A one-dimensional silver(I) coordination polymer based on an asymmetric flexible <i>N</i>-donor carboxylate ligand: <i>catena</i>-poly[(μ~3~-4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ^3^<i>O</i>:<i>O</i>':<i>N</i>^4^)silver(I)]
Zhang, Hai-Na; Zhang, Qing-Fu; Wang, Jia-Jia; Geng, Ai-Jing; Zhang, Chong; Acta Crystallographica Section C 70 (2014) 292–296; doi:10.1107/S205322961400312X

data_2019497
_publ_section_title
;
 A one-dimensional silver(I) coordination polymer based on an asymmetric
 flexible <i>N</i>-donor carboxylate ligand:
 <i>catena</i>-poly[(\m~3~-4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>^4^)silver(I)]
;
_journal_coeditor_code           EG3149
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              292
_journal_page_last               296
_journal_paper_doi               10.1107/S205322961400312X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag (C15 H11 N4 O2 S)]'
_chemical_formula_moiety         'C15 H11 Ag N4 O2 S'
_chemical_formula_sum            'C15 H11 Ag N4 O2 S'
_chemical_formula_weight         419.21
_chemical_name_systematic
;
<i>catena</i>-Poly[(\m~3~-4-{[(1-phenyl-1<i>H</i>-tetrazol-5-
yl)sulfanyl]methyl}benzoato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>^4^)silver(I)]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.936(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1501(13)
_cell_length_b                   8.2900(7)
_cell_length_c                   12.3879(11)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.71
_cell_volume                     1544.5(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9195
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7696
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.096
_refine_ls_extinction_coef       0.0092(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0446
_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/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2383
_reflns_number_total             3684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3149sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019497
_cod_database_fobs_code          2019497