0220(12) Uani 1 d .
H3A H 0.3188 0.6561 0.3932 0.080 Uiso 1 d R
C4 C 0.1929(4) 0.7224(6) 0.3683(4) 0.0238(13) Uani 1 d .
H4A H 0.1996 0.7695 0.3246 0.080 Uiso 1 d R
C5 C 0.0373(4) 0.7979(6) 0.3550(4) 0.0231(13) Uani 1 d .
H5A H 0.0436 0.8512 0.3137 0.080 Uiso 1 d R
C6 C -0.0416(4) 0.7944(6) 0.3789(4) 0.0244(13) Uani 1 d .
C7 C -0.0511(4) 0.7214(7) 0.4422(4) 0.0263(14) Uani 1 d .
H7A H -0.1063 0.7205 0.4585 0.080 Uiso 1 d R
C8 C 0.0192(5) 0.6517(7) 0.4800(4) 0.0269(14) Uani 1 d .
H8A H 0.0136 0.6041 0.5238 0.080 Uiso 1 d R
C9 C 0.1004(4) 0.6500(6) 0.4548(3) 0.0219(12) Uani 1 d .
C10 C 0.1104(4) 0.7229(6) 0.3914(4) 0.0215(12) Uani 1 d .
C11 C 0.3326(4) 0.5077(7) 0.5169(4) 0.0267(14) Uani 1 d .
C12 C -0.1199(5) 0.8742(7) 0.3394(4) 0.0279(14) Uani 1 d .
C13 C 0.0737(5) 0.3263(6) 0.3359(4) 0.0244(13) Uani 1 d .
H13A H 0.1258 0.2761 0.3498 0.080 Uiso 1 d R
H13B H 0.0707 0.3775 0.3790 0.080 Uiso 1 d R
C14 C 0.0000 0.4826(9) 0.2500 0.0259(19) Uani 1 d S
H14A H 0.0033 0.5343 0.2073 0.080 Uiso 1 d R
C15 C -0.0847(4) 0.3250(6) 0.2964(4) 0.0234(13) Uani 1 d .
H15A H -0.0900 0.3749 0.3394 0.080 Uiso 1 d R
H15B H -0.1364 0.2740 0.2835 0.080 Uiso 1 d R
C16 C 0.0000 0.1699(9) 0.2500 0.026(2) Uani 1 d S
H16A H -0.0514 0.1182 0.2372 0.080 Uiso 1 d R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ag1 N1 141.26(18) 7_556 .
O1 Ag1 O1 76.41(19) 7_556 3_445
N1 Ag1 O1 142.13(18) . 3_445
O1 Ag1 O3 113.49(19) 7_556 1_545
N1 Ag1 O3 84.43(18) . 1_545
O1 Ag1 O3 80.27(19) 3_445 1_545
O1W Ag2 O4 116.8(2) . 3_545
O1W Ag2 N2 95.3(2) . .
O4 Ag2 N2 92.12(19) 3_545 .
O1W Ag2 C3 122.9(2) . .
O4 Ag2 C3 104.2(2) 3_545 .
N2 Ag2 C3 122.1(2) . .
O1W Ag2 C4 103.0(2) . .
O4 Ag2 C4 134.2(2) 3_545 .
N2 Ag2 C4 106.57(19) . .
C3 Ag2 C4 30.8(2) . .
C11 O1 Ag1 104.3(4) . 7_556
C11 O1 Ag1 150.6(5) . 3
Ag1 O1 Ag1 103.59(19) 7_556 3
C12 O3 Ag1 109.8(5) . 1_565
C12 O4 Ag2 97.6(5) . 3_455
Ag2 O1W O2 130.7(3) . 6_565
Ag2 O1W O4 109.6(3) . 2
O2 O1W O4 99.3(3) 6_565 2
C15 N1 C13 108.7(5) . .
C15 N1 C16 108.0(5) . .
C13 N1 C16 108.1(4) . .
C15 N1 Ag1 117.3(4) . .
C13 N1 Ag1 109.7(4) . .
C16 N1 Ag1 104.6(4) . .
C15 N2 C13 108.5(5) 2 .
C15 N2 C14 108.9(5) 2 .
C13 N2 C14 107.9(5) . .
C15 N2 Ag2 105.5(4) 2 .
C13 N2 Ag2 110.2(4) . .
C14 N2 Ag2 115.5(4) . .
C2 C1 C9 121.0(6) . .
C1 C2 C3 119.0(6) . .
C1 C2 C11 120.3(6) . .
C3 C2 C11 120.7(6) . .
C4 C3 C2 121.3(6) . .
C4 C3 Ag2 82.7(4) . .
C2 C3 Ag2 104.1(4) . .
C3 C4 C10 120.2(6) . .
C3 C4 Ag2 66.5(4) . .
C10 C4 Ag2 113.0(4) . .
C6 C5 C10 120.5(6) . .
C5 C6 C7 121.1(6) . .
C5 C6 C12 120.3(6) . .
C7 C6 C12 118.6(6) . .
C8 C7 C6 119.6(6) . .
C7 C8 C9 120.5(6) . .
C10 C9 C8 120.2(6) . .
C10 C9 C1 119.2(6) . .
C8 C9 C1 120.6(6) . .
C9 C10 C4 119.3(6) . .
C9 C10 C5 118.0(6) . .
C4 C10 C5 122.6(6) . .
O2 C11 O1 122.5(7) . .
O2 C11 C2 119.7(6) . .
O1 C11 C2 117.7(6) . .
O3 C12 O4 124.4(7) . .
O3 C12 C6 119.3(7) . .
O4 C12 C6 116.3(6) . .
N1 C13 N2 111.5(5) . .
N2 C14 N2 110.8(7) 2 .
N1 C15 N2 112.2(5) . 2
N1 C16 N1 111.6(7) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.334(5) 7_556
Ag1 N1 2.343(5) .
Ag1 O1 2.428(5) 3_445
Ag1 O3 2.598(6) 1_545
Ag2 O1W 2.329(6) .
Ag2 O4 2.413(6) 3_545
Ag2 N2 2.433(6) .
Ag2 C3 2.467(6) .
Ag2 C4 2.669(7) .
O1 C11 1.258(8) .
O1 Ag1 2.334(5) 7_556
O1 Ag1 2.428(5) 3
O2 C11 1.251(9) .
O3 C12 1.245(9) .
O3 Ag1 2.598(6) 1_565
O4 C12 1.255(9) .
O4 Ag2 2.413(6) 3_455
O1W O2 2.721(8) 6_565
O1W O4 2.741(9) 2
N1 C15 1.466(8) .
N1 C13 1.483(9) .
N1 C16 1.493(7) .
N2 C15 1.479(8) 2
N2 C13 1.489(8) .
N2 C14 1.489(8) .
C1 C2 1.386(9) .
C1 C9 1.430(9) .
C2 C3 1.430(9) .
C2 C11 1.520(9) .
C3 C4 1.377(9) .
C4 C10 1.424(9) .
C5 C6 1.379(9) .
C5 C10 1.432(9) .
C6 C7 1.417(10) .
C6 C12 1.532(9) .
C7 C8 1.376(10) .
C8 C9 1.424(9) .
C9 C10 1.421(9) .
C14 N2 1.489(8) 2
C15 N2 1.479(8) 2
C16 N1 1.493(7) 2
