Synthesis, Structure, Reactivity, and Thermal Isomerization of Boron-Substituted 13-Vertex Cobaltacarboranes (η5-Cp)Co(η6-R2C2B10Me8H2) (R = H, Et)
Liang Deng; Hoi-Shan Chan; Zuowei Xie; Inorganic Chemistry 46 (2007) 2716–2724; doi:10.1021/ic062423t

data_4307913
_publ_section_title
;
Synthesis, Structure, Reactivity, and Thermal Isomerization of
Boron-Substituted 13-Vertex Cobaltacarboranes (\h5-Cp)Co(\h6-R2C2B10Me8H2)
(R = H, Et)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2716
_journal_page_last               2724
_journal_paper_doi               10.1021/ic062423t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C15 H33 B10 Co'
_chemical_formula_weight         380.44
_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                 97.662(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.063(3)
_cell_length_b                   16.035(5)
_cell_length_c                   13.155(4)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.40
_cell_volume                     2103.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0523
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14080
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.678090
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.376
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5067
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_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                2922
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062423tsi20061218_054606_3.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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2103.7(12)
_cod_database_code               4307913