#------------------------------------------------------------------------------
#$Date: 2016-01-06 11:51:24 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173575 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344457
loop_
_publ_author_name
'Malischewski, Moritz'
'Bukovsky, Eric V.'
'Strauss, Steven H.'
'Seppelt, Konrad'
_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         C10H10Co_B12F12
_chemical_formula_sum            'C10 H10 B12 Co F12'
_chemical_formula_weight         546.83
_chemical_name_common            Dodekafluorido_closo_dodekaborate(-1)
_chemical_name_systematic
;
Cobaltocenium_dodekafluorido_closo_dodekaborate(-1) 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 125.359(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8447(18)
_cell_length_b                   14.8356(18)
_cell_length_c                   11.0527(14)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      15.
_cell_measurement_theta_min      2.
_cell_volume                     1985.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       omega_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0473
_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/[σ²(Fo²)+(0.0570P)²+4.6896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2251
_reflns_number_total             3014
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5b02256_si_002.cif
_cod_data_source_block           bf12co
_cod_depositor_comments
'Adding full bibliography for 4344457--4344458.cif.'
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4344457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.24492(3) 0.0000 0.02119(14) Uani 1 2 d S
C2 C 0.3629(3) 0.2386(3) -0.0035(4) 0.0560(10) Uani 1 1 d .
H2 H 0.3611 0.2331 0.0789 0.067 Uiso 1 1 calc R
C1 C 0.3634(3) 0.3160(3) -0.0636(4) 0.0549(9) Uani 1 1 d .
H1 H 0.3619 0.3727 -0.0290 0.066 Uiso 1 1 calc R
C4 C 0.3676(3) 0.2066(4) -0.1997(4) 0.0869(19) Uani 1 1 d .
H4 H 0.3693 0.1755 -0.2714 0.104 Uiso 1 1 calc R
C5 C 0.3665(3) 0.3010(3) -0.1826(4) 0.0629(12) Uani 1 1 d .
H5 H 0.3677 0.3447 -0.2419 0.076 Uiso 1 1 calc R
C3 C 0.3654(3) 0.1691(3) -0.0804(6) 0.0758(15) Uani 1 1 d .
H3 H 0.3656 0.1081 -0.0604 0.091 Uiso 1 1 calc R
F8 F 0.17844(12) 0.39080(10) 0.50489(17) 0.0330(4) Uani 1 1 d .
F5 F -0.23241(17) 0.5000 0.2048(2) 0.0325(5) Uani 1 2 d S
F6 F -0.07652(14) 0.67559(10) 0.31844(17) 0.0350(4) Uani 1 1 d .
F7 F -0.0131(2) 0.5000 0.2107(2) 0.0360(5) Uani 1 2 d S
B7 B -0.0069(3) 0.5000 0.3386(4) 0.0251(8) Uani 1 2 d S
B8 B 0.1002(2) 0.43852(18) 0.5025(3) 0.0247(5) Uani 1 1 d .
B6 B -0.0429(2) 0.59867(17) 0.3984(3) 0.0247(5) Uani 1 1 d .
B5 B -0.1300(3) 0.5000 0.3350(4) 0.0248(8) Uani 1 2 d S
F2 F 0.24616(17) 0.5000 0.3292(2) 0.0361(5) Uani 1 2 d S
F1 F 0.4125(2) 0.5000 0.6940(2) 0.0370(5) Uani 1 2 d S
F4 F 0.39306(14) 0.32413(10) 0.5077(2) 0.0406(4) Uani 1 1 d .
F3 F 0.36860(14) 0.39291(14) 0.20892(18) 0.0463(5) Uani 1 1 d .
B4 B 0.4399(2) 0.40073(18) 0.5044(3) 0.0273(6) Uani 1 1 d .
B1 B 0.4494(3) 0.5000 0.6066(4) 0.0263(8) Uani 1 2 d S
B2 B 0.3579(3) 0.5000 0.4058(4) 0.0260(8) Uani 1 2 d S
B3 B 0.4266(2) 0.4392(2) 0.3384(3) 0.0295(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Co1 C3 111.5(2) . 2_655
C3 Co1 C4 42.4(2) . .
