#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512775.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_1512775
loop_
_publ_author_name
'Jie Wang'
'Jin-Min Cai'
'Ai-Yin Wang'
'Bi-Feng Huang'
'Hong-Ping Xiao'
'Xin-Hua Li'
'Ali Morsali'
_publ_section_title
;
 Synthesis, crystal structures and photoluminescence properties of two
 silver(I) coordination polymers with nano size channels based on
 2-sulfoterephthalic acid ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              466
_journal_page_last               471
_journal_paper_doi               10.1016/j.ica.2012.08.029
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C8 H4 Ag2 O7 S'
_chemical_formula_sum            'C8 H4 Ag2 O7 S'
_chemical_formula_weight         459.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.012(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.186(2)
_cell_length_b                   7.8121(14)
_cell_length_c                   12.710(2)
_cell_measurement_reflns_used    6652
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.16
_cell_volume                     989.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7126
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  0.5719
_exptl_absorpt_correction_T_min  0.3472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slice
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0197
_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)+(0.0486P)²+0.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                1808
_reflns_number_total             1862
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ICA-2013-394-466-471-1.cif
_cod_data_source_block           mo_20110113b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.92335(3) 0.58802(3) 0.74097(2) 0.02760(12) Uani 1 1 d U
Ag2 Ag 1.08243(3) 0.63844(4) 0.49320(2) 0.03037(12) Uani 1 1 d U
S1 S 0.83651(8) 0.90342(9) 0.52341(7) 0.01736(18) Uani 1 1 d .
O1 O 0.9205(2) 0.8852(3) 0.7998(2) 0.0212(5) Uani 1 1 d .
O2 O 0.7720(3) 1.0511(3) 0.8264(2) 0.0321(6) Uani 1 1 d .
O3 O 0.9424(2) 0.7777(3) 0.5837(2) 0.0318(5) Uani 1 1 d U
O4 O 0.8738(3) 1.0764(3) 0.5726(2) 0.0281(5) Uani 1 1 d .
O5 O 0.7873(2) 0.8996(3) 0.3955(2) 0.0245(5) Uani 1 1 d .
O6 O 0.3801(3) 0.5962(4) 0.2764(2) 0.0314(6) Uani 1 1 d .
H6 H 0.3157 0.5438 0.2266 0.047 Uiso 1 1 d R
O7 O 0.2580(3) 0.5890(3) 0.3754(2) 0.0309(6) Uani 1 1 d .
C1 C 0.8039(3) 0.9479(4) 0.7686(3) 0.0195(6) Uani 1 1 d .
C2 C 0.6906(3) 0.8805(4) 0.6547(3) 0.0180(6) Uani 1 1 d .
C3 C 0.6965(3) 0.8440(4) 0.5483(3) 0.0168(6) Uani 1 1 d .
C4 C 0.5887(3) 0.7669(4) 0.4558(3) 0.0204(6) Uani 1 1 d .
H4 H 0.5930 0.7450 0.3856 0.024 Uiso 1 1 calc R
C5 C 0.4732(3) 0.7214(4) 0.4656(3) 0.0197(6) Uani 1 1 d .
C6 C 0.4641(3) 0.7633(4) 0.5680(3) 0.0234(6) Uani 1 1 d .
H6A H 0.3871 0.7368 0.5751 0.028 Uiso 1 1 calc R
C7 C 0.5708(3) 0.8451(4) 0.6596(3) 0.0231(7) Uani 1 1 d .
H7 H 0.5623 0.8773 0.7264 0.028 Uiso 1 1 calc R
C8 C 0.3589(3) 0.6299(4) 0.3679(3) 0.0212(7) Uani 1 1 d .
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'
Ag Ag -0.8971 1.1015 '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'
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
O7 Ag1 O4 138.76(9) 3_666 2_746
O7 Ag1 O1 128.76(9) 3_666 .
O4 Ag1 O1 82.72(8) 2_746 .
O7 Ag1 O3 101.69(9) 3_666 .
O4 Ag1 O3 114.17(9) 2_746 .
O1 Ag1 O3 73.01(8) . .
