Chloro(1-isopropylidene-4-methyl-3-thiosemicarbazidato-κ^2^<i>N</i>^3^,<i>S</i>)dimethyltin(IV)
Sweise, Abdulrazeq T.; Farina, Yang; Bohari M. Yamin; Acta Crystallographica Section E 61 (2005) m2421–m2423; doi:10.1107/S1600536805034136

data_2207261
_publ_section_title
Chloro(1-isopropylidene-4-methyl-3-thiosemicarbazidato-\k^2^<i>N</i>^3^,<i>S</i>)dimethyltin(IV)
_journal_coeditor_code           HK6049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2421
_journal_page_last               m2423
_journal_paper_doi               10.1107/S1600536805034136
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C H3)2 (C5 H10 N3 S) Cl]'
_chemical_formula_moiety         'C7 H16 Cl N3 S Sn'
_chemical_formula_sum            'C7 H16 Cl N3 S Sn'
_chemical_formula_weight         328.43
_chemical_name_systematic
;
Chloro(1-isopropylidene-4-methyl-3-thiosemicarbazidato-
\k^2^N^3^,S)dimethyltin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.485(3)
_cell_angle_beta                 93.302(3)
_cell_angle_gamma                118.389(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5419(16)
_cell_length_b                   7.7652(16)
_cell_length_c                   12.703(3)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.6
_cell_volume                     647.0(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6879
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.1504P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                2498
_reflns_number_total             2656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6049.cif
_cod_data_source_block           I
_cod_database_code               2207261
_cod_database_fobs_code          2207261