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_4076927
_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            'C60 H76 B20 Cl N8 Na Yb2'
_chemical_formula_weight         1530.01
_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                 111.454(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2618(17)
_cell_length_b                   11.2602(10)
_cell_length_c                   21.324(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4081.1(7)
_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_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5122
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.268
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+4.8597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                5634
_reflns_number_total             7145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020299p.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4081.0(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076927