The synthesis and characterisation of homo- and heterobimetallic 1,14,2,9- and 1,14,2,10-M2C2B10 14-vertex metallacarboranes.
McAnaw, Amelia; Lopez, Maria Elena; Ellis, David; Rosair, Georgina M.; Welch, Alan J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 671–679; doi:10.1039/c2dt31598j

data_7020662
_publ_section_title
;
 The synthesis and characterisation of homo- and heterobimetallic
 1,14,2,9- and 1,14,2,10-M2C2B10 14-vertex metallacarboranes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              671
_journal_page_last               679
_journal_paper_doi               10.1039/c2dt31598j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C14 H26 B10 Co2'
_chemical_formula_sum            'C14 H26 B10 Co2'
_chemical_formula_weight         420.31
_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
_audit_update_record
;
2012-06-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.352(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.756(3)
_cell_length_b                   12.979(4)
_cell_length_c                   13.306(4)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.58
_cell_volume                     1846.1(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34379
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2004)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                2677
_reflns_number_total             4086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31598j.txt
_cod_data_source_block           amm2214
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020662