#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512776.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_1512776
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 H5 Ag3 O8 S'
_chemical_formula_sum            'C8 H5 Ag3 O8 S'
_chemical_formula_weight         584.79
_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                 108.574(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5508(10)
_cell_length_b                   7.0200(5)
_cell_length_c                   12.2693(9)
_cell_measurement_reflns_used    7305
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.72
_cell_volume                     1106.34(14)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11292
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    5.484
_exptl_absorpt_correction_T_max  0.4934
_exptl_absorpt_correction_T_min  0.3652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0394
_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)+(0.0627P)²+6.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                1831
_reflns_number_total             1973
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ICA-2013-394-466-471-2.cif
_cod_data_source_block           101021xzy_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               1512776
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 -0.19893(5) 0.66997(8) -0.28088(5) 0.0416(2) Uani 1 1 d .
Ag2 Ag 0.52741(4) 0.79501(10) 0.50080(5) 0.0433(2) Uani 1 1 d .
Ag3 Ag 0.28573(4) 0.42281(8) 0.08877(5) 0.0373(2) Uani 1 1 d .
S1 S 0.31592(11) 0.91445(18) 0.03711(12) 0.0174(3) Uani 1 1 d .
O1 O -0.0711(4) 0.6899(7) -0.1160(4) 0.0308(10) Uani 1 1 d .
O2 O -0.1380(4) 0.6830(6) 0.0293(4) 0.0292(10) Uani 1 1 d .
O3 O 0.3284(3) 1.0975(6) 0.3673(4) 0.0253(9) Uani 1 1 d .
O4 O 0.4104(3) 0.8540(6) 0.3157(4) 0.0234(9) Uani 1 1 d .
O5 O 0.3803(3) 0.7415(6) 0.0646(4) 0.0269(10) Uani 1 1 d .
O6 O 0.3729(4) 1.0840(6) 0.0919(4) 0.0245(9) Uani 1 1 d .
O7 O 0.2659(4) 0.9354(6) -0.0854(4) 0.0278(10) Uani 1 1 d .
O8 O 0.4086(4) 0.4647(7) 0.2624(4) 0.0309(10) Uani 1 1 d .
H8A H 0.4604 0.4543 0.2379 0.046 Uiso 1 1 d R
H8B H 0.4161 0.5846 0.2708 0.046 Uiso 1 1 d R
C1 C -0.0659(4) 0.7133(8) -0.0138(5) 0.0172(11) Uani 1 1 d .
C2 C 0.0367(4) 0.7825(8) 0.0671(5) 0.0187(11) Uani 1 1 d .
C3 C 0.0509(5) 0.8142(8) 0.1826(5) 0.0236(13) Uani 1 1 d .
H3 H -0.0038 0.7923 0.2115 0.028 Uiso 1 1 calc R
C4 C 0.1453(5) 0.8778(9) 0.2552(5) 0.0234(12) Uani 1 1 d .
H4 H 0.1524 0.9038 0.3317 0.028 Uiso 1 1 calc R
C5 C 0.2300(5) 0.9036(7) 0.2165(5) 0.0172(11) Uani 1 1 d .
C6 C 0.2140(4) 0.8756(8) 0.0984(5) 0.0171(11) Uani 1 1 d .
C7 C 0.1186(5) 0.8189(7) 0.0251(5) 0.0182(12) Uani 1 1 d .
H7 H 0.1090 0.8049 -0.0530 0.022 Uiso 1 1 calc R
C8 C 0.3320(4) 0.9560(8) 0.3051(5) 0.0173(11) 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'
Ag Ag -0.8971 1.1015 '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'
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
O1 Ag1 O7 135.70(17) . 2_544
O1 Ag1 O3 127.97(16) . 3_575
O7 Ag1 O3 96.07(15) 2_544 3_575
O1 Ag1 Ag3 71.67(13) . 3_565
O7 Ag1 Ag3 103.83(11) 2_544 3_565
O3 Ag1 Ag3 94.62(11) 3_575 3_565
O3 Ag2 O4 143.48(16) 3_676 .
