Polyhedral metallaheteroborane chemistry. Synthesis, spectroscopy, structure and dynamics of eleven-vertex {RhNB(9)} and {PtCB(9)} metallaheteroboranes.
Macías, Ramón; Bould, Jonathan; Holub, Josef; Kennedy, John D.; Stíbr, Bohumil; Thornton-Pett, Mark; Dalton transactions (Cambridge, England : 2003)  (2007) 2885–2897; doi:10.1039/b702767b

data_7005507
_publ_section_title
;
 Polyhedral metallaheteroborane chemistry. Synthesis, spectroscopy,
 structure and dynamics of eleven-vertex {RhNB(9)} and {PtCB(9)}
 metallaheteroboranes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2885
_journal_page_last               2897
_journal_paper_doi               10.1039/b702767b
_journal_year                    2007
_chemical_formula_moiety         '2(C36 H41 B9 N P2 Rh), C Cl2'
_chemical_formula_sum            'C36.5 H41 B9 Cl N P2 Rh'
_chemical_formula_weight         791.29
_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                93.138(9)
_cell_angle_beta                 94.637(9)
_cell_angle_gamma                105.790(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7567(12)
_cell_length_b                   11.936(2)
_cell_length_c                   17.698(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1970.4(5)
_computing_cell_refinement       'STAD14 (STOE, 1995)'
_computing_data_collection       'STAD14 (STOE, 1995)'
_computing_data_reduction        'X-RED (STOE, 1995)'
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997) Xseed (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       'omega two theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8429
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0520P)^2^+2.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5884
_reflns_number_total             6954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702767b.txt
_cod_data_source_block           '[8,8-(PPh3)2-nido-8,7-RhNB9H11]'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36.50 H41 B9 Cl N P2 Rh'
_cod_database_code               7005507