#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:50:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178536 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/42/4064279.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_4064279
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Li, Ming-Shuai'
'Zhu, Zhi-Biao'
'Huo, Li-Hua'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Rare Organosilver(I) Coordination Polymers Constructed from
 Hydroxyl-Substituted Benzenesulfonic Acids: Syntheses, Structures and
 Characterizations
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1961
_journal_paper_doi               10.1021/om200009f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C6 H2 Ag4 N O11 S2, Ag H6 N2'
_chemical_formula_sum            'C6 H8 Ag5 N3 O11 S2'
_chemical_formula_weight         901.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.761(2)
_cell_length_b                   23.561(5)
_cell_length_c                   5.7475(11)
_cell_measurement_reflns_used    6190
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      3.12
_cell_volume                     1592.2(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    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7861
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.370
_exptl_absorpt_correction_T_max  0.4692
_exptl_absorpt_correction_T_min  0.3481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.663
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+16.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1736
_reflns_number_total             1868
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om200009f_si_002.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4064279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.13916(4) 0.26199(2) 0.33609(8) 0.0284(2) Uani 1 1 d .
Ag2 Ag 0.30926(5) 0.14031(2) 0.19092(9) 0.0341(2) Uani 1 1 d .
Ag3 Ag 0.26410(9) 0.5000 -0.05718(16) 0.0472(3) Uani 1 2 d SD
S1 S 0.33067(12) 0.36785(6) 0.3059(2) 0.0203(3) Uani 1 1 d .
O1 O 0.2140(4) 0.3578(2) 0.2147(8) 0.0277(10) Uani 1 1 d .
O2 O 0.3642(4) 0.4264(2) 0.2837(9) 0.0340(11) Uani 1 1 d .
O3 O 0.3423(4) 0.3467(2) 0.5447(8) 0.0298(10) Uani 1 1 d .
O4 O 0.3416(4) 0.23977(18) 0.2513(8) 0.0235(9) Uani 1 1 d .
O5 O 0.4367(10) 0.0758(3) 0.361(2) 0.0333(11) Uani 1 1 d .
O6 O 0.5000 0.1531(4) 0.5000 0.049(2) Uani 1 2 d S
N1 N 0.5000 0.1016(5) 0.5000 0.067(4) Uani 1 2 d S
N2 N 0.1329(14) 0.5000 0.172(3) 0.114(7) Uani 1 2 d SD
H2N1 H 0.0929(19) 0.4705(2) 0.149(5) 0.171 Uiso 1 1 d D
H2N2 H 0.160(3) 0.5000 0.310(4) 0.171 Uiso 1 2 d SD
N3 N 0.3978(10) 0.5000 -0.2949(17) 0.046(2) Uani 1 2 d SD
H3N1 H 0.455(8) 0.5000 -0.200(19) 0.070 Uiso 1 2 d SD
H3N2 H 0.400(7) 0.4705(2) -0.380(3) 0.070 Uiso 1 1 d D
C1 C 0.5000 0.2388(3) 0.0000 0.0183(15) Uani 1 2 d S
H1 H 0.5000 0.1993 0.0000 0.022 Uiso 1 2 calc SR
C2 C 0.4171(5) 0.2678(2) 0.1357(10) 0.0185(11) Uani 1 1 d .
C3 C 0.4219(5) 0.3280(2) 0.1347(9) 0.0194(11) Uani 1 1 d .
C4 C 0.5000 0.3564(3) 0.0000 0.0180(15) Uani 1 2 d S
H4 H 0.5000 0.3959 0.0000 0.022 Uiso 1 2 calc SR
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'
S S 0.1246 0.1234 '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
O4 Ag1 O4 97.02(14) 7_556 .
O4 Ag1 C1 144.60(11) 7_556 7
O4 Ag1 C1 117.20(12) . 7
O4 Ag1 O1 105.39(16) 7_556 .
O4 Ag1 O1 78.09(14) . .
C1 Ag1 O1 91.1(2) 7 .
C1 Ag1 O3 103.9(2) 7 7_556
O4 Ag1 O3 77.03(14) . 7_556
O4 Ag1 O3 73.79(15) 7_556 7_556
O1 Ag1 O3 154.77(15) . 7_556
O3 Ag1 O6 130.9(1) 7_556 7_556
C1 Ag1 O6 83.50(14) 7 7_556
O4 Ag1 O6 142.5(1) . 7_556
O4 Ag1 O6 73.5(1) 7_556 7_556
O1 Ag1 O6 70.2(1) . 7_556
O4 Ag1 Ag1 50.10(11) 7_556 7_556
O4 Ag1 Ag1 46.92(11) . 7_556
C1 Ag1 Ag1 162.41(11) 7 7_556
O1 Ag1 Ag1 92.05(11) . 7_556
O5 Ag2 O1 119.2(4) . 7
O5 Ag2 O3 107.3(4) . 7_556
O1 Ag2 O3 124.02(16) 7 7_556
O5 Ag2 O4 118.5(2) . .
