#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075207.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_4075207
loop_
_publ_author_name
'Lu, Xiu Lian'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Synthesis and Reactivity of 10- and 12-Vertex Cobalt−Monocarborane
 Anions Containing Multiple Metal Centers
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2590
_journal_paper_doi               10.1021/om060123d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C10.5 H18 B9 Cl Co2 O6'
_chemical_formula_weight         490.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.9020(10)
_cell_angle_beta                 90.2810(10)
_cell_angle_gamma                100.8420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7050(2)
_cell_length_b                   9.2280(2)
_cell_length_c                   13.9476(3)
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.26
_cell_volume                     970.21(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3970
_reflns_number_total             4426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060123dsi20060207_101029.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C10.50 H18 B9 Cl Co2 O6'
_cod_database_code               4075207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 1.1191(2) 0.23741(19) 0.71571(12) 0.0142(3) Uani 1 1 d .
H1 H 1.205(3) 0.249(2) 0.6706(15) 0.017 Uiso 1 1 d .
Co2 Co 0.99055(3) 0.01334(2) 0.717248(15) 0.01278(7) Uani 1 1 d .
Co3 Co 0.86733(3) 0.20803(2) 0.649255(14) 0.01200(7) Uani 1 1 d .
B4 B 1.0155(3) 0.3878(2) 0.73672(13) 0.0149(4) Uani 1 1 d .
H4 H 1.062(3) 0.491(2) 0.6979(14) 0.018 Uiso 1 1 d .
B5 B 1.1794(3) 0.3504(2) 0.81695(14) 0.0174(4) Uani 1 1 d .
H5 H 1.311(3) 0.419(2) 0.8197(14) 0.021 Uiso 1 1 d .
B6 B 1.1625(3) 0.1554(2) 0.81793(13) 0.0160(4) Uani 1 1 d .
H6 H 1.293(3) 0.123(2) 0.8266(14) 0.019 Uiso 1 1 d .
B7 B 0.7789(3) 0.1128(2) 0.78140(13) 0.0144(4) Uani 1 1 d .
H7 H 0.647(3) 0.040(2) 0.7804(14) 0.017 Uiso 1 1 d .
B8 B 0.8028(3) 0.3175(2) 0.78174(13) 0.0144(4) Uani 1 1 d .
H8 H 0.688(3) 0.367(2) 0.7819(14) 0.017 Uiso 1 1 d .
B9 B 0.9821(3) 0.3998(2) 0.86246(13) 0.0166(4) Uani 1 1 d .
H9 H 0.977(3) 0.504(2) 0.9065(15) 0.020 Uiso 1 1 d .
B10 B 1.0726(3) 0.2575(2) 0.91216(13) 0.0168(4) Uani 1 1 d .
H10 H 1.124(3) 0.271(2) 0.9869(14) 0.020 Uiso 1 1 d .
B11 B 0.9528(3) 0.0803(2) 0.86435(13) 0.0150(4) Uani 1 1 d .
H11 H 0.929(2) -0.004(2) 0.9150(14) 0.018 Uiso 1 1 d .
B12 B 0.8430(3) 0.2314(2) 0.88624(13) 0.0148(4) Uani 1 1 d .
O12 O 0.71362(16) 0.22595(14) 0.96738(8) 0.0182(3) Uani 1 1 d .
C121 C 0.5999(2) 0.3375(2) 0.98607(12) 0.0173(3) Uani 1 1 d .
H12E H 0.5165 0.3355 0.9315 0.021 Uiso 1 1 calc R
H12F H 0.6714 0.4385 0.9982 0.021 Uiso 1 1 calc R
C122 C 0.5032(2) 0.2881(2) 1.07512(12) 0.0188(4) Uani 1 1 d .
H12C H 0.3997 0.2084 1.0583 0.023 Uiso 1 1 calc R
H12D H 0.4632 0.3719 1.1120 0.023 Uiso 1 1 calc R
C123 C 0.6427(2) 0.2313(2) 1.13220(12) 0.0187(4) Uani 1 1 d .
