Poly[(μ~2~-4,4'-bipyridine)(μ~2~-3,5-dicarboxybenzenesulfonato)silver(I)]
Lin, Dan; Lian, Ping; Xie, Yong-Rong; Acta Crystallographica Section E 66 (2010) m259–m260; doi:10.1107/S160053681000406X

data_2225352
_publ_section_title
;
 Poly[(\m~2~-4,4'-bipyridine)(\m~2~-3,5-dicarboxybenzenesulfonato)silver(I)]
;
_journal_coeditor_code           RK2187
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_page_last               m260
_journal_paper_doi               10.1107/S160053681000406X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C8 H5 O7 S) (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H13 Ag N2 O7 S'
_chemical_formula_sum            'C18 H13 Ag N2 O7 S'
_chemical_formula_weight         509.24
_chemical_name_systematic
;
Poly[(\m~2~-4,4'-bipyridine)(\m~2~-3,5-dicarboxybenzenesulfonato)silver(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.38(3)
_cell_angle_beta                 87.36(3)
_cell_angle_gamma                78.67(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9424(16)
_cell_length_b                   9.970(2)
_cell_length_c                   11.650(2)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     898.2(3)
_computing_cell_refinement       '<i>SAINT</i> (Siemens, 1994)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1994)'
_computing_data_reduction        '<i>SAINT</i> (Siemens, 1994)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.427
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXS97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0438
_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/[\s^2^(Fo^2^)+(0.0986P)^2^+4.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                2350
_reflns_number_total             3156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2187.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        898.3(3)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2225352
_cod_database_fobs_code          2225352