Bromidobis(morpholine-4-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')antimony(III)
Yanlong Sun; Yantuan Li; Xin Cui; Xiuting Lang; Acta Crystallographica Section E 63 (2007) m3132–m3132; doi:10.1107/S1600536807060382

data_2216511
_publ_section_title
Bromidobis(morpholine-4-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')antimony(III)
_journal_coeditor_code           HB2665
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3132
_journal_page_last               m3132
_journal_paper_doi               10.1107/S1600536807060382
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sb Br (C5 H8 N O S2)2]'
_chemical_formula_moiety         'C10 H16 Br N2 O2 S4 Sb'
_chemical_formula_sum            'C10 H16 Br N2 O2 S4 Sb'
_chemical_formula_weight         526.15
_chemical_name_systematic
;
Bromidobis(morpholine-4-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                71.060(4)
_cell_angle_beta                 81.796(4)
_cell_angle_gamma                76.924(3)
_cell_formula_units_Z            2
_cell_length_a                   6.428(2)
_cell_length_b                   11.175(4)
_cell_length_c                   13.241(4)
_cell_measurement_reflns_used    2859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.981
_cell_measurement_theta_min      2.909
_cell_volume                     873.8(5)
_computing_cell_refinement       'SAINT (Bruker 1998)'
_computing_data_collection       'SMART (Bruker 1998)'
_computing_data_reduction        'SAINT (Bruker 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker 1998)'
_computing_publication_material  'SHELXL97 (Bruker 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4592
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    4.343
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0961P)^2^+5.9643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2616
_reflns_number_total             3044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2665.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_database_code               2216511
_cod_database_fobs_code          2216511