Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12.
Malischewski, Moritz; Bukovsky, Eric V.; Strauss, Steven H.; Seppelt, Konrad; Inorganic chemistry 54 (2015) 11563–11566; doi:10.1021/acs.inorgchem.5b02256

data_4344458
_publ_section_title
;
 Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference
 of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure
 for the Elusive Neutral B12F12.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11563
_journal_page_last               11566
_journal_paper_doi               10.1021/acs.inorgchem.5b02256
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         (cp2Co+)2B12F12(-)*1/2_C3H6O
_chemical_formula_sum            'C23 H20 B12 Co2 F12 O'
_chemical_formula_weight         787.97
_chemical_name_common            dodecafluorido_dodecaboranate(-2)
_chemical_name_systematic
;
 Bis(cobaltocenium)_dodecafluorido_dodecaboranate_aceton
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_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            8
_cell_length_a                   19.60(2)
_cell_length_b                   19.585(19)
_cell_length_c                   16.583(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      21.
_cell_measurement_theta_min      2.
_cell_volume                     6366(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       o,ega_scan
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24750
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0595P)^2^+22.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                6304
_reflns_number_total             8009
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b02256_si_003.cif
_cod_data_source_block           cp2cobf
_cod_depositor_comments
'Adding full bibliography for 4344457--4344458.cif.'
_cod_original_cell_volume        6367(10)
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4344458