The first full-sandwich potassacarborane and a novel ‘carbons-adjacent’ R2C2B10H11− monoanion
Zi, Guofu; Li, Hung-Wing; Xie, Zuowei; Chemical Communications  (2001) 1110–; doi:10.1039/b102131c

data_7114890
_publ_section_title
;
 The first full-sandwich potassacarborane and a novel
 &#x2018;carbons-adjacent&#x2019; R2C2B10H11&#x2212; monoanion
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1110
_journal_paper_doi               10.1039/b102131c
_journal_year                    2001
_chemical_formula_sum            'C60 H114 B20 K4 N2 O18'
_chemical_formula_weight         1524.13
_chemical_name_systematic
; 
? 
;
_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                97.7730(10)
_cell_angle_beta                 103.4560(10)
_cell_angle_gamma                104.2300(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6454(7)
_cell_length_b                   12.2087(7)
_cell_length_c                   16.1936(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2124.7(2)
_computing_cell_refinement       'Siemens SHELXTL'
_computing_data_collection       'Siemens SHELXTL'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart CCD 1000'
_diffrn_measurement_method       'phi and omega 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.721
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3736
_reflns_number_total             7439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102131c.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114890