Coordination networks derived from antimony(iii) halide complexes with thio- and seleno-ether ligation
Barton, Andrew J.; Hill, Nicholas J.; Levason, William; Patel, Bhavesh; Reid, Gillian; Chemical Communications  (2001) 95–; doi:10.1039/b007805k

data_7115095
_publ_section_title
;
 Coordination networks derived from antimony(iii) halide complexes with
 thio- and seleno-ether ligation
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              95
_journal_paper_doi               10.1039/b007805k
_journal_year                    2001
_chemical_formula_moiety         'C5 H12 Br3 S2 Sb '
_chemical_formula_structural     '[SbBr3{MeS(CH2)3SMe}]'
_chemical_formula_sum            'C5 H12 Br3 S2 Sb'
_chemical_formula_weight         497.73
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.105(2)
_cell_length_b                   9.446(1)
_cell_length_c                   9.781(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      8.8
_cell_measurement_theta_min      7.0
_cell_volume                     1303.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04004
_diffrn_orient_matrix_UB_12      0.06910
_diffrn_orient_matrix_UB_13      0.05164
_diffrn_orient_matrix_UB_21      0.03828
_diffrn_orient_matrix_UB_22      0.01807
_diffrn_orient_matrix_UB_23      -0.08426
_diffrn_orient_matrix_UB_31      -0.04425
_diffrn_orient_matrix_UB_32      0.07815
_diffrn_orient_matrix_UB_33      -0.02617
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1364
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.611
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.054
_refine_ls_goodness_of_fit_ref   2.050
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0490
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1022
_reflns_number_total             1364
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b007805k.txt
_cod_data_source_block           '_sbbrsc3_SbBr3_+_MeS(CH2)3Me'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C5 H12 Br3 S2 Sb '
_cod_database_code               7115095