Dichloridodimethylbis(thiourea-κ<i>S</i>)tin(IV)
Sow, Yaya; Diop, Libasse; Fernandes, Manuel A.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) m83–; doi:10.1107/S1600536814002025

data_2239386
_publ_section_title
;
 Dichloridodimethylbis(thiourea-\k<i>S</i>)tin(IV)
;
_journal_coeditor_code           WM5003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_paper_doi               10.1107/S1600536814002025
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sn (C H3)2 Cl2 (C H4 N2 S)2]'
_chemical_formula_moiety         'C4 H14 Cl2 N4 S2 Sn'
_chemical_formula_sum            'C4 H14 Cl2 N4 S2 Sn'
_chemical_formula_weight         371.90
_chemical_name_systematic
;
Dichloridodimethylbis(thiourea-\k<i>S</i>)tin(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                82.1720(10)
_cell_angle_beta                 78.2400(10)
_cell_angle_gamma                89.4650(10)
_cell_formula_units_Z            2
_cell_length_a                   6.44610(10)
_cell_length_b                   8.4063(2)
_cell_length_c                   12.4249(2)
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.45
_cell_volume                     652.89(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL-2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12611
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         1.690
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(face-indexed absorption correction carried out with XPREP; Bruker,
2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.0565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                2917
_reflns_number_total             3250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5003sup1.cf
_cod_data_source_block           I
_cod_database_code               2239386
_cod_database_fobs_code          2239386
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.857
_shelx_hkl_checksum              23602
_shelx_res_checksum              65642
_shelxl_version_number           2.013