C3 Co1 C4 114.83(19) 2_655 .
C3 Co1 C4 114.83(19) . 2_655
C3 Co1 C4 42.4(2) 2_655 2_655
C4 Co1 C4 147.1(4) . 2_655
C3 Co1 C2 136.2(2) . 2_655
C3 Co1 C2 39.32(18) 2_655 2_655
C4 Co1 C2 110.07(15) . 2_655
C4 Co1 C2 68.31(16) 2_655 2_655
C3 Co1 C2 39.32(18) . .
C3 Co1 C2 136.2(2) 2_655 .
C4 Co1 C2 68.31(16) . .
C4 Co1 C2 110.07(15) 2_655 .
C2 Co1 C2 174.7(3) 2_655 .
C3 Co1 C5 68.67(17) . .
C3 Co1 C5 145.9(2) 2_655 .
C4 Co1 C5 41.1(2) . .
C4 Co1 C5 170.6(3) 2_655 .
C2 Co1 C5 115.80(16) 2_655 .
C2 Co1 C5 66.62(15) . .
C3 Co1 C5 145.9(2) . 2_655
C3 Co1 C5 68.67(17) 2_655 2_655
C4 Co1 C5 170.6(3) . 2_655
C4 Co1 C5 41.1(2) 2_655 2_655
C2 Co1 C5 66.62(15) 2_655 2_655
C2 Co1 C5 115.80(16) . 2_655
C5 Co1 C5 131.3(3) . 2_655
C3 Co1 C1 173.9(2) . 2_655
C3 Co1 C1 66.07(17) 2_655 2_655
C4 Co1 C1 132.7(2) . 2_655
C4 Co1 C1 67.53(16) 2_655 2_655
C2 Co1 C1 38.48(16) 2_655 2_655
C2 Co1 C1 146.25(19) . 2_655
C5 Co1 C1 109.94(16) . 2_655
C5 Co1 C1 39.44(16) 2_655 2_655
C3 Co1 C1 66.07(17) . .
C3 Co1 C1 173.9(2) 2_655 .
C4 Co1 C1 67.53(16) . .
C4 Co1 C1 132.7(2) 2_655 .
C2 Co1 C1 146.25(19) 2_655 .
C2 Co1 C1 38.48(16) . .
C5 Co1 C1 39.44(16) . .
C5 Co1 C1 109.94(16) 2_655 .
C1 Co1 C1 117.0(2) 2_655 .
C1 C2 C3 109.6(4) . .
C1 C2 Co1 70.8(2) . .
C3 C2 Co1 69.7(2) . .
C1 C2 H2 125.2 . .
C3 C2 H2 125.2 . .
Co1 C2 H2 125.9 . .
C2 C1 C5 110.8(4) . .
C2 C1 Co1 70.7(2) . .
C5 C1 Co1 70.3(2) . .
C2 C1 H1 124.6 . .
C5 C1 H1 124.6 . .
Co1 C1 H1 126.0 . .
C5 C4 C3 104.6(3) . .
C5 C4 Co1 69.7(2) . .
C3 C4 Co1 68.42(19) . .
C5 C4 H4 127.7 . .
C3 C4 H4 127.7 . .
Co1 C4 H4 125.8 . .
C1 C5 C4 107.5(4) . .
C1 C5 Co1 70.31(18) . .
C4 C5 Co1 69.2(2) . .
C1 C5 H5 126.3 . .
C4 C5 H5 126.3 . .
Co1 C5 H5 125.8 . .
C2 C3 C4 107.6(4) . .
C2 C3 Co1 71.0(2) . .
C4 C3 Co1 69.2(2) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
Co1 C3 H3 125.2 . .
F7 B7 B5 121.2(3) . .
F7 B7 B6 121.48(15) . 6_565
B5 B7 B6 59.90(15) . 6_565
F7 B7 B6 121.48(15) . .
B5 B7 B6 59.90(15) . .
B6 B7 B6 108.0(3) 6_565 .
