#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014094.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_7014094
loop_
_publ_author_name
'Mihalcik, David J.'
'White, Jennifer L.'
'Tanski, Joseph M.'
'Zakharov, Lev N.'
'Yap, Glenn P. A.'
'Incarvito, Christopher D.'
'Rheingold, Arnold L.'
'Rabinovich, Daniel'
_publ_section_title
;
 Cobalt tris(mercaptoimidazolyl)borate complexes: synthetic studies and
 the structure of the first cobaltaboratrane.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1626
_journal_page_last               1634
_journal_paper_doi               10.1039/b401056f
_journal_year                    2004
_chemical_formula_sum            'C48 H74 B2 Co N12 S6'
_chemical_formula_weight         1092.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/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                   19.4434(12)
_cell_length_b                   19.4434(12)
_cell_length_c                   29.922(4)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.44
_cell_volume                     11311.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35520
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0407
_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/[σ²(Fo²)+(0.0663P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                5279
_reflns_number_total             6798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401056f.txt
_cod_data_source_block           drab44
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        11312.0(17)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7014094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.2500 0.096203(11) 0.02129(10) Uani 1 2 d S . .
S1 S 0.42158(2) 0.28820(2) 0.040384(15) 0.02694(12) Uani 1 1 d . . .
S2 S 0.44866(2) 0.15378(2) 0.130872(15) 0.02446(11) Uani 1 1 d . . .
S3 S 0.73205(3) 0.04776(3) 0.180106(16) 0.03176(13) Uani 1 1 d . . .
N1 N 0.32768(7) 0.31723(7) 0.10568(5) 0.0240(3) Uani 1 1 d . . .
N2 N 0.27907(8) 0.27915(8) 0.04439(5) 0.0275(3) Uani 1 1 d . . .
N3 N 0.57705(7) 0.09755(7) 0.12093(5) 0.0210(3) Uani 1 1 d . . .
N4 N 0.49575(7) 0.03434(8) 0.09105(5) 0.0245(3) Uani 1 1 d . . .
N5 N 0.64260(7) 0.15550(7) 0.18746(5) 0.0221(3) Uani 1 1 d . . .
N6 N 0.69384(8) 0.12952(8) 0.25112(5) 0.0274(3) Uani 1 1 d . . .
B1 B 0.61497(10) 0.16199(10) 0.13922(7) 0.0217(4) Uani 1 1 d . . .
H1 H 0.5790(9) 0.2046(9) 0.1398(6) 0.017(4) Uiso 1 1 d . . .
C1 C 0.34085(9) 0.29499(9) 0.06372(6) 0.0246(4) Uani 1 1 d . . .
C2 C 0.25793(9) 0.31289(10) 0.11333(7) 0.0298(4) Uani 1 1 d . . .
H2A H 0.2350 0.3243 0.1404 0.036 Uiso 1 1 calc R . .
C3 C 0.22822(10) 0.28969(10) 0.07584(7) 0.0331(4) Uani 1 1 d . . .
H3A H 0.1804 0.2818 0.0716 0.040 Uiso 1 1 calc R . .
C4 C 0.26644(10) 0.25301(10) -0.00229(6) 0.0325(4) Uani 1 1 d . . .
C5 C 0.18917(11) 0.24732(12) -0.00940(8) 0.0440(6) Uani 1 1 d . . .
H5A H 0.1683 0.2931 -0.0071 0.066 Uiso 1 1 calc R . .
H5B H 0.1694 0.2171 0.0134 0.066 Uiso 1 1 calc R . .
H5C H 0.1800 0.2282 -0.0391 0.066 Uiso 1 1 calc R . .
C6 C 0.29915(12) 0.18203(10) -0.00661(7) 0.0391(5) Uani 1 1 d . . .
H6A H 0.3490 0.1858 -0.0022 0.059 Uiso 1 1 calc R . .
H6B H 0.2897 0.1634 -0.0364 0.059 Uiso 1 1 calc R . .
H6C H 0.2798 0.1513 0.0161 0.059 Uiso 1 1 calc R . .
C7 C 0.29542(12) 0.30397(11) -0.03615(7) 0.0423(5) Uani 1 1 d . . .
H7A H 0.3453 0.3079 -0.0321 0.063 Uiso 1 1 calc R . .
H7B H 0.2740 0.3491 -0.0317 0.063 Uiso 1 1 calc R . .
H7C H 0.2856 0.2877 -0.0665 0.063 Uiso 1 1 calc R . .
