#------------------------------------------------------------------------------
#$Date: 2022-05-05 11:33:32 +0300 (Thu, 05 May 2022) $
#$Revision: 274921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/51/8105155.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_8105155
loop_
_publ_author_name
'Wang, Jian-Ge.'
_publ_section_title
;
 Crystal structure of
 catena-poly[(μ2-3-(benzo[d]thiazol-2-yl)-5-carboxybenzoato-κ 2
 N:O)silver(I)], C15H8AgNO4S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für 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  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -81.00  13.00   1.00    2.37    --  -13.80 -77.00 120.00   94
  2  ω    -31.00  53.00   1.00    2.37    --  -13.80  57.00 -90.00   84
  3  ω    -66.00   1.00   1.00    2.37    --  -13.80 122.00-105.01   67
  4  ω    -20.00  25.00   1.00    2.37    --  -13.80 -99.00-150.00   45
  5  ω     34.00  87.00   1.00    2.37    --   14.74-178.00  90.00   53
  6  ω     -4.00  84.00   1.00    2.37    --   14.74  38.00-120.00   88
  7  ω     -2.00  82.00   1.00    2.37    --   14.74  57.00  60.00   84
  8  ω     -4.00  84.00   1.00    2.37    --   14.74  38.00   0.00   88
  9  ω      5.00  71.00   1.00    2.37    --   14.74-129.00 107.00   66
 10  ω    -20.00  54.00   1.00    2.37    --   14.74 -99.00-180.00   74
 11  ω    -57.00  44.00   1.00    2.37    --   14.74 -19.00  30.00  101
 12  ω    -70.00  -5.00   1.00    2.37    --  -13.80 129.00 179.00   65
 13  ω    -86.00 -35.00   1.00    2.37    --  -13.80-178.00  60.00   51
 14  ω    -86.00 -35.00   1.00    2.37    --  -13.80-178.00-180.00   51
 15  ω    -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       'ω 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/[σ²(Fo²)+(0.0221P)²+2.4579P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61583(3) 0.42455(2) 0.43263(3) 0.04210(10) Uani 1 1 d . . . . .
S1 S 0.50761(8) 0.10441(5) 0.44032(8) 0.02939(18) Uani 1 1 d . . . . .
O1 O 0.1158(2) 0.51397(14) 0.3868(2) 0.0372(5) Uani 1 1 d . . . . .
O2 O -0.1337(2) 0.46736(14) 0.2967(2) 0.0305(5) Uani 1 1 d . . . . .
H2 H -0.1557 0.5215 0.3067 0.046 Uiso 1 1 calc GR . . . .
O3 O -0.2334(2) 0.12792(14) 0.1980(2) 0.0319(5) Uani 1 1 d . . . . .
O4 O -0.0182(2) 0.05591(13) 0.1476(2) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.5908(2) 0.27533(15) 0.4474(2) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.0776(3) 0.35716(17) 0.3215(2) 0.0177(5) Uani 1 1 d . . . . .
C2 C -0.0300(3) 0.28860(17) 0.2660(2) 0.0185(5) Uani 1 1 d . . . . .
H2A H -0.1397 0.3022 0.2389 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0261(3) 0.20007(17) 0.2512(2) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.1900(3) 0.18051(17) 0.2943(2) 0.0181(5) Uani 1 1 d . . . . .
H4 H 0.2287 0.1219 0.2817 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2973(3) 0.24720(17) 0.3562(2) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.2398(3) 0.33640(17) 0.3683(3) 0.0189(5) Uani 1 1 d . . . . .
H6 H 0.3103 0.3819 0.4078 0.023 Uiso 1 1 calc R . . . .
C7 C 0.0230(3) 0.45392(18) 0.3389(3) 0.0221(5) Uani 1 1 d . . . . .
C8 C -0.0859(3) 0.12231(17) 0.1938(3) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.4663(3) 0.22062(17) 0.4118(2) 0.0170(5) Uani 1 1 d . . . . .
C10 C 0.7298(3) 0.22536(18) 0.5020(2) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.7075(3) 0.13031(19) 0.5056(3) 0.0226(6) Uani 1 1 d . . . . .
C12 C 0.8349(4) 0.0715(2) 0.5562(3) 0.0339(7) Uani 1 1 d . . . . .
H12 H 0.8197 0.0082 0.5582 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9848(4) 0.1104(2) 0.6032(3) 0.0333(7) Uani 1 1 d . . . . .
H13 H 1.0721 0.0726 0.6373 0.040 Uiso 1 1 calc R . . . .
C14 C 1.0075(3) 0.2050(2) 0.6007(3) 0.0300(7) Uani 1 1 d . . . . .
H14 H 1.1097 0.2294 0.6334 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8822(3) 0.2634(2) 0.5508(3) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.8984 0.3267 0.5496 0.028 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 '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
O4 Ag1 N1 149.42(8) 2 .
C11 S1 C9 90.17(12) . .
C8 O4 Ag1 130.87(17) . 2_545
C9 N1 Ag1 131.63(17) . .
C9 N1 C10 111.0(2) . .
C10 N1 Ag1 117.38(16) . .
C2 C1 C7 122.2(2) . .
C6 C1 C2 120.3(2) . .
C6 C1 C7 117.5(2) . .
C3 C2 C1 120.2(2) . .
C2 C3 C4 119.2(2) . .
C2 C3 C8 122.5(2) . .
C4 C3 C8 118.3(2) . .
C3 C4 C5 121.2(2) . .
C4 C5 C6 118.9(2) . .
C4 C5 C9 119.1(2) . .
C6 C5 C9 121.9(2) . .
C1 C6 C5 120.1(2) . .
O1 C7 O2 123.5(2) . .
O1 C7 C1 122.6(2) . .
O2 C7 C1 113.9(2) . .
O3 C8 O4 125.8(2) . .
O3 C8 C3 118.6(2) . .
O4 C8 C3 115.6(2) . .
N1 C9 S1 114.79(18) . .
N1 C9 C5 127.3(2) . .
C5 C9 S1 117.82(18) . .
C11 C10 N1 114.8(2) . .
C11 C10 C15 120.0(2) . .
C15 C10 N1 125.2(2) . .
C10 C11 S1 109.28(19) . .
C12 C11 S1 129.4(2) . .
C12 C11 C10 121.4(3) . .
C13 C12 C11 117.8(3) . .
C12 C13 C14 121.1(3) . .
C15 C14 C13 121.4(3) . .
C14 C15 C10 118.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O4 2.1817(19) 2
Ag1 N1 2.187(2) .
S1 C9 1.738(3) .
S1 C11 1.726(3) .
O1 C7 1.213(3) .
O2 C7 1.318(3) .
O3 C8 1.249(3) .
O4 Ag1 2.1817(19) 2_545
O4 C8 1.262(3) .
N1 C9 1.308(3) .
N1 C10 1.399(3) .
C1 C2 1.395(3) .
C1 C6 1.387(3) .
C1 C7 1.500(4) .
C2 C3 1.389(4) .
C3 C4 1.391(3) .
C3 C8 1.518(3) .
C4 C5 1.395(3) .
C5 C6 1.397(4) .
C5 C9 1.477(3) .
C10 C11 1.395(4) .
C10 C15 1.396(4) .
C11 C12 1.391(4) .
C12 C13 1.379(4) .
C13 C14 1.389(5) .
C14 C15 1.373(4) .
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
O2 H2 O3 0.82 1.80 2.591(3) 161.6 2_455
