The crystal structure of (E)-2-(((5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol, C27H21N3OS2Sn
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1195–1197; doi:10.1515/ncrs-2021-0275

data_8104564
_publ_section_title
;
 The crystal structure of
 (E)-2-(((5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol,
 C27H21N3OS2Sn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1515/ncrs-2021-0275
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C27 H21 N3 O S2 Sn'
_chemical_formula_weight         586.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                107.146(3)
_cell_angle_beta                 96.968(3)
_cell_angle_gamma                117.850(3)
_cell_formula_units_Z            2
_cell_length_a                   11.064(3)
_cell_length_b                   11.538(3)
_cell_length_c                   12.257(3)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.151
_cell_measurement_theta_min      2.213
_cell_volume                     1258.3(6)
_computing_cell_refinement       'SAINT [9]'
_computing_data_collection       'SMART [9]'
_computing_data_reduction        'SAINT [9]'
_computing_molecular_graphics    'SHELXS-2015 [10]'
_computing_structure_refinement  'SHELXL-2015 [10]'
_computing_structure_solution    'SHELXS-2015 [10]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6580
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.827
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       bloc
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3568
_reflns_number_total             4357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0275_suppl.cif
_cod_data_source_block           060901a
_cod_original_cell_volume        1258.2(6)
_cod_database_code               8104564
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              21191
_shelx_hkl_checksum              58762