C8 C 0.50830(9) 0.09303(9) 0.11402(6) 0.0220(4) Uani 1 1 d . . .
C9 C 0.60771(9) 0.04099(9) 0.10126(6) 0.0261(4) Uani 1 1 d . . .
H9A H 0.6556 0.0315 0.1006 0.031 Uiso 1 1 calc R . .
C10 C 0.55810(10) 0.00192(10) 0.08321(6) 0.0289(4) Uani 1 1 d . . .
H10A H 0.5645 -0.0403 0.0678 0.035 Uiso 1 1 calc R . .
C11 C 0.42677(10) 0.00766(10) 0.07528(6) 0.0302(4) Uani 1 1 d . . .
C12 C 0.39210(11) 0.06137(11) 0.04583(7) 0.0388(5) Uani 1 1 d . . .
H12A H 0.3843 0.1034 0.0632 0.058 Uiso 1 1 calc R . .
H12B H 0.3479 0.0435 0.0351 0.058 Uiso 1 1 calc R . .
H12C H 0.4217 0.0718 0.0202 0.058 Uiso 1 1 calc R . .
C13 C 0.38367(11) -0.00984(12) 0.11628(7) 0.0398(5) Uani 1 1 d . . .
H13A H 0.4077 -0.0444 0.1343 0.060 Uiso 1 1 calc R . .
H13B H 0.3390 -0.0281 0.1067 0.060 Uiso 1 1 calc R . .
H13C H 0.3766 0.0318 0.1342 0.060 Uiso 1 1 calc R . .
C14 C 0.43790(12) -0.05690(11) 0.04755(8) 0.0443(5) Uani 1 1 d . . .
H14A H 0.4601 -0.0922 0.0660 0.066 Uiso 1 1 calc R . .
H14B H 0.4673 -0.0461 0.0219 0.066 Uiso 1 1 calc R . .
H14C H 0.3934 -0.0741 0.0369 0.066 Uiso 1 1 calc R . .
C15 C 0.68905(9) 0.11103(9) 0.20684(6) 0.0236(4) Uani 1 1 d . . .
C16 C 0.61999(10) 0.20081(9) 0.22000(6) 0.0277(4) Uani 1 1 d . . .
H16A H 0.5877 0.2368 0.2156 0.033 Uiso 1 1 calc R . .
C17 C 0.65105(10) 0.18563(10) 0.25845(7) 0.0335(4) Uani 1 1 d . . .
H17A H 0.6450 0.2091 0.2860 0.040 Uiso 1 1 calc R . .
C18 C 0.74274(10) 0.09999(10) 0.28536(6) 0.0335(4) Uani 1 1 d . . .
C19 C 0.73100(15) 0.13589(14) 0.32981(8) 0.0592(7) Uani 1 1 d . . .
H19A H 0.7400 0.1852 0.3265 0.089 Uiso 1 1 calc R . .
H19B H 0.7621 0.1166 0.3523 0.089 Uiso 1 1 calc R . .
H19C H 0.6833 0.1290 0.3393 0.089 Uiso 1 1 calc R . .
C20 C 0.72895(11) 0.02364(11) 0.29119(7) 0.0406(5) Uani 1 1 d . . .
H20A H 0.7363 0.0000 0.2627 0.061 Uiso 1 1 calc R . .
H20B H 0.6813 0.0168 0.3009 0.061 Uiso 1 1 calc R . .
H20C H 0.7603 0.0049 0.3137 0.061 Uiso 1 1 calc R . .
C21 C 0.81607(11) 0.11374(11) 0.26949(8) 0.0440(5) Uani 1 1 d . . .
H21A H 0.8230 0.1634 0.2661 0.066 Uiso 1 1 calc R . .
H21B H 0.8236 0.0910 0.2407 0.066 Uiso 1 1 calc R . .
H21C H 0.8487 0.0957 0.2915 0.066 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S2 127.86(3) 6_554 . ?
S2 Co1 S1 109.385(16) 6_554 . ?
S2 Co1 S1 106.544(16) . . ?
S2 Co1 S1 106.544(16) 6_554 6_554 ?
S2 Co1 S1 109.385(16) . 6_554 ?
S1 Co1 S1 90.88(3) . 6_554 ?
C1 S1 Co1 108.85(6) . . ?
C8 S2 Co1 97.44(6) . . ?
C1 N1 C2 108.73(15) . . ?
C1 N1 B1 123.16(15) . 6_554 ?
