Di-<i>tert</i>-butylchlorido(pyrrolidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')tin(IV)
Fahui Li; Yantuan Li; William T. A. Harrison; Weijie Wang; Yanping Feng; Acta Crystallographica Section E 64 (2008) m87–m87; doi:10.1107/S1600536807064288

data_2217370
_publ_section_title
Di-<i>tert</i>-butylchlorido(pyrrolidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')tin(IV)
_journal_coeditor_code           XU2363
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536807064288
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn (C4 H9)2 (C5 H8 N S2) Cl]'
_chemical_formula_moiety         'C13 H26 Cl N S2 Sn'
_chemical_formula_sum            'C13 H26 Cl N S2 Sn'
_chemical_formula_weight         414.61
_chemical_melting_point          439
_chemical_name_systematic
;
Di-tert-butylchlorido(pyrrolidine-1-dithiocarboxylato-\k^2^S,S')tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.764(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.399(3)
_cell_length_b                   25.159(5)
_cell_length_c                   12.104(2)
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.659
_cell_measurement_theta_min      2.318
_cell_volume                     3741.2(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24292
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.9577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4691
_reflns_number_total             9079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2363.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217370
_cod_database_fobs_code          2217370