Synthesis, Structure, and Reactivity of Organolanthanide Carboranyl Compounds and Lanthanacarboranes Derived from a Versatile Ligand, Me2C(C5H5)(C2B10H11)
Chui, Kwoli; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei; Organometallics 19 (2000) 1391–; doi:10.1021/om990941o

data_4077708
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Organolanthanide Carboranyl
 Compounds and Lanthanacarboranes Derived from a Versatile Ligand,
 Me2C(C5H5)(C2B10H11)
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1391
_journal_paper_doi               10.1021/om990941o
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C18 H37 B10 Er O2'
_chemical_formula_weight         560.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.853(2)
_cell_length_b                   14.272(3)
_cell_length_c                   17.056(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2398.4(8)
_computing_cell_refinement       'Biotex Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'Biotex Rigaku'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6007
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  1.359
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       0.0019(2)
_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   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+3.4939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                2859
_reflns_number_total             3551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990941o.cif
_cod_data_source_block           compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4077708