C2 N1 B1 127.94(15) . 6_554 ?
C1 N2 C3 107.90(15) . . ?
C1 N2 C4 127.65(16) . . ?
C3 N2 C4 124.44(16) . . ?
C8 N3 C9 107.99(14) . . ?
C8 N3 B1 125.03(14) . . ?
C9 N3 B1 125.94(14) . . ?
C8 N4 C10 108.15(14) . . ?
C8 N4 C11 127.34(15) . . ?
C10 N4 C11 124.50(15) . . ?
C15 N5 C16 108.14(15) . . ?
C15 N5 B1 132.22(15) . . ?
C16 N5 B1 119.64(14) . . ?
C15 N6 C17 108.46(15) . . ?
C15 N6 C18 126.59(15) . . ?
C17 N6 C18 124.62(15) . . ?
H1 B1 N5 105.7(10) . . ?
H1 B1 N3 108.4(9) . . ?
N5 B1 N3 115.36(14) . . ?
H1 B1 N1 106.0(9) . 6_554 ?
N5 B1 N1 112.04(14) . 6_554 ?
N3 B1 N1 108.83(14) . 6_554 ?
N1 C1 N2 107.34(15) . . ?
N1 C1 S1 124.97(13) . . ?
N2 C1 S1 127.69(14) . . ?
C3 C2 N1 107.80(17) . . ?
C2 C3 N2 108.18(16) . . ?
N2 C4 C5 108.37(17) . . ?
N2 C4 C7 109.67(16) . . ?
C5 C4 C7 108.61(17) . . ?
N2 C4 C6 108.42(15) . . ?
C5 C4 C6 109.52(17) . . ?
C7 C4 C6 112.18(18) . . ?
N4 C8 N3 108.04(14) . . ?
N4 C8 S2 127.03(13) . . ?
N3 C8 S2 124.91(13) . . ?
C10 C9 N3 108.17(16) . . ?
C9 C10 N4 107.65(16) . . ?
N4 C11 C14 109.08(16) . . ?
N4 C11 C12 109.73(15) . . ?
C14 C11 C12 108.24(17) . . ?
N4 C11 C13 108.25(15) . . ?
C14 C11 C13 109.46(17) . . ?
C12 C11 C13 112.04(17) . . ?
N6 C15 N5 106.59(14) . . ?
N6 C15 S3 127.81(13) . . ?
N5 C15 S3 125.59(13) . . ?
C17 C16 N5 108.80(16) . . ?
C16 C17 N6 108.01(17) . . ?
N6 C18 C20 109.77(16) . . ?
N6 C18 C19 108.93(16) . . ?
C20 C18 C19 108.78(19) . . ?
N6 C18 C21 108.09(16) . . ?
C20 C18 C21 111.84(17) . . ?
C19 C18 C21 109.40(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S2 2.3607(5) 6_554 ?
Co1 S2 2.3607(5) . ?
Co1 S1 2.3804(5) . ?
Co1 S1 2.3804(5) 6_554 ?
S1 C1 1.7230(19) . ?
S2 C8 1.7304(17) . ?
S3 C15 1.6889(18) . ?
N1 C1 1.352(2) . ?
N1 C2 1.378(2) . ?
N1 B1 1.554(2) 6_554 ?
N2 C1 1.368(2) . ?
N2 C3 1.380(2) . ?
N2 C4 1.507(2) . ?
N3 C8 1.355(2) . ?
N3 C9 1.382(2) . ?
N3 B1 1.553(2) . ?
N4 C8 1.355(2) . ?
N4 C10 1.386(2) . ?
N4 C11 1.513(2) . ?
N5 C15 1.378(2) . ?
N5 C16 1.385(2) . ?
N5 B1 1.545(2) . ?
N6 C15 1.376(2) . ?
N6 C17 1.389(2) . ?
N6 C18 1.511(2) . ?
B1 H1 1.084(17) . ?
B1 N1 1.554(2) 6_554 ?
C2 C3 1.340(3) . ?
C4 C5 1.522(3) . ?
C4 C7 1.525(3) . ?
C4 C6 1.525(3) . ?
C9 C10 1.341(3) . ?
C11 C14 1.520(3) . ?
C11 C12 1.524(3) . ?
C11 C13 1.524(3) . ?
C16 C17 1.332(3) . ?
C18 C20 1.519(3) . ?
C18 C19 1.519(3) . ?
C18 C21 1.526(3) . ?