O1 Ag2 O4 98.07(16) 7 .
O3 Ag2 O4 84.34(16) 7_556 .
O6 Ag2 O1 133.8(1) . 7
O6 Ag2 O3 100.3(4) . 7_556
O6 Ag2 O4 71.7(1) . .
O5 Ag2 O6 47.0(3) . .
N2 Ag3 N3 179.5(6) . .
N2 Ag3 O2 82.2(4) . .
O2 Ag3 N3 98.2(3) . .
O2 S1 O3 112.9(3) . .
O2 S1 O1 112.0(3) . .
O3 S1 O1 110.2(3) . .
O2 S1 C3 107.0(3) . .
O3 S1 C3 107.5(3) . .
O1 S1 C3 107.0(3) . .
S1 O1 Ag2 115.9(2) . 7
S1 O1 Ag1 111.8(3) . .
Ag2 O1 Ag1 104.96(19) 7 .
S1 O3 Ag2 119.9(3) . 7_556
C2 O4 Ag1 117.9(4) . 7_556
C2 O4 Ag2 122.0(4) . .
Ag1 O4 Ag2 97.95(15) 7_556 .
C2 O4 Ag1 131.2(4) . .
Ag1 O4 Ag1 82.98(13) 7_556 .
Ag2 O4 Ag1 94.85(15) . .
N1 O5 Ag2 108.7(6) . .
O6 N1 O5 119.4(6) . .
O6 N1 O5 119.4(6) . 2_656
O5 N1 O5 121.2(12) . 2_656
Ag3 N2 H2N1 108.8(15) . .
Ag3 N2 H2N2 108.9(19) . .
H2N1 N2 H2N2 110(6) . .
Ag3 N3 H3N1 100(10) . .
Ag3 N3 H3N2 114(5) . .
H3N1 N3 H3N2 109(6) . .
C2 C1 C2 123.1(7) 2_655 .
C2 C1 Ag1 91.4(2) 2_655 7
C2 C1 Ag1 89.0(2) . 7
C2 C1 Ag1 89.0(2) 2_655 8
C2 C1 Ag1 91.4(2) . 8
Ag1 C1 Ag1 179.2(4) 7 8
C2 C1 H1 118.5 2_655 .
C2 C1 H1 118.5 . .
Ag1 C1 H1 89.6 7 .
Ag1 C1 H1 89.6 8 .
O4 C2 C3 122.5(5) . .
O4 C2 C1 121.0(5) . .
C3 C2 C1 116.5(5) . .
C4 C3 C2 120.8(5) . .
C4 C3 S1 118.6(5) . .
C2 C3 S1 120.7(4) . .
C3 C4 C3 122.3(7) . 2_655
C3 C4 H4 118.9 . .
C3 C4 H4 118.9 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O4 2.377(5) 7_556
Ag1 O4 2.497(5) .
Ag1 C1 2.5022(9) 7
Ag1 C2 2.863(6) 7
Ag1 C2 2.915(6) 8_455
Ag1 O1 2.528(5) .
Ag1 O3 2.659(5) 7_556
Ag1 O6 2.764(5) 7_556
Ag1 Ag1 3.2304(14) 7_556
Ag2 O5 2.334(8) .
Ag2 O6 2.845(2) .
Ag2 O1 2.341(5) 7
Ag2 O3 2.389(4) 7_556
Ag2 O4 2.398(4) .
Ag3 N2 2.051(16) .
Ag3 N3 2.107(10) .
Ag3 O2 2.850(5) .
Ag3 O2 2.850(5) 6_565
S1 O2 1.443(5) .
S1 O3 1.463(5) .
S1 O1 1.476(5) .
S1 C3 1.747(6) .
O1 Ag2 2.341(5) 7
O3 Ag2 2.389(4) 7_556
O4 C2 1.302(7) .
O4 Ag1 2.377(5) 7_556
O5 N1 1.238(10) .
O6 N1 1.213(14) .
N1 O5 1.238(10) 2_656
N2 H2N1 0.85(2) .
N2 H2N2 0.85(3) .
N3 H3N1 0.86(11) .
N3 H3N2 0.851(14) .
C1 C2 1.437(7) 2_655
C1 C2 1.437(7) .
C1 Ag1 2.5022(9) 7
C1 Ag1 2.5022(9) 8
C1 H1 0.9300 .
