Crystal structure of catena-poly[(μ2-3-(benzo[d]thiazol-2-yl)-5-carboxybenzoato-κ 2 N:O)silver(I)], C15H8AgNO4S
Wang, Jian-Ge.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 509–510; doi:10.1515/ncrs-2019-0676

data_8105155
_publ_section_title
;
 Crystal structure of
 catena-poly[(\m2-3-(benzo[d]thiazol-2-yl)-5-carboxybenzoato-\k 2
 N:O)silver(I)], C15H8AgNO4S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              509
_journal_page_last               510
_journal_paper_doi               10.1515/ncrs-2019-0676
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C15 H8 Ag N O4 S'
_chemical_formula_sum            'C15 H8 Ag N O4 S'
_chemical_formula_weight         406.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 101.0636(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.38373(15)
_cell_length_b                   14.5293(2)
_cell_length_c                   10.5147(2)
_cell_measurement_reflns_used    14185
_cell_measurement_temperature    289.51(10)
_cell_measurement_theta_max      28.2470
_cell_measurement_theta_min      3.7300
_cell_volume                     1256.99(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.51(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -81.00  13.00   1.00    2.37    --  -13.80 -77.00 120.00   94
  2  \w    -31.00  53.00   1.00    2.37    --  -13.80  57.00 -90.00   84
  3  \w    -66.00   1.00   1.00    2.37    --  -13.80 122.00-105.01   67
  4  \w    -20.00  25.00   1.00    2.37    --  -13.80 -99.00-150.00   45
  5  \w     34.00  87.00   1.00    2.37    --   14.74-178.00  90.00   53
  6  \w     -4.00  84.00   1.00    2.37    --   14.74  38.00-120.00   88
  7  \w     -2.00  82.00   1.00    2.37    --   14.74  57.00  60.00   84
  8  \w     -4.00  84.00   1.00    2.37    --   14.74  38.00   0.00   88
  9  \w      5.00  71.00   1.00    2.37    --   14.74-129.00 107.00   66
 10  \w    -20.00  54.00   1.00    2.37    --   14.74 -99.00-180.00   74
 11  \w    -57.00  44.00   1.00    2.37    --   14.74 -19.00  30.00  101
 12  \w    -70.00  -5.00   1.00    2.37    --  -13.80 129.00 179.00   65
 13  \w    -86.00 -35.00   1.00    2.37    --  -13.80-178.00  60.00   51
 14  \w    -86.00 -35.00   1.00    2.37    --  -13.80-178.00-180.00   51
 15  \w    -20.00  54.00   1.00    2.37    --   14.74 -99.00   0.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005218000
_diffrn_orient_matrix_UB_12      -0.0391746000
_diffrn_orient_matrix_UB_13      0.0401871000
_diffrn_orient_matrix_UB_21      -0.0062225000
_diffrn_orient_matrix_UB_22      0.0290635000
_diffrn_orient_matrix_UB_23      0.0530220000
_diffrn_orient_matrix_UB_31      -0.0859742000
_diffrn_orient_matrix_UB_32      -0.0018692000
_diffrn_orient_matrix_UB_33      -0.0173156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.479
_diffrn_reflns_theta_min         3.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+2.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2696
_reflns_number_total             2942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0676_suppl.cif
_cod_data_source_block           miao190328-2
_cod_original_cell_volume        1257.00(4)
_cod_database_code               8105155
_shelx_estimated_absorpt_t_max   0.684
_shelx_estimated_absorpt_t_min   0.663
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;