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#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334864.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_4334864
loop_
_publ_author_name
'Zhu-Yan Zhang'
'Zhao-Peng Deng'
'Li-Hua Huo'
'Hui Zhao'
'Shan Gao'
_publ_section_title
;
 Well-Designed Strategy To Construct Helical Silver(I) Coordination
 Polymers from Flexible Unsymmetrical Bis(pyridyl) Ligands: Syntheses,
 Structures, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5914
_journal_page_last               5923
_journal_paper_doi               10.1021/ic400055t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C11 H11 Ag N4 O3'
_chemical_formula_sum            'C11 H11 Ag N4 O3'
_chemical_formula_weight         355.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6939(19)
_cell_length_b                   9.5621(19)
_cell_length_c                   13.715(3)
_cell_measurement_reflns_used    4018
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.03
_cell_volume                     1242.9(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_structure_refinement  'ORTEP-II (Johnson, 1976)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11102
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.7578
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.4113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                1555
_reflns_number_total             2827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400055t_si_002_2.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        1242.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4334864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.88138(6) 0.59257(6) 0.70112(4) 0.0791(3) Uani 1 1 d .
O1 O 0.8328(6) 0.8380(6) 0.7619(4) 0.0893(15) Uani 1 1 d .
O2 O 0.9796(7) 0.8975(7) 0.6728(5) 0.109(2) Uani 1 1 d .
O3 O 0.8741(6) 1.0547(6) 0.7435(4) 0.0876(15) Uani 1 1 d .
N1 N 0.8452(6) 0.5830(5) 0.5371(4) 0.0605(13) Uani 1 1 d .
N2 N 0.6785(6) 0.4105(5) 0.5319(4) 0.0692(15) Uani 1 1 d .
H2N H 0.7074 0.4046 0.5955 0.083 Uiso 1 1 calc R
N3 N 0.5170(6) -0.0071(5) 0.3386(4) 0.0610(13) Uani 1 1 d .
N4 N 0.8988(7) 0.9294(7) 0.7247(4) 0.0697(16) Uani 1 1 d .
C1 C 0.9209(7) 0.6684(7) 0.4901(5) 0.0669(17) Uani 1 1 d .
H1 H 0.9890 0.7252 0.5288 0.080 Uiso 1 1 calc R
C2 C 0.9024(8) 0.6760(8) 0.3881(6) 0.077(2) Uani 1 1 d .
H2 H 0.9569 0.7359 0.3582 0.093 Uiso 1 1 calc R
C3 C 0.8010(9) 0.5921(8) 0.3316(6) 0.079(2) Uani 1 1 d .
H3 H 0.7846 0.5972 0.2625 0.095 Uiso 1 1 calc R
C4 C 0.7240(8) 0.5015(8) 0.3758(5) 0.0702(18) Uani 1 1 d .
H4 H 0.6565 0.4439 0.3373 0.084 Uiso 1 1 calc R
C5 C 0.7488(7) 0.4968(6) 0.4807(5) 0.0599(16) Uani 1 1 d .
C6 C 0.5580(7) 0.3283(7) 0.4856(5) 0.0701(18) Uani 1 1 d .
H6A H 0.5049 0.3807 0.4295 0.084 Uiso 1 1 calc R
H6B H 0.4976 0.3166 0.5331 0.084 Uiso 1 1 calc R
C7 C 0.5894(7) 0.1859(6) 0.4489(5) 0.0581(15) Uani 1 1 d .
C8 C 0.7089(8) 0.1114(7) 0.4944(5) 0.0712(19) Uani 1 1 d .
H8 H 0.7732 0.1501 0.5475 0.085 Uiso 1 1 calc R
C9 C 0.7310(8) -0.0193(8) 0.4604(5) 0.079(2) Uani 1 1 d .
H9 H 0.8118 -0.0693 0.4885 0.095 Uiso 1 1 calc R
C10 C 0.6317(8) -0.0760(7) 0.3836(5) 0.0723(19) Uani 1 1 d .
H10 H 0.6457 -0.1663 0.3625 0.087 Uiso 1 1 calc R
C11 C 0.4977(7) 0.1219(7) 0.3721(5) 0.0641(17) Uani 1 1 d .
H11 H 0.4173 0.1708 0.3414 0.077 Uiso 1 1 calc 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
N1 Ag1 N3 142.36(18) . 4_666
N1 Ag1 O1 111.65(17) . .
