Synthesis and structures of one-dimensional co-ordination polymers derived from bismuth(III) selenoether macrocyclic complexes
Barton, Andrew J.; Genge, Anthony R. J.; Levason, William; Reid, Gillian; Journal of the Chemical Society, Dalton Transactions  (2000) 2163–; doi:10.1039/b002287j

data_7009606
_publ_contact_author
;

    Dr Gillian Reid

    Department of Chemistry

    University of Southampton

    Highfield

    Southampton

    SO17 1BJ

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_publ_section_title
;
 Synthesis and structures of one-dimensional co-ordination polymers
 derived from bismuth(III) selenoether macrocyclic complexes
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2163
_journal_paper_doi               10.1039/b002287j
_journal_year                    2000
_chemical_formula_moiety         'C12 H24 Bi Br3 Se4 '
_chemical_formula_structural     '[BiBr3[16]aneSe4)]'
_chemical_formula_sum            'C12 H24 Bi Br3 Se4'
_chemical_formula_weight         932.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jun 16 13:54:02 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.30(2)
_cell_angle_beta                 109.78(2)
_cell_angle_gamma                118.64(2)
_cell_formula_units_Z            2
_cell_length_a                   11.963(3)
_cell_length_b                   12.022(2)
_cell_length_c                   9.509(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    150.2
_cell_volume                     1100.8(5)
_computing_cell_refinement       'MSC/AFC DiffractometerControl'
_computing_data_collection       'MSC/AFC DiffractometerControl'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03537
_diffrn_orient_matrix_UB_12      -0.09523
_diffrn_orient_matrix_UB_13      -0.01173
_diffrn_orient_matrix_UB_21      0.02021
_diffrn_orient_matrix_UB_22      0.00893
_diffrn_orient_matrix_UB_23      0.11201
_diffrn_orient_matrix_UB_31      -0.09550
_diffrn_orient_matrix_UB_32      -0.01756
_diffrn_orient_matrix_UB_33      -0.02159
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4070
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.04
_refine_diff_density_min         -2.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0559
_reflns_number_observed          2902
_reflns_number_total             3867
_reflns_observed_criterion       2.00
_cod_data_source_file            b002287j.txt
_cod_data_source_block           ab16se4_BiBr3_+_[16]aneSe4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 20 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1100.7(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H24 Bi Br3 Se4 '
_cod_database_code               7009606
_cell_measurement_2theta_min     20.4
_cell_measurement_2theta_max     37.2