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_7115096
_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         'C6 H12 Br3 Sb Se2 '
_chemical_formula_structural     '[(SbBr3)2([16]aneSe4)]'
_chemical_formula_sum            'C6 H12 Br3 Sb Se2'
_chemical_formula_weight         603.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             19100-09-27
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 113.71(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.276(2)
_cell_length_b                   13.540(3)
_cell_length_c                   10.755(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      8.7
_cell_measurement_theta_min      7.0
_cell_volume                     1370.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08279
_diffrn_orient_matrix_UB_12      -0.01092
_diffrn_orient_matrix_UB_13      -0.08849
_diffrn_orient_matrix_UB_21      0.06657
_diffrn_orient_matrix_UB_22      -0.00978
_diffrn_orient_matrix_UB_23      -0.04585
_diffrn_orient_matrix_UB_31      0.00349
_diffrn_orient_matrix_UB_32      -0.07238
_diffrn_orient_matrix_UB_33      0.01955
_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  0.16079
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2681
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1088.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.08
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.610
_refine_ls_goodness_of_fit_ref   1.610
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0388
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1724
_reflns_number_total             2536
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b007805k.txt
_cod_data_source_block           sbbr3se4_(SbBr3)2[16aneSe4]
_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_cell_volume        1370.1(4)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C6 H12 Br3 Sb Se2 '
_cod_database_code               7115096