C2 C3 1.418(8) .
C3 C4 1.388(7) .
C4 C3 1.388(7) 2_655
C4 H4 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 H2N1 O5 0.85(2) 2.48(3) 3.133(17) 134.2(19) 8_455
N3 H3N2 O2 0.851(14) 2.22(2) 2.997(10) 151(4) 1_554
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
_geom_torsion_site_symmetry_4
O2 S1 O1 Ag2 73.0(3) . 7
O3 S1 O1 Ag2 -160.5(3) . 7
C3 S1 O1 Ag2 -44.0(3) . 7
O2 S1 O1 Ag1 -166.8(2) . .
O3 S1 O1 Ag1 -40.3(3) . .
C3 S1 O1 Ag1 76.2(3) . .
O4 Ag1 O1 S1 54.8(3) 7_556 .
O4 Ag1 O1 S1 -39.3(2) . .
C1 Ag1 O1 S1 -156.9(3) 7 .
Ag1 Ag1 O1 S1 5.8(2) 7_556 .
O4 Ag1 O1 Ag2 -178.78(15) 7_556 7
O4 Ag1 O1 Ag2 87.11(18) . 7
C1 Ag1 O1 Ag2 -30.49(16) 7 7
Ag1 Ag1 O1 Ag2 132.20(14) 7_556 7
O2 S1 O3 Ag2 86.4(4) . 7_556
O1 S1 O3 Ag2 -39.6(4) . 7_556
C3 S1 O3 Ag2 -155.9(3) . 7_556
O5 Ag2 O4 C2 78.6(6) . .
O1 Ag2 O4 C2 -51.1(5) 7 .
O3 Ag2 O4 C2 -174.8(5) 7_556 .
O5 Ag2 O4 Ag1 -51.6(5) . 7_556
O1 Ag2 O4 Ag1 178.74(14) 7 7_556
O3 Ag2 O4 Ag1 55.12(17) 7_556 7_556
O5 Ag2 O4 Ag1 -135.1(5) . .
O1 Ag2 O4 Ag1 95.18(16) 7 .
O3 Ag2 O4 Ag1 -28.45(16) 7_556 .
O4 Ag1 O4 C2 -121.2(5) 7_556 .
C1 Ag1 O4 C2 68.1(6) 7 .
O1 Ag1 O4 C2 -16.9(5) . .
Ag1 Ag1 O4 C2 -121.2(5) 7_556 .
O4 Ag1 O4 Ag1 0.0 7_556 7_556
C1 Ag1 O4 Ag1 -170.7(2) 7 7_556
O1 Ag1 O4 Ag1 104.32(16) . 7_556
O4 Ag1 O4 Ag2 97.44(15) 7_556 .
C1 Ag1 O4 Ag2 -73.2(2) 7 .
O1 Ag1 O4 Ag2 -158.24(19) . .
Ag1 Ag1 O4 Ag2 97.44(15) 7_556 .
O1 Ag2 O5 N1 129.9(8) 7 .
O3 Ag2 O5 N1 -82.2(10) 7_556 .
O4 Ag2 O5 N1 10.8(11) . .
Ag2 O5 N1 O6 -11.3(11) . .
Ag2 O5 N1 O5 168.7(11) . 2_656
Ag1 O4 C2 C3 -71.8(6) 7_556 .
Ag2 O4 C2 C3 167.1(4) . .
Ag1 O4 C2 C3 34.4(8) . .
Ag1 O4 C2 C1 108.7(5) 7_556 .
Ag2 O4 C2 C1 -12.4(7) . .
Ag1 O4 C2 C1 -145.1(4) . .
C2 C1 C2 O4 178.2(6) 2_655 .
Ag1 C1 C2 O4 87.2(5) 7 .
Ag1 C1 C2 O4 -92.1(5) 8 .
C2 C1 C2 C3 -1.4(4) 2_655 .
Ag1 C1 C2 C3 -92.4(5) 7 .
Ag1 C1 C2 C3 88.3(5) 8 .
O4 C2 C3 C4 -176.7(5) . .
C1 C2 C3 C4 2.8(7) . .
O4 C2 C3 S1 4.0(8) . .
C1 C2 C3 S1 -176.4(3) . .
O2 S1 C3 C4 -4.8(5) . .
O3 S1 C3 C4 -126.2(4) . .
O1 S1 C3 C4 115.5(4) . .
O2 S1 C3 C2 174.5(5) . .
O3 S1 C3 C2 53.0(6) . .
O1 S1 C3 C2 -65.3(5) . .
C2 C3 C4 C3 -1.5(4) . 2_655
S1 C3 C4 C3 177.8(5) . 2_655
