Synthesis, Structural Characterization, and Reactivity of Lanthanacarboranes Incorporating “Carbons-Adjacent”nido- andarachno-Carborane Anions of the C2B10System
Zi, Guofu; Li, Hung-Wing; Xie, Zuowei; Organometallics 21 (2002) 3464–; doi:10.1021/om020299p

data_4076928
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of
 Lanthanacarboranes Incorporating &#x201C;Carbons-Adjacent&#x201D;nido-
 andarachno-Carborane Anions of the C2B10System
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3464
_journal_paper_doi               10.1021/om020299p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C31 H54 B10 Cl Er O3.5'
_chemical_formula_weight         793.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.266(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6877(14)
_cell_length_b                   16.7443(18)
_cell_length_c                   33.639(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7697.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.210
_refine_diff_density_min         -3.498
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00000(3)
_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   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+251.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                4518
_reflns_number_total             4944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020299p.cif
_cod_data_source_block           6
_cod_original_cell_volume        7697.2(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31 H54 B10 Cl Er O3.50'
_cod_database_code               4076928