H12A H 0.7254 0.3143 1.1672 0.022 Uiso 1 1 calc R
H12B H 0.5869 0.1628 1.1789 0.022 Uiso 1 1 calc R
C124 C 0.7369(3) 0.1515(2) 1.05561(12) 0.0234(4) Uani 1 1 d .
H12G H 0.8637 0.1617 1.0727 0.028 Uiso 1 1 calc R
H12H H 0.6830 0.0449 1.0466 0.028 Uiso 1 1 calc R
C21 C 0.8764(3) -0.1617(2) 0.74546(12) 0.0211(4) Uani 1 1 d .
O21 O 0.8028(2) -0.27383(16) 0.76350(11) 0.0348(4) Uani 1 1 d .
C22 C 1.1760(2) -0.05651(19) 0.66591(12) 0.0177(4) Uani 1 1 d .
O22 O 1.29544(17) -0.10130(15) 0.63780(9) 0.0248(3) Uani 1 1 d .
C23 C 0.8615(2) 0.00728(19) 0.59808(11) 0.0149(3) Uani 1 1 d .
O23 O 0.80399(16) -0.07522(14) 0.53313(8) 0.0204(3) Uani 1 1 d .
C31 C 0.6446(2) 0.2045(2) 0.61834(12) 0.0182(4) Uani 1 1 d .
O31 O 0.50090(17) 0.20209(16) 0.59943(10) 0.0283(3) Uani 1 1 d .
C32 C 0.9542(2) 0.28947(19) 0.54206(12) 0.0166(3) Uani 1 1 d .
O32 O 1.00649(18) 0.34196(14) 0.47496(9) 0.0247(3) Uani 1 1 d .
C100 C 0.4023(6) 0.4421(5) 0.4463(3) 0.0339(10) Uani 0.50 1 d P
H10A H 0.3500 0.3377 0.4548 0.041 Uiso 0.50 1 calc PR
H10B H 0.3210 0.4805 0.4040 0.041 Uiso 0.50 1 calc PR
Cl1A Cl 0.60370(17) 0.44879(14) 0.39043(13) 0.0424(3) Uani 0.50 1 d P
Cl1B Cl 0.5803(2) 0.45478(16) 0.44115(11) 0.0493(4) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_3
B5 C1 B6 62.73(11) .
B5 C1 B4 62.84(11) .
B6 C1 B4 114.55(13) .
B5 C1 Co3 123.36(11) .
B6 C1 Co3 123.96(11) .
B4 C1 Co3 66.01(8) .
B5 C1 Co2 123.09(11) .
B6 C1 Co2 65.63(9) .
B4 C1 Co2 124.37(11) .
Co3 C1 Co2 70.51(5) .
C21 Co2 C22 94.55(8) .
C21 Co2 C23 93.94(8) .
C22 Co2 C23 96.41(7) .
C21 Co2 B6 121.68(8) .
C22 Co2 B6 89.96(8) .
C23 Co2 B6 143.23(7) .
C21 Co2 C1 167.36(7) .
C22 Co2 C1 93.13(7) .
C23 Co2 C1 95.16(7) .
B6 Co2 C1 48.24(7) .
C21 Co2 B11 84.64(8) .
C22 Co2 B11 127.74(7) .
C23 Co2 B11 135.84(7) .
B6 Co2 B11 49.69(8) .
C1 Co2 B11 82.72(7) .
C21 Co2 B7 89.12(8) .
C22 Co2 B7 175.96(8) .
C23 Co2 B7 85.02(7) .
B6 Co2 B7 86.66(7) .
C1 Co2 B7 82.96(7) .
B11 Co2 B7 50.86(7) .
C21 Co2 Co3 127.57(6) .
C22 Co2 Co3 122.66(5) .
C23 Co2 Co3 50.53(5) .
B6 Co2 Co3 96.06(5) .
C1 Co2 Co3 54.49(4) .
B11 Co2 Co3 96.73(5) .
B7 Co2 Co3 55.64(5) .
