Carboranylamidinates
Peter Dröse; Cristian G. Hrib; Frank T. Edelmann; Journal of the American Chemical Society 132 (2010) 15540–15541; doi:10.1021/ja108051u

data_4103468
_publ_section_title
;
 Carboranylamidinates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15540
_journal_page_last               15541
_journal_paper_doi               10.1021/ja108051u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C18 H50 B20 Cl2 Cr2 N4'
_chemical_formula_weight         713.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.378(2)
_cell_length_b                   11.887(2)
_cell_length_c                   15.418(3)
_cell_measurement_reflns_used    32300
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.19
_cell_volume                     1851.1(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19700
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    'methyls rigid and other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0321P)^2^+1.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4118
_reflns_number_total             4584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108051u_si_006.cif
_cod_data_source_block           ip89
_cod_original_cell_volume        1851.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103468