O3 Ag2 O5 115.45(16) 3_676 4_576
O4 Ag2 O5 87.64(16) . 4_576
O3 Ag2 O6 93.13(16) 3_676 2_645
O4 Ag2 O6 87.76(14) . 2_645
O5 Ag2 O6 135.68(15) 4_576 2_645
O3 Ag2 Ag2 80.60(11) 3_676 3_676
O4 Ag2 Ag2 74.53(10) . 3_676
O5 Ag2 Ag2 82.67(10) 4_576 3_676
O6 Ag2 Ag2 137.61(10) 2_645 3_676
O3 Ag2 Ag3 63.12(12) 3_676 2_655
O4 Ag2 Ag3 89.02(11) . 2_655
O5 Ag2 Ag3 169.75(11) 4_576 2_655
O6 Ag2 Ag3 53.77(10) 2_645 2_655
Ag2 Ag2 Ag3 87.11(3) 3_676 2_655
O2 Ag3 O8 155.16(17) 3_565 .
O2 Ag3 Ag1 86.68(12) 3_565 3_565
O8 Ag3 Ag1 69.32(12) . 3_565
O2 Ag3 Ag2 109.53(12) 3_565 2_645
O8 Ag3 Ag2 86.23(12) . 2_645
Ag1 Ag3 Ag2 139.14(2) 3_565 2_645
O7 S1 O6 113.6(3) . .
O7 S1 O5 111.7(3) . .
O6 S1 O5 112.3(3) . .
O7 S1 C6 106.5(3) . .
O6 S1 C6 107.2(3) . .
O5 S1 C6 105.0(3) . .
C1 O1 Ag1 135.0(4) . .
C1 O2 Ag3 116.3(4) . 3_565
C8 O3 Ag2 120.7(4) . 3_676
C8 O3 Ag1 115.8(4) . 3_575
Ag2 O3 Ag1 116.16(17) 3_676 3_575
C8 O4 Ag2 119.2(4) . .
S1 O5 Ag2 120.8(2) . 4_575
S1 O6 Ag2 123.6(2) . 2_655
S1 O7 Ag1 139.7(3) . 2_554
Ag3 O8 H8A 95.7 . .
Ag3 O8 H8B 105.4 . .
H8A O8 H8B 92.7 . .
O1 C1 O2 126.5(6) . .
O1 C1 C2 116.7(5) . .
O2 C1 C2 116.8(5) . .
C3 C2 C7 118.9(5) . .
C3 C2 C1 121.5(5) . .
C7 C2 C1 119.6(5) . .
C4 C3 C2 120.7(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 121.3(5) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 117.5(5) . .
C4 C5 C8 117.0(5) . .
C6 C5 C8 125.5(5) . .
C7 C6 C5 121.1(5) . .
C7 C6 S1 117.3(4) . .
C5 C6 S1 121.6(4) . .
C6 C7 C2 120.4(5) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O4 C8 O3 125.6(5) . .
O4 C8 C5 119.2(5) . .
O3 C8 C5 115.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.209(5) .
Ag1 O7 2.297(4) 2_544
Ag1 O3 2.384(4) 3_575
Ag1 Ag3 3.0215(9) 3_565
Ag2 O3 2.234(4) 3_676
Ag2 O4 2.356(4) .
Ag2 O5 2.377(4) 4_576
Ag2 O6 2.509(4) 2_645
Ag2 Ag2 2.9710(14) 3_676
Ag2 Ag3 3.1932(8) 2_655
Ag3 O2 2.193(5) 3_565
Ag3 O8 2.266(5) .
Ag3 Ag1 3.0215(9) 3_565
Ag3 Ag2 3.1932(8) 2_645
S1 O7 1.446(5) .
S1 O6 1.461(4) .
S1 O5 1.470(4) .
S1 C6 1.791(6) .
O1 C1 1.244(8) .
O2 C1 1.268(7) .
O2 Ag3 2.193(5) 3_565
O3 C8 1.263(7) .
O3 Ag2 2.234(4) 3_676
O3 Ag1 2.384(4) 3_575
O4 C8 1.253(7) .
O5 Ag2 2.377(4) 4_575
O6 Ag2 2.509(4) 2_655
O7 Ag1 2.297(4) 2_554
O8 H8A 0.8500 .
O8 H8B 0.8500 .
C1 C2 1.508(8) .
C2 C3 1.387(9) .
C2 C7 1.388(8) .
C3 C4 1.380(9) .
C3 H3 0.9300 .
C4 C5 1.386(9) .
C4 H4 0.9300 .
C5 C6 1.409(8) .
C5 C8 1.507(8) .
C6 C7 1.378(9) .
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
O8 H8B O4 0.85 1.98 2.808(6) 165.1 .
O8 H8A O4 0.85 2.17 3.006(6) 165.9 2_645