C31 Co3 C32 94.85(8) .
C31 Co3 C23 93.89(8) .
C32 Co3 C23 95.04(7) .
C31 Co3 C1 166.94(7) .
C32 Co3 C1 93.11(7) .
C23 Co3 C1 95.71(7) .
C31 Co3 B4 121.03(8) .
C32 Co3 B4 90.69(7) .
C23 Co3 B4 144.01(7) .
C1 Co3 B4 48.44(7) .
C31 Co3 B8 83.84(8) .
C32 Co3 B8 128.35(8) .
C23 Co3 B8 136.61(7) .
C1 Co3 B8 83.10(7) .
B4 Co3 B8 49.62(7) .
C31 Co3 B7 88.46(7) .
C32 Co3 B7 176.62(7) .
C23 Co3 B7 85.40(7) .
C1 Co3 B7 83.52(7) .
B4 Co3 B7 87.01(7) .
B8 Co3 B7 51.28(7) .
C31 Co3 Co2 127.37(6) .
C32 Co3 Co2 121.89(6) .
C23 Co3 Co2 50.67(5) .
C1 Co3 Co2 55.00(5) .
B4 Co3 Co2 96.76(5) .
B8 Co3 Co2 97.58(5) .
B7 Co3 Co2 56.03(5) .
C1 B4 B9 104.24(13) .
C1 B4 B8 106.36(13) .
B9 B4 B8 60.42(11) .
C1 B4 B5 57.44(10) .
B9 B4 B5 59.83(11) .
B8 B4 B5 108.52(13) .
C1 B4 Co3 65.55(8) .
B9 B4 Co3 119.06(12) .
B8 B4 Co3 65.81(9) .
B5 B4 Co3 118.13(12) .
C1 B5 B10 106.02(14) .
C1 B5 B9 105.91(13) .
B10 B5 B9 60.61(11) .
C1 B5 B6 59.71(11) .
B10 B5 B6 59.94(11) .
B9 B5 B6 108.84(14) .
C1 B5 B4 59.72(10) .
B10 B5 B4 108.70(14) .
B9 B5 B4 59.71(11) .
B6 B5 B4 109.55(14) .
C1 B6 B10 104.08(13) .
C1 B6 B5 57.55(10) .
B10 B6 B5 59.60(11) .
C1 B6 B11 106.18(13) .
B10 B6 B11 60.58(11) .
B5 B6 B11 108.47(14) .
C1 B6 Co2 66.13(8) .
B10 B6 Co2 119.39(12) .
B5 B6 Co2 118.91(11) .
B11 B6 Co2 65.65(9) .
B12 B7 B11 58.62(10) .
B12 B7 B8 58.49(10) .
B11 B7 B8 106.33(13) .
B12 B7 Co3 114.11(12) .
B11 B7 Co3 116.54(11) .
B8 B7 Co3 63.48(8) .
B12 B7 Co2 114.17(11) .
B11 B7 Co2 63.21(8) .
B8 B7 Co2 116.98(11) .
Co3 B7 Co2 68.33(5) .
B12 B8 B4 105.61(13) .
B12 B8 B9 59.72(11) .
B4 B8 B9 59.45(11) .
B12 B8 B7 57.85(10) .
B4 B8 B7 107.90(13) .
B9 B8 B7 107.39(13) .
B12 B8 Co3 115.09(11) .
B4 B8 Co3 64.57(8) .
B9 B8 Co3 117.14(12) .
B7 B8 Co3 65.24(8) .
B4 B9 B12 106.11(13) .
B4 B9 B5 60.46(11) .
B12 B9 B5 105.80(14) .
B4 B9 B10 108.38(13) .
B12 B9 B10 59.73(11) .
B5 B9 B10 59.47(11) .
B4 B9 B8 60.14(10) .
B12 B9 B8 59.66(11) .
B5 B9 B8 108.80(13) .
B10 B9 B8 109.40(14) .
B5 B10 B6 60.46(11) .
