The VCD method‒a simple and reliable way to distinguish cage C and B atoms in (hetero)carborane structures determined crystallographically.
McAnaw, Amelia; Scott, Greig; Elrick, Lisa; Rosair, Georgina M.; Welch, Alan J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 645–664; doi:10.1039/c2dt31515g

data_7020659
_publ_section_title
;
 The VCD method--a simple and reliable way to distinguish cage C and B
 atoms in (hetero)carborane structures determined crystallographically.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              645
_journal_page_last               664
_journal_paper_doi               10.1039/c2dt31515g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H26 B9 N O3 P Rh), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C20.75 H27.5 B9 Cl1.5 N O3 P Rh'
_chemical_formula_weight         623.28
_chemical_name_common            x82978
_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
_audit_update_record
;
2012-05-25 # Formatted by publCIF
;
_cell_angle_alpha                92.949(4)
_cell_angle_beta                 105.014(4)
_cell_angle_gamma                107.242(4)
_cell_formula_units_Z            4
_cell_length_a                   12.4890(9)
_cell_length_b                   14.5862(10)
_cell_length_c                   16.8809(12)
_cell_measurement_reflns_used    640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.52
_cell_volume                     2809.1(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      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            74270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                9066
_reflns_number_total             12876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31515g.txt
_cod_data_source_block           x82978
_cod_original_cell_volume        2809.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20.75 H27.50 B9 Cl1.50 N O3 P Rh'
_cod_database_code               7020659