Synthesis and crystal structures of the <i>racemic</i> and <i>meso</i> forms of [1-{1'-4'-cyclopentadienyl-4'-cobalta-1',12'-dicarba-<i>closo</i>-dodecaboranyl(10)}-4-cyclopentadienyl-4-cobalta-1,12-dicarba-<i>closo</i>-dodecaborane(10)], the former as its tetrahydrofuran disolvate
Mandal, Dipendu; Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615014539

data_2020087
_publ_section_title
;
 Synthesis and crystal structures of the <i>racemic</i> and <i>meso</i>
 forms of
 [1-{1'-4'-cyclopentadienyl-4'-cobalta-1',12'-dicarba-<i>closo</i>-dodecaboranyl(10)}-4-cyclopentadienyl-4-cobalta-1,12-dicarba-<i>closo</i>-dodecaborane(10)],
 the former as its tetrahydrofuran disolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615014539
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co2 (C5 H5)2 (C4 H22 B20)]'
_chemical_formula_moiety         'C14 H32 B20 Co2'
_chemical_formula_sum            'C14 H32 B20 Co2'
_chemical_formula_weight         534.46
_chemical_name_systematic
<i>meso</i>-[1-{1'-4'-Cyclopentadienyl-4'-cobalta-1',12'-dicarba-<i>closo</i>-dodecaboranyl(10)}-4-cyclopentadienyl-4-cobalta-1,12-dicarba-<i>closo</i>-dodecaborane(10)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.104(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.247(5)
_cell_length_b                   8.8497(9)
_cell_length_c                   13.4476(14)
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.35
_cell_volume                     5146.7(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39827
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.556
_refine_diff_density_min         -1.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0873
_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^)+(0.0172P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                5814
_reflns_number_total             6433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ky3086sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        5146.7(9)
_cod_database_code               2020087
_cod_database_fobs_code 2020087