F7 B7 B8 121.9(3) . 6_565
B5 B7 B8 108.2(2) . 6_565
B6 B7 B8 108.3(2) 6_565 6_565
B6 B7 B8 60.22(15) . 6_565
F7 B7 B8 121.9(3) . .
B5 B7 B8 108.2(2) . .
B6 B7 B8 60.22(15) 6_565 .
B6 B7 B8 108.3(2) . .
B8 B7 B8 60.2(2) 6_565 .
F8 B8 B6 121.8(2) . 5_566
F8 B8 B7 122.0(2) . .
B6 B8 B7 107.9(2) 5_566 .
F8 B8 B6 122.1(2) . 6_565
B6 B8 B6 60.44(17) 5_566 6_565
B7 B8 B6 59.64(16) . 6_565
F8 B8 B8 121.72(14) . 6_565
B6 B8 B8 107.66(12) 5_566 6_565
B7 B8 B8 59.90(10) . 6_565
B6 B8 B8 107.64(12) 6_565 6_565
F8 B8 B5 121.9(2) . 5_566
B6 B8 B5 59.36(16) 5_566 5_566
B7 B8 B5 107.67(18) . 5_566
B6 B8 B5 107.6(2) 6_565 5_566
B8 B8 B5 60.03(10) 6_565 5_566
F6 B6 B5 121.4(2) . .
F6 B6 B7 121.3(2) . .
B5 B6 B7 59.93(19) . .
F6 B6 B8 121.8(2) . 5_566
B5 B6 B8 60.52(18) . 5_566
B7 B6 B8 108.35(19) . 5_566
F6 B6 B8 121.6(2) . 6_565
B5 B6 B8 108.16(19) . 6_565
B7 B6 B8 60.14(18) . 6_565
B8 B6 B8 108.03(18) 5_566 6_565
F6 B6 B6 122.28(13) . 2_556
B5 B6 B6 108.04(18) . 2_556
B7 B6 B6 107.77(18) . 2_556
B8 B6 B6 59.82(17) 5_566 2_556
B8 B6 B6 59.74(17) 6_565 2_556
F5 B5 B6 121.45(15) . .
F5 B5 B6 121.45(15) . 6_565
B6 B5 B6 108.4(3) . 6_565
F5 B5 B7 121.4(3) . .
B6 B5 B7 60.17(16) . .
B6 B5 B7 60.17(16) 6_565 .
F5 B5 B8 121.8(3) . 5_566
B6 B5 B8 60.12(15) . 5_566
B6 B5 B8 108.2(2) 6_565 5_566
B7 B5 B8 108.2(2) . 5_566
F5 B5 B8 121.8(3) . 2_556
B6 B5 B8 108.2(2) . 2_556
B6 B5 B8 60.12(15) 6_565 2_556
B7 B5 B8 108.2(2) . 2_556
B8 B5 B8 59.9(2) 5_566 2_556
F4 B4 B1 121.6(2) . .
F4 B4 B3 122.4(2) . 2_656
B1 B4 B3 59.95(19) . 2_656
F4 B4 B2 121.6(2) . .
B1 B4 B2 59.91(18) . .
B3 B4 B2 107.5(2) 2_656 .
F4 B4 B3 122.5(2) . .
B1 B4 B3 107.4(2) . .
B3 B4 B3 106.80(19) 2_656 .
B2 B4 B3 59.80(19) . .
F4 B4 B4 122.27(14) . 2_656
B1 B4 B4 107.76(19) . 2_656
B3 B4 B4 59.71(18) 2_656 2_656
B2 B4 B4 107.54(19) . 2_656
B3 B4 B4 59.38(18) . 2_656
F1 B1 B3 120.7(2) . 5_666
F1 B1 B3 120.7(2) . 2_656
B3 B1 B3 59.8(2) 5_666 2_656
F1 B1 B4 121.75(17) . .
B3 B1 B4 108.1(2) 5_666 .
B3 B1 B4 60.06(16) 2_656 .
F1 B1 B4 121.75(17) . 6_565
B3 B1 B4 60.06(16) 5_666 6_565
B3 B1 B4 108.1(2) 2_656 6_565
B4 B1 B4 108.7(3) . 6_565
F1 B1 B2 123.2(3) . .