O7 Ag1 O1 88.95(8) 3_666 2_746
O4 Ag1 O1 75.81(7) 2_746 2_746
O1 Ag1 O1 138.51(5) . 2_746
O3 Ag1 O1 83.97(8) . 2_746
O2 Ag2 O1 157.54(9) 2_746 4_575
O2 Ag2 O4 116.93(9) 2_746 3_776
O1 Ag2 O4 83.88(8) 4_575 3_776
O2 Ag2 O3 88.74(9) 2_746 .
O1 Ag2 O3 99.68(8) 4_575 .
O4 Ag2 O3 91.39(8) 3_776 .
O2 Ag2 Ag2 84.11(7) 2_746 3_766
O1 Ag2 Ag2 77.92(6) 4_575 3_766
O4 Ag2 Ag2 155.50(6) 3_776 3_766
O3 Ag2 Ag2 75.84(6) . 3_766
O3 S1 O5 112.09(15) . .
O3 S1 O4 112.96(16) . .
O5 S1 O4 112.53(15) . .
O3 S1 C3 107.38(14) . .
O5 S1 C3 105.86(14) . .
O4 S1 C3 105.38(14) . .
C1 O1 Ag2 124.0(2) . 4_576
C1 O1 Ag1 115.02(19) . .
Ag2 O1 Ag1 97.87(8) 4_576 .
C1 O1 Ag1 113.09(19) . 2_756
Ag2 O1 Ag1 89.30(8) 4_576 2_756
Ag1 O1 Ag1 114.72(9) . 2_756
C1 O2 Ag2 122.2(2) . 2_756
S1 O3 Ag2 124.38(14) . .
S1 O3 Ag1 117.45(13) . .
Ag2 O3 Ag1 112.75(10) . .
S1 O4 Ag1 114.16(14) . 2_756
S1 O4 Ag2 137.52(15) . 3_776
Ag1 O4 Ag2 93.14(8) 2_756 3_776
C8 O6 H6 109.6 . .
C8 O7 Ag1 132.3(2) . 3_666
O2 C1 O1 126.2(3) . .
O2 C1 C2 116.6(3) . .
O1 C1 C2 117.1(3) . .
C7 C2 C3 117.8(3) . .
C7 C2 C1 115.3(3) . .
C3 C2 C1 126.9(3) . .
C4 C3 C2 120.0(3) . .
C4 C3 S1 117.2(2) . .
C2 C3 S1 122.7(2) . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 119.1(3) . .
C6 C5 C8 119.4(3) . .
C4 C5 C8 121.4(3) . .
C7 C6 C5 119.6(3) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C2 122.0(3) . .
C6 C7 H7 119.0 . .
C2 C7 H7 119.0 . .
O7 C8 O6 124.2(3) . .
O7 C8 C5 122.2(3) . .
O6 C8 C5 113.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O7 2.343(2) 3_666
Ag1 O4 2.427(3) 2_746
Ag1 O1 2.444(2) .
Ag1 O3 2.574(3) .
Ag1 O1 2.579(2) 2_746
Ag2 O2 2.232(2) 2_746
Ag2 O1 2.305(2) 4_575
Ag2 O4 2.505(2) 3_776
Ag2 O3 2.568(3) .
Ag2 Ag2 2.8981(7) 3_766
S1 O3 1.460(2) .
S1 O5 1.461(2) .
S1 O4 1.467(2) .
S1 C3 1.794(3) .
O1 C1 1.277(4) .
O1 Ag2 2.305(2) 4_576
O1 Ag1 2.579(2) 2_756
O2 C1 1.246(4) .
O2 Ag2 2.232(2) 2_756
O4 Ag1 2.427(3) 2_756
O4 Ag2 2.505(2) 3_776
O6 C8 1.316(4) .
O6 H6 0.8200 .
O7 C8 1.218(4) .
O7 Ag1 2.343(2) 3_666
C1 C2 1.521(4) .
C2 C7 1.397(5) .
C2 C3 1.413(4) .
C3 C4 1.383(4) .
C4 C5 1.400(4) .
C4 H4 0.9300 .
C5 C6 1.389(4) .
C5 C8 1.498(4) .
C6 C7 1.388(5) .
C6 H6A 0.9300 .
C7 H7 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
O6 H6 O5 0.82 1.84 2.630(3) 162.0 2_645
