Polynuclear bismuth selenolates: rings en route to clusters
DeGroot, Marty W.; Corrigan, John F.; Journal of the Chemical Society, Dalton Transactions  (2000) 1235–; doi:10.1039/b001417f

data_7009497
_publ_section_title
;
 Polynuclear bismuth selenolates: rings en route to clusters
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1235
_journal_paper_doi               10.1039/b001417f
_journal_year                    2000
_chemical_formula_sum            'C96 H80 Bi6 Br2 Se16'
_chemical_formula_weight         3910.66
_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                66.260(4)
_cell_angle_beta                 83.972(6)
_cell_angle_gamma                81.496(6)
_cell_formula_units_Z            1
_cell_length_a                   11.5193(7)
_cell_length_b                   14.9695(16)
_cell_length_c                   16.6252(18)
_cell_measurement_temperature    200(2)
_cell_volume                     2592.1(4)
_computing_cell_refinement       DENZOSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZOSMN
_computing_molecular_graphics    'XP (SHELXTL Version 5.1)'
_computing_structure_refinement  'SHELXTL Ver 5.10'
_computing_structure_solution    'SHELXTL Ver. 5.10'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi frames plus omega to complete'
_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  0.092
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11311
_diffrn_reflns_theta_full        21.12
_diffrn_reflns_theta_max         21.12
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    16.578
_exptl_absorpt_correction_T_max  0.4362
_exptl_absorpt_correction_T_min  0.0943
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            Red/orange
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.733
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                4211
_reflns_number_total             5576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001417f.txt
_cod_data_source_block           99156
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009497