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_7009607
_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 Bi2 Cl6 Se4 '
_chemical_formula_structural     '[BiCl3([8]aneSe2)]'
_chemical_formula_sum            'C12 H24 Bi2 Cl6 Se4'
_chemical_formula_weight         1114.84
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Wed Jun 16 12:40:34 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.362(6)
_cell_length_b                   12.142(9)
_cell_length_c                   11.356(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.0
_cell_volume                     1272.5(13)
_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    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01799
_diffrn_orient_matrix_UB_12      0.01493
_diffrn_orient_matrix_UB_13      0.08287
_diffrn_orient_matrix_UB_21      0.00397
_diffrn_orient_matrix_UB_22      0.08099
_diffrn_orient_matrix_UB_23      -0.01510
_diffrn_orient_matrix_UB_31      -0.10678
_diffrn_orient_matrix_UB_32      0.00050
_diffrn_orient_matrix_UB_33      -0.02975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2518
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.909
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         3.53
_refine_diff_density_min         -2.48
_refine_ls_abs_structure_Flack   0.140(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.855
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         0.0660
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0551
_reflns_number_observed          1929
_reflns_number_total             2367
_reflns_observed_criterion       2.00
_cod_data_source_file            b002287j.txt
_cod_data_source_block           BiSe2_[BiCl3([8]aneSe2)]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1272(1)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C12 H24 Bi2 Cl6 Se4 '
_cod_database_code               7009607
_cell_measurement_2theta_min     30.7
_cell_measurement_2theta_max     35.3