Crystal structure of catena-poly[(1-(4-fluorophenyl)-N–(5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-yl)methanimine], (C12H14FN3S2Sn)n
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 347–348; doi:10.1515/ncrs-2018-0407

data_8105641
_publ_section_title
;
 Crystal structure of
 catena-poly[(1-(4-fluorophenyl)-N--(5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-yl)methanimine],
 (C12H14FN3S2Sn)n
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              347
_journal_page_last               348
_journal_paper_doi               10.1515/ncrs-2018-0407
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C12 H14 F N3 S2 Sn'
_chemical_formula_weight         402.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2015/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.954(3)
_cell_length_b                   11.494(3)
_cell_length_c                   20.825(5)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.113
_cell_measurement_theta_min      2.510
_cell_volume                     3100.7(13)
_computing_cell_refinement       'SAINT [6]'
_computing_data_collection       'SMART [6]'
_computing_data_reduction        SAINT[6]
_computing_molecular_graphics    'SHELXL-2015 [7]'
_computing_structure_refinement  'SHELXL-2015 [7]'
_computing_structure_solution    'SHELXL-2015 [7]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.9955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2017
_reflns_number_total             2730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0407_suppl.cif
_cod_data_source_block           sjs-1
_cod_database_code               8105641
_shelx_shelxl_version_number     2015/1
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.736