#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009460
loop_
_publ_author_name
'Císařová, I.'
'Malý, K.'
'Hummel, L.'
_publ_section_title
;
 Bridged bis(dicarbadodecaborane)cobalt(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              198
_journal_page_last               200
_journal_paper_doi               10.1107/S0108270193007127
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H26 B18 Co N O2'
_chemical_formula_weight         409.80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   23.971(2)
_cell_length_b                   23.971(2)
_cell_length_c                   14.398(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      10.8
_cell_volume                     8273.2(15)
_diffrn_measurement_device       'Hilger & Watts'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5007
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.8308
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      1.326
_exptl_crystal_description       Spherical
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3647
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²F + 0.0009F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3647
_reflns_number_total             5007
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            ka1022.cif
_cod_data_source_block           ka1022_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + 0.0009F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^F +
0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8273(2)
_cod_database_code               2009460
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .04881(2) .02594(2) .81338(3)
C(1) -.00190(10) .08180(10) .8857(2)
C(2) .04320(10) .11300(10) .8251(2)
B(4) -.03750(10) .0332(2) .8262(2)
B(5) -.0680(2) .0989(2) .8509(3)
B(6) -.0165(2) .1501(2) .8535(3)
B(7) .0460(2) .09040(10) .7143(3)
B(8) -.00730(10) .03720(10) .7103(2)
B(9) -.0720(2) .0707(2) .7359(3)
B(10) -.0592(2) .1429(2) .7534(3)
B(11) .0130(2) .1548(2) .7416(3)
B(12) -.0213(2) .1058(2) .6679(3)
C(1') .12960(10) -.00150(10) .8462(2)
C(2') .08380(10) -.03360(10) .9038(2)
B(4') .11560(10) .00030(10) .7308(2)
B(5') .1665(2) -.0457(2) .7766(3)
B(6') .1471(2) -.0668(2) .8885(3)
B(7') .0314(2) -.0586(2) .8379(2)
B(8') .05050(10) -.03760(10) .7218(2)
B(9') .1154(2) -.07010(10) .6958(2)
B(10') .1357(2) -.1115(2) .7923(3)
B(11') .0845(2) -.1038(2) .8792(3)
B(12') .0639(2) -.1072(2) .7610(3)
N .00410(10) -.01770(10) .6531(2)
O(1) -.07220(10) -.00210(10) .5089(2)
O(2) -.13700(10) -.04150(10) .5982(2)
C(3) -.04440(10) -.0553(2) .6408(3)
C(4) -.08570(10) -.03000(10) .5742(2)
C(5) -.1806(2) -.0184(2) .5400(4)
H(C1) .0040(10) .0810(10) .951(2)
H(C2) .077(2) .126(2) .859(2)
H(B4) -.0600(10) .0000(10) .862(2)
H(B5) -.1000(10) .1000(10) .904(2)
H(B6) -.0140(10) .1780(10) .905(2)
H(B7) .0840(10) .1000(10) .673(2)
H(B9) -.110(2) .0590(10) .707(2)
H(B10) -.0870(10) .1760(10) .738(2)