N3 Ag1 O1 100.20(18) 4_666 .
N4 O1 Ag1 111.1(5) . .
C1 N1 C5 118.2(6) . .
C1 N1 Ag1 118.4(4) . .
C5 N1 Ag1 123.3(4) . .
C5 N2 C6 123.5(6) . .
C5 N2 H2N 118.2 . .
C6 N2 H2N 118.2 . .
C10 N3 C11 117.4(6) . .
C10 N3 Ag1 120.1(4) . 4_565
C11 N3 Ag1 122.0(4) . 4_565
O2 N4 O1 121.1(7) . .
O2 N4 O3 122.5(7) . .
O1 N4 O3 116.4(7) . .
N1 C1 C2 123.4(7) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 117.9(7) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C4 C3 C2 120.9(7) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.6 . .
C3 C4 C5 118.7(7) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N2 C5 N1 115.7(6) . .
N2 C5 C4 123.5(6) . .
N1 C5 C4 120.8(6) . .
N2 C6 C7 116.0(6) . .
N2 C6 H6A 108.3 . .
C7 C6 H6A 108.3 . .
N2 C6 H6B 108.3 . .
C7 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C11 C7 C8 117.4(6) . .
C11 C7 C6 121.1(6) . .
C8 C7 C6 121.5(6) . .
C9 C8 C7 119.4(6) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.1(7) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N3 C10 C9 122.8(6) . .
N3 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N3 C11 C7 123.9(6) . .
N3 C11 H11 118.0 . .
C7 C11 H11 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.205(5) .
Ag1 N3 2.216(5) 4_666
Ag1 O1 2.567(5) .
O1 N4 1.254(8) .
O2 N4 1.202(8) .
O3 N4 1.259(7) .
N1 C1 1.349(8) .
N1 C5 1.359(8) .
N2 C5 1.357(8) .
N2 C6 1.441(8) .
N2 H2N 0.8600 .
N3 C10 1.328(8) .
N3 C11 1.343(8) .
N3 Ag1 2.216(5) 4_565
C1 C2 1.375(9) .
C1 H1 0.9300 .
C2 C3 1.374(10) .
C2 H2 0.9300 .
C3 C4 1.366(10) .
C3 H3 0.9300 .
C4 C5 1.408(9) .
C4 H4 0.9300 .
C6 C7 1.504(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C11 1.372(9) .
C7 C8 1.391(9) .
C8 C9 1.366(9) .
C8 H8 0.9300 .
C9 C10 1.380(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O1 0.86 2.17 2.935(8) 148.4 2_646
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
_geom_torsion_site_symmetry_1
N1 Ag1 O1 N4 -51.9(5) .
N3 Ag1 O1 N4 107.6(4) 4_666
N3 Ag1 N1 C1 -86.6(5) 4_666
O1 Ag1 N1 C1 59.2(5) .
N3 Ag1 N1 C5 94.5(5) 4_666
O1 Ag1 N1 C5 -119.8(4) .
Ag1 O1 N4 O2 -4.3(8) .
Ag1 O1 N4 O3 174.7(4) .
C5 N1 C1 C2 2.1(9) .
Ag1 N1 C1 C2 -176.9(5) .
N1 C1 C2 C3 0.3(10) .
C1 C2 C3 C4 -1.8(10) .
C2 C3 C4 C5 1.0(10) .
C6 N2 C5 N1 169.9(5) .
C6 N2 C5 C4 -8.8(9) .
C1 N1 C5 N2 178.3(5) .
Ag1 N1 C5 N2 -2.8(7) .
C1 N1 C5 C4 -3.0(8) .
Ag1 N1 C5 C4 176.0(4) .
C3 C4 C5 N2 -179.9(6) .
C3 C4 C5 N1 1.5(9) .
C5 N2 C6 C7 88.1(8) .
N2 C6 C7 C11 -153.8(6) .
N2 C6 C7 C8 29.2(9) .
C11 C7 C8 C9 1.0(10) .
C6 C7 C8 C9 178.1(6) .
C7 C8 C9 C10 -2.0(11) .
C11 N3 C10 C9 -1.5(10) .
Ag1 N3 C10 C9 170.2(6) 4_565
C8 C9 C10 N3 2.4(12) .
C10 N3 C11 C7 0.4(10) .
Ag1 N3 C11 C7 -171.2(5) 4_565
C8 C7 C11 N3 -0.2(10) .
C6 C7 C11 N3 -177.3(6) .