B5 B10 B12 106.18(13) .
B6 B10 B12 106.12(13) .
B5 B10 B9 59.92(11) .
B6 B10 B9 108.70(13) .
B12 B10 B9 59.77(11) .
B5 B10 B11 108.70(13) .
B6 B10 B11 60.01(11) .
B12 B10 B11 59.50(11) .
B9 B10 B11 109.28(13) .
B12 B11 B6 105.79(14) .
B12 B11 B10 59.68(11) .
B6 B11 B10 59.41(11) .
B12 B11 B7 58.13(10) .
B6 B11 B7 108.28(12) .
B10 B11 B7 107.61(13) .
B12 B11 Co2 116.10(11) .
B6 B11 Co2 64.66(8) .
B10 B11 Co2 117.51(12) .
B7 B11 Co2 65.92(8) .
O12 B12 B7 117.41(15) .
O12 B12 B11 117.82(14) .
B7 B12 B11 63.25(11) .
O12 B12 B8 119.65(14) .
B7 B12 B8 63.66(10) .
B11 B12 B8 114.12(13) .
O12 B12 B10 119.94(13) .
B7 B12 B10 112.70(13) .
B11 B12 B10 60.82(11) .
B8 B12 B10 110.81(14) .
O12 B12 B9 121.03(14) .
B7 B12 B9 112.83(13) .
B11 B12 B9 110.96(14) .
B8 B12 B9 60.62(11) .
B10 B12 B9 60.50(11) .
C121 O12 C124 110.75(12) .
C121 O12 B12 122.77(13) .
C124 O12 B12 122.29(13) .
O12 C121 C122 102.47(13) .
C121 C122 C123 103.24(14) .
C124 C123 C122 103.53(14) .
O12 C124 C123 104.15(13) .
O21 C21 Co2 179.8(2) .
O22 C22 Co2 176.78(15) .
O23 C23 Co3 140.69(14) .
O23 C23 Co2 140.41(14) .
Co3 C23 Co2 78.80(6) .
O31 C31 Co3 179.29(16) .
O32 C32 Co3 178.85(16) .
Cl1A C100 Cl1B 113.1(3) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 B5 1.690(2) .
C1 B6 1.729(2) .
C1 B4 1.732(2) .
C1 Co3 2.1067(16) .
C1 Co2 2.1200(17) .
Co2 C21 1.7648(19) .
Co2 C22 1.8018(18) .
Co2 C23 1.9239(16) .
Co2 B6 2.1119(19) .
Co2 B11 2.1289(18) .
Co2 B7 2.1774(19) .
Co2 Co3 2.4397(3) .
Co3 C31 1.7612(18) .
Co3 C32 1.8057(17) .
Co3 C23 1.9198(17) .
Co3 B4 2.1143(19) .
Co3 B8 2.1356(18) .
Co3 B7 2.1673(18) .
B4 B9 1.771(3) .
B4 B8 1.783(3) .
B4 B5 1.784(3) .
B5 B10 1.765(3) .
B5 B9 1.773(3) .
B5 B6 1.780(3) .
B6 B10 1.771(3) .
B6 B11 1.782(3) .
B7 B12 1.759(3) .
B7 B11 1.850(3) .
B7 B8 1.862(3) .
B8 B12 1.771(3) .
B8 B9 1.788(3) .
B9 B12 1.772(3) .
B9 B10 1.785(3) .
B10 B12 1.772(3) .
B10 B11 1.792(3) .
B11 B12 1.768(3) .
B12 O12 1.510(2) .
O12 C121 1.481(2) .
O12 C124 1.4856(19) .
C121 C122 1.511(2) .
C122 C123 1.529(2) .
C123 C124 1.511(2) .
C21 O21 1.132(2) .
C22 O22 1.136(2) .
C23 O23 1.161(2) .
C31 O31 1.133(2) .
C32 O32 1.132(2) .
C100 Cl1A 1.733(5) .
C100 Cl1B 1.756(5) 2_666
Cl1B C100 1.756(5) 2_666
