Synthesis and Structural Characterization ofcloso-exo,exo-nido, andpseudoclosoGroup 1 Carborane Compounds of the C2B10System
Chui, Kwoli; Li, Hung-Wing; Xie, Zuowei; Organometallics 19 (2000) 5447–; doi:10.1021/om000547m

data_4077586
_publ_section_title
;
 Synthesis and Structural Characterization ofcloso-exo,exo-nido,
 andpseudoclosoGroup 1 Carborane Compounds of the C2B10System
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5447
_journal_paper_doi               10.1021/om000547m
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C40 H72 B10 K2 O12'
_chemical_formula_weight         931.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.117(4)
_cell_length_b                   10.776(2)
_cell_length_c                   24.694(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5066.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8760
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                4264
_reflns_number_total             5086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000547m.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        5066.3(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077586