B3 B1 B2 107.8(2) 5_666 .
B3 B1 B2 107.8(2) 2_656 .
B4 B1 B2 60.20(15) . .
B4 B1 B2 60.20(15) 6_565 .
F2 B2 B1 122.8(3) . .
F2 B2 B3 121.3(2) . .
B1 B2 B3 107.6(2) . .
F2 B2 B3 121.3(2) . 6_565
B1 B2 B3 107.6(2) . 6_565
B3 B2 B3 59.7(2) . 6_565
F2 B2 B4 121.75(17) . 6_565
B1 B2 B4 59.90(15) . 6_565
B3 B2 B4 108.0(2) . 6_565
B3 B2 B4 60.15(16) 6_565 6_565
F2 B2 B4 121.75(17) . .
B1 B2 B4 59.90(15) . .
B3 B2 B4 60.15(16) . .
B3 B2 B4 108.0(2) 6_565 .
B4 B2 B4 108.3(3) 6_565 .
F3 B3 B3 120.44(16) . 6_565
F3 B3 B1 120.6(2) . 5_666
B3 B3 B1 60.11(12) 6_565 5_666
F3 B3 B2 121.5(2) . .
B3 B3 B2 60.14(12) 6_565 .
B1 B3 B2 108.5(2) 5_666 .
F3 B3 B4 121.8(2) . 2_656
B3 B3 B4 108.33(13) 6_565 2_656
B1 B3 B4 59.99(16) 5_666 2_656
B2 B3 B4 109.0(2) . 2_656
F3 B3 B4 122.6(2) . .
B3 B3 B4 108.26(13) 6_565 .
B1 B3 B4 108.8(2) 5_666 .
B2 B3 B4 60.05(16) . .
B4 B3 B4 60.92(19) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C3 1.999(3) .
Co1 C3 1.999(3) 2_655
Co1 C4 2.009(3) .
Co1 C4 2.009(3) 2_655
Co1 C2 2.015(3) 2_655
Co1 C2 2.015(3) .
Co1 C5 2.016(3) .
Co1 C5 2.016(3) 2_655
Co1 C1 2.017(3) 2_655
Co1 C1 2.017(3) .
C2 C1 1.329(6) .
C2 C3 1.351(6) .
C2 H2 0.9300 .
C1 C5 1.361(5) .
C1 H1 0.9300 .
C4 C5 1.414(7) .
C4 C3 1.449(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C3 H3 0.9300 .
F8 B8 1.347(3) .
F5 B5 1.360(4) .
F6 B6 1.350(3) .
F7 B7 1.362(4) .
B7 B5 1.805(6) .
B7 B6 1.810(4) 6_565
B7 B6 1.810(4) .
B7 B8 1.819(4) 6_565
B7 B8 1.819(4) .
B8 B6 1.819(4) 5_566
B8 B6 1.820(4) 6_565
B8 B8 1.824(5) 6_565
B8 B5 1.826(4) 5_566
B6 B5 1.805(4) .
B6 B8 1.819(4) 5_566
B6 B8 1.820(4) 6_565
B6 B6 1.832(5) 2_556
B5 B6 1.805(4) 6_565
B5 B8 1.826(4) 5_566
B5 B8 1.826(4) 2_556
F2 B2 1.358(4) .
F1 B1 1.358(5) .
F4 B4 1.344(3) .
F3 B3 1.354(3) .
B4 B1 1.812(4) .
B4 B3 1.813(4) 2_656
B4 B2 1.817(4) .
B4 B3 1.819(4) .
B4 B4 1.841(6) 2_656
B1 B3 1.811(5) 5_666
B1 B3 1.811(5) 2_656
B1 B4 1.812(4) 6_565
B1 B2 1.812(6) .
B2 B3 1.813(5) .
B2 B3 1.813(5) 6_565
B2 B4 1.817(4) 6_565
B3 B3 1.805(6) 6_565
B3 B1 1.811(5) 5_666
B3 B4 1.813(4) 2_656
