Bismuthenium-pnictonium dications [R′BiPnR3]2+ (Pn = As, Sb) containing carbenoid bismuth centers and rare Bi–Sb bonds
Conrad, Eamonn; Burford, Neil; McDonald, Robert; Ferguson, Michael J.; Chemical Communications 46 (2010) 4598–4600; doi:10.1039/c0cc00111b

data_7111654
_publ_section_title
;
 Bismuthenium-pnictonium dications [R&#x2032;BiPnR3]2+ (Pn = As, Sb)
 containing carbenoid bismuth centers and rare Bi--Sb bonds
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4598
_journal_page_last               4600
_journal_paper_doi               10.1039/c0cc00111b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C100 H84 As4 Bi4 Cl8 F12 O12 S4'
_chemical_formula_weight         3253.11
_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                67.5168(9)
_cell_angle_beta                 74.1484(9)
_cell_angle_gamma                76.2140(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4407(9)
_cell_length_b                   15.4984(13)
_cell_length_c                   18.1472(15)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.45
_cell_volume                     2827.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24994
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    7.704
_exptl_absorpt_correction_T_max  0.2947
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.228
_refine_diff_density_max         2.590
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12865
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+9.6797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                11607
_reflns_number_total             12865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CC00111Bsup1.cif
_cod_data_source_block           dal08f3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111654