(1,5-Diphenylthiocarbazonato-κ<i>S</i>)trimethyltin(IV)
Von Eschwege, Karel G.; Swarts, Jannie C.; Aquino, Manuel A. S.; Cameron, T. Stanley; Acta Crystallographica Section E 68 (2012) m1518–; doi:10.1107/S1600536812047216

data_2236846
_publ_section_title
;
 (1,5-Diphenylthiocarbazonato-\k<i>S</i>)trimethyltin(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1518
_journal_paper_doi               10.1107/S1600536812047216
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn (C13 H11 N4 S) (C H3)3]'
_chemical_formula_moiety         'C16 H20 N4 S Sn '
_chemical_formula_sum            'C16 H20 N4 S Sn'
_chemical_formula_weight         419.11
_chemical_name_systematic
;
(1,5-Diphenylthiocarbazonato-\k<i>S</i>)trimethyltin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.0116(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1058(4)
_cell_length_b                   7.2672(3)
_cell_length_c                   22.5024(9)
_cell_measurement_reflns_used    16795
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1782.69(12)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2002)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.1
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17952
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3344
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3.3785    -1.5365    2.4749
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                3344
_reflns_number_total             4092
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cv5361.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16 H20 N4 S Sn '
_cod_database_code               2236846
_cod_database_fobs_code          2236846