Bromidobis(pyrrolidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')antimony(III)
Jun Zhai; Qian-Xiu Pan; Han-Dong Yin; Feng Li; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1356–m1357; doi:10.1107/S1600536807016364

data_2213264
_publ_section_title
Bromidobis(pyrrolidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')antimony(III)
_journal_coeditor_code           CV2226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1356
_journal_page_last               m1357
_journal_paper_doi               10.1107/S1600536807016364
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sb Br (C5 H8 N S2)2]'
_chemical_formula_moiety         'C10 H16 Br1 N2 S4 Sb'
_chemical_formula_sum            'C10 H16 Br N2 S4 Sb'
_chemical_formula_weight         494.19
_chemical_name_systematic
;
Bromidobis(pyrrolidine-1-dithiocarboxylato-\k^2^S,S')antimony(III)
;
_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                110.716(3)
_cell_angle_beta                 92.361(4)
_cell_angle_gamma                102.869(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4655(15)
_cell_length_b                   10.471(2)
_cell_length_c                   13.394(3)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.315
_cell_measurement_theta_min      3.154
_cell_volume                     819.7(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4258
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_correction_T_min  0.3382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_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^+0.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2398
_reflns_number_total             2846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2226.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        819.6(3)
_cod_original_formula_sum        'C10 H16 Br1 N2 S4 Sb'
_cod_database_code               2213264
_cod_database_fobs_code          2213264