Dichlorobis(trimethylenethiourea-κ<i>S</i>)antimony(III) chloride
Razak, Ibrahim Abdul; Usman, Anwar; Fun, Hoong-Kun; Yamin, Bohari M.; Keat, Goh Wooi; Acta Crystallographica Section C 58 (2002) m122–m123; doi:10.1107/S0108270101020911

data_2012536
_publ_section_title
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 Dichlorobis(trimethylenethiourea-\k<i>S</i>)antimony(III) chloride
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m122
_journal_page_last               m123
_journal_paper_doi               10.1107/S0108270101020911
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sb Cl2 (C4 H8 N2 S)2] Cl'
_chemical_formula_moiety         'C8 H16 Cl2 N4 S2 Sb 1+, Cl 1-'
_chemical_formula_sum            'C8 H16 Cl3 N4 S2 Sb'
_chemical_formula_weight         460.47
_chemical_melting_point          480
_chemical_name_systematic
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Dichlorobis(trimethylenethiourea-S)antimony(III) chloride
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_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           SHELXL-97
_cell_angle_alpha                71.3580(10)
_cell_angle_beta                 84.2520(10)
_cell_angle_gamma                73.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5103(4)
_cell_length_b                   10.3304(5)
_cell_length_c                   12.1206(6)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      1.77
_cell_volume                     854.78(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
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SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens 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     .71073
_diffrn_reflns_av_R_equivalents  .0688
_diffrn_reflns_av_sigmaI/netI    .1091
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  .7375
_exptl_absorpt_correction_T_min  .6545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.785
_refine_ls_extinction_coef       .054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          .0647
_refine_ls_R_factor_gt           .0580
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.1942P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1537
_refine_ls_wR_factor_ref         .1578
_reflns_number_gt                2799
_reflns_number_total             2981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1006.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '480K' was changed to '480' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '480K' was changed to '480' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012536