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_7009496
_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            'C89 H91 Bi4 O0.5 P Se13'
_chemical_formula_weight         3061.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                79.858(3)
_cell_angle_beta                 83.279(3)
_cell_angle_gamma                78.716(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9032(7)
_cell_length_b                   23.4916(13)
_cell_length_c                   30.3394(11)
_cell_measurement_temperature    200(2)
_cell_volume                     9530.6(8)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_molecular_graphics    'XP Version 5.10'
_computing_structure_refinement  'SHELXTL Ver 5.10'
_computing_structure_solution    'SHELXTL Ver 5.10'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.123
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35069
_diffrn_reflns_theta_full        19.79
_diffrn_reflns_theta_max         19.79
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    12.387
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle fragment'
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.247
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         17094
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                9413
_reflns_number_total             17094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001417f.txt
_cod_data_source_block           99141
_cod_original_cell_volume        9530.7(8)
_cod_original_formula_sum        'C89 H91 Bi4 O0.50 P Se13'
_cod_database_code               7009496