Chlorobis(<i>N</i>,<i>N</i>-di-<i>n</i>-butyldithiocarbamato)phenyltin(IV)
Yong-Xin Li; Ru-Fen Zhang; Chun-Lin Ma; Acta Crystallographica Section E 61 (2005) m2365–m2366; doi:10.1107/S1600536805033635

data_2207237
_publ_section_title
;
 Chlorobis(<i>N</i>,<i>N</i>-di-<i>n</i>-butyldithiocarbamato)phenyltin(IV)
;
_journal_coeditor_code           HB6282
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2365
_journal_page_last               m2366
_journal_paper_doi               10.1107/S1600536805033635
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C6 H5) (C9 H18 N S2)2 Cl]'
_chemical_formula_moiety         'C24 H41 Cl N2 S4 Sn'
_chemical_formula_sum            'C24 H41 Cl N2 S4 Sn'
_chemical_formula_weight         639.97
_chemical_name_systematic
;
Chlorobis(N,N-di-n-butyldithiocarbamato)phenyltin(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.821(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2011(19)
_cell_length_b                   10.933(2)
_cell_length_c                   31.164(6)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.042
_cell_measurement_theta_min      2.28
_cell_volume                     3131.2(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            15968
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.925
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1431P)^2^+1.7378P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                2914
_reflns_number_total             5498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6282.cif
_cod_data_source_block           I
_cod_original_cell_volume        3131.1(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207237
_cod_database_fobs_code          2207237