Crystal structure of (E)-1-(thiophen-2-yl)-N-(5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)methanimine, C25H19N3S3Sn
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 493–494; doi:10.1515/ncrs-2018-0490

data_8105758
_publ_section_title
;
 Crystal structure of
 (E)-1-(thiophen-2-yl)-N-(5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)methanimine,
 C25H19N3S3Sn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              493
_journal_page_last               494
_journal_paper_doi               10.1515/ncrs-2018-0490
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C25 H19 N3 O0 S3 Sn'
_chemical_formula_weight         576.30
_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
_audit_creation_method           SHELXL-2015/1
_cell_angle_alpha                90
_cell_angle_beta                 108.388(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.347(4)
_cell_length_b                   9.907(3)
_cell_length_c                   17.834(5)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.470
_cell_measurement_theta_min      2.382
_cell_volume                     2405.4(12)
_computing_cell_refinement       'SAINT [9]'
_computing_data_collection       'SMART [9]'
_computing_data_reduction        SAINT[9]
_computing_molecular_graphics    'SHELXL-2015 [10]'
_computing_structure_refinement  'SHELXL-2015 [10]'
_computing_structure_solution    'SHELXL-2015 [10]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    1.341
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.490
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0360P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3180
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0490_suppl.cif
_cod_data_source_block           051103c
_cod_original_cell_volume        2405.6(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105758
_shelx_shelxl_version_number     2015/1
_shelx_estimated_absorpt_t_min   0.462
_shelx_estimated_absorpt_t_max   0.559
_shelx_res_checksum              45335
_shelx_hkl_checksum              12832