The crystal structure of catena-poly[(E)-2-(((5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol], C12H15N3OS2Sn
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 347–348; doi:10.1515/ncrs-2019-0658

data_8105103
_publ_section_title
;
 The crystal structure of
 catena-poly[(E)-2-(((5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol],
 C12H15N3OS2Sn
;
_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-2019-0658
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C12 H15 N3 O S2 Sn'
_chemical_formula_sum            'C12 H15 N3 O S2 Sn'
_chemical_formula_weight         400.08
_chemical_name_systematic
;
Catena((E)-2-(((5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-
yl)imino)methyl)phenol)
;
_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                   13.101(6)
_cell_length_b                   11.151(5)
_cell_length_c                   20.855(10)
_cell_measurement_reflns_used    2814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.266
_cell_measurement_theta_min      2.491
_cell_volume                     3047(2)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'SMART [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'SHELXS-2015 [2]'
_computing_structure_refinement  'SHELXL-2015 [2]'
_computing_structure_solution    'SHELXS-2015 [2]'
_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_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_exptl_transmission_factor_max   0.591
_exptl_transmission_factor_min   0.531
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+16.3897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1675
_reflns_number_total             2685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0658_suppl.cif
_cod_data_source_block           180906d
_cod_database_code               8105103
_shelx_shelxl_version_number     2015/1
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.622