H(B11) .036(2) .192(2) .725(3)
H(B12) -.0240(10) .1120(10) .602(2)
H(C1') .1490(10) .0270(10) .878(2)
H(C2') .0760(10) -.0230(10) .966(2)
H(B4') .1340(10) .0310(10) .687(2)
H(B5') .2100(10) -.0400(10) .758(2)
H(B6') .1760(10) -.0690(10) .949(2)
H(B7') -.0060(10) -.0700(10) .868(2)
H(B9') .1260(10) -.0810(10) .626(2)
H(B10') .1610(10) -.1490(10) .783(2)
H(B11') .074(2) -.130(2) .930(3)
H(B12') .0390(10) -.1400(10) .731(2)
H(N) .0170(10) -.0110(10) .597(3)
H(C31) -.0610(10) -.062(2) .699(2)
H(C32) -.034(2) -.087(2) .615(3)
H(C51) -.171(2) -.027(2) .476(4)
H(C52) -.175(2) .023(3) .542(4)
H(C53) -.218(2) -.032(2) .562(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co C(1) 2.086(3) yes
Co C(2) 2.097(3) yes
Co B(4) 2.085(3) yes
Co B(7) 2.103(4) yes
Co B(8) 2.022(3) yes
Co C(1') 2.099(3) yes
Co C(2') 2.106(3) yes
Co B(4') 2.087(3) yes
Co B(7') 2.098(4) yes
Co B(8') 2.014(3) yes
C(1) C(2) 1.578(5) yes
C(1) B(4) 1.678(5) yes
C(1) B(5) 1.711(5) yes
C(1) B(6) 1.736(6) yes
C(2) B(6) 1.735(6) yes
C(2) B(7) 1.685(5) yes
C(2) B(11) 1.724(6) yes
B(4) B(5) 1.770(6) yes
B(4) B(8) 1.823(5) yes
B(4) B(9) 1.784(5) yes
B(5) B(6) 1.740(6) yes
B(5) B(9) 1.791(6) yes
B(5) B(10) 1.768(6) yes
B(6) B(10) 1.776(6) yes
B(6) B(11) 1.763(6) yes
B(7) B(8) 1.805(5) yes
B(7) B(11) 1.778(5) yes
B(7) B(12) 1.785(5) yes
B(8) B(9) 1.785(5) yes
B(8) B(12) 1.786(5) yes
B(8) N 1.577(4) yes
B(9) B(10) 1.776(6) yes
B(9) B(12) 1.773(5) yes
B(10) B(11) 1.762(6) yes
B(10) B(12) 1.770(6) yes
B(11) B(12) 1.785(6) yes
C(1') C(2') 1.576(5) yes
C(1') B(4') 1.695(5) yes
C(1') B(5') 1.705(5) yes
C(1') B(6') 1.732(5) yes
C(2') B(6') 1.729(5) yes
C(2') B(7') 1.683(5) yes
C(2') B(11') 1.720(5) yes
B(4') B(5') 1.771(5) yes
B(4') B(8') 1.812(5) yes
B(4') B(9') 1.761(5) yes
B(5') B(6') 1.751(5) yes
B(5') B(9') 1.789(5) yes
B(5') B(10') 1.756(5) yes
B(6') B(10') 1.772(6) yes
B(6') B(11') 1.748(6) yes
B(7') B(8') 1.804(5) yes
B(7') B(11') 1.773(6) yes
B(7') B(12') 1.786(5) yes
B(8') B(9') 1.779(5) yes
B(8') B(12') 1.790(5) yes
B(8') N 1.563(4) yes
B(9') B(10') 1.776(5) yes
B(9') B(12') 1.789(5) yes
B(10') B(11') 1.762(6) yes
B(10') B(12') 1.783(6) yes
B(11') B(12') 1.773(5) yes
N C(3) 1.482(4) yes
O(1) C(4) 1.198(4) yes
O(2) C(4) 1.307(4) yes
O(2) C(5) 1.450(6) yes
C(3) C(4) 1.507(5) yes
C(1) H(C1) .95(4) no
C(2) H(C2) .99(4) no
B(4) H(B4) 1.09(3) no
B(5) H(B5) 1.08(3) no
B(6) H(B6) 1.01(3) no
B(7) H(B7) 1.10(3) no
B(9) H(B9) 1.04(3) no
B(10) H(B10) 1.05(3) no
B(11) H(B11) 1.07(4) no
B(12) H(B12) .96(4) no
N H(N) .88(4) no
C(3) H(C31) .94(4) no
C(3) H(C32) .89(4) no
C(5) H(C51) .97(6) no
C(5) H(C52) .99(6) no
C(5) H(C53) 1.00(6) no
C(1') H(C1') .94(3) no
C(2') H(C2') .94(3) no
B(4') H(B4') 1.06(3) no
B(5') H(B5') 1.09(3) no
B(6') H(B6') 1.12(3) no
B(7') H(B7') 1.04(3) no
B(9') H(B9') 1.07(3) no
B(10') H(B10') 1.10(3) no
B(11') H(B11') 1.00(4) no
B(12') H(B12') 1.09(3) no
