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_7114891
_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            'C22 H43 B10 K O6'
_chemical_formula_weight         550.76
_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                 101.116(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9528(10)
_cell_length_b                   18.667(2)
_cell_length_c                   18.642(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3057.0(6)
_computing_cell_refinement       'Siemens SHELXTL'
_computing_data_collection       'Siemens SHELXTL'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart CCD 1000'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+1.8160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                3350
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102131c.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        3056.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114891