Preparation of 1-p-Halophenyl and 1-p-Biphenylyl Substituted Monocarbadodecaborate Anions [closo-1-Ar-CB11H11]- by Insertion of Arylhalocarbenes into [nido-B11H14]-
Stefanie Körbe; Damian B. Sowers; Andreas Franken; Josef Michl; Inorganic Chemistry 43 (2004) 8158–8161; doi:10.1021/ic049255u

data_4312176
_publ_section_title
;
 Preparation of 1-p-Halophenyl and 1-p-Biphenylyl Substituted
 Monocarbadodecaborate Anions [closo-1-Ar-CB11H11]- by Insertion of
 Arylhalocarbenes into [nido-B11H14]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8158
_journal_page_last               8161
_journal_paper_doi               10.1021/ic049255u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C43 H45 B11 F N P2'
_chemical_formula_weight         775.65
_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                76.45(2)
_cell_angle_beta                 86.77(2)
_cell_angle_gamma                88.17(2)
_cell_formula_units_Z            2
_cell_length_a                   10.721(2)
_cell_length_b                   12.646(3)
_cell_length_c                   15.917(6)
_cell_measurement_temperature    135(2)
_cell_volume                     2094.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25460
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9197
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.8929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                9186
_reflns_number_total             11073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049255usi20040608_054133.cif
_cod_data_source_block           bc414
_cod_database_code               4312176