#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341499.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_4341499
loop_
_publ_author_name
'Li, Gang'
'Estes, Deven P.'
'Norton, Jack R.'
'Ruccolo, Serge'
'Sattler, Aaron'
'Sattler, Wesley'
_publ_section_title
;
 Dihydrogen activation by cobaloximes with various axial ligands.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10743
_journal_page_last               10747
_journal_paper_doi               10.1021/ic501975r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H18 B2 Co F4 N6 O4'
_chemical_formula_weight         466.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.822(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5877(19)
_cell_length_b                   11.747(3)
_cell_length_c                   9.730(2)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.61
_cell_volume                     890.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14370
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0269
_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)+(0.0382P)²+0.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2459
_reflns_number_total             2830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501975r_si_002.cif
_cod_data_source_block           devs10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        890.9(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4341499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co Co 0.0000 0.0000 0.0000 0.01409(7) Uani 1 2 d S
F1 F -0.32121(11) 0.17077(7) -0.43676(9) 0.02556(17) Uani 1 1 d .
F2 F -0.38746(10) 0.12978(7) -0.23705(10) 0.02552(17) Uani 1 1 d .
O1 O -0.11279(11) 0.19323(8) -0.19984(10) 0.01863(17) Uani 1 1 d .
O2 O 0.23185(13) -0.00136(7) 0.31658(10) 0.01915(18) Uani 1 1 d .
N1 N -0.02125(13) 0.15415(8) -0.05609(12) 0.01524(18) Uani 1 1 d .
N2 N 0.15393(13) 0.06061(9) 0.18630(11) 0.01564(19) Uani 1 1 d .
N3 N -0.20336(15) 0.02247(9) 0.08803(13) 0.0209(2) Uani 1 1 d .
C1 C 0.06917(18) 0.35207(10) 0.02760(16) 0.0214(2) Uani 1 1 d .
H1A H 0.0070 0.3709 -0.0800 0.032 Uiso 1 1 calc R
H1B H 0.1876 0.3795 0.0645 0.032 Uiso 1 1 calc R
H1C H 0.0127 0.3885 0.0851 0.032 Uiso 1 1 calc R
C2 C 0.06947(15) 0.22633(10) 0.04752(13) 0.0159(2) Uani 1 1 d .
C3 C 0.17500(15) 0.17014(10) 0.19321(14) 0.0160(2) Uani 1 1 d .
C4 C 0.29358(16) 0.23488(11) 0.32733(14) 0.0198(2) Uani 1 1 d .
H4A H 0.3500 0.1825 0.4123 0.030 Uiso 1 1 calc R
H4B H 0.2286 0.2919 0.3552 0.030 Uiso 1 1 calc R
H4C H 0.3804 0.2730 0.3031 0.030 Uiso 1 1 calc R
C5 C -0.29203(16) 0.05468(10) 0.13977(14) 0.0189(2) Uani 1 1 d .
C6 C -0.40689(18) 0.09405(12) 0.20546(18) 0.0263(3) Uani 1 1 d .
H6A H -0.4820 0.1538 0.1413 0.039 Uiso 1 1 calc R
H6B H -0.3391 0.1246 0.3070 0.039 Uiso 1 1 calc R
H6C H -0.4767 0.0302 0.2123 0.039 Uiso 1 1 calc R
B B -0.26527(18) 0.12304(12) -0.29506(16) 0.0188(2) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.01604(11) 0.01060(11) 0.01480(11) -0.00033(7) 0.00567(8) -0.00040(7)
F1 0.0288(4) 0.0220(4) 0.0197(4) 0.0048(3) 0.0041(3) 0.0031(3)
F2 0.0230(4) 0.0212(4) 0.0368(4) -0.0004(3) 0.0168(3) 0.0010(3)
O1 0.0210(4) 0.0162(4) 0.0163(4) 0.0035(3) 0.0055(3) 0.0000(3)
O2 0.0231(4) 0.0157(4) 0.0152(4) 0.0010(3) 0.0046(3) 0.0033(3)
N1 0.0163(4) 0.0139(4) 0.0162(4) 0.0016(3) 0.0074(4) 0.0012(3)
N2 0.0159(4) 0.0150(4) 0.0163(4) 0.0004(3) 0.0071(4) 0.0014(3)
N3 0.0223(5) 0.0183(5) 0.0233(5) -0.0006(4) 0.0108(4) -0.0006(4)
C1 0.0273(6) 0.0127(5) 0.0262(6) -0.0006(4) 0.0131(5) -0.0019(4)
C2 0.0169(5) 0.0134(5) 0.0198(5) -0.0004(4) 0.0100(4) -0.0003(4)
C3 0.0158(5) 0.0156(5) 0.0183(5) -0.0019(4) 0.0087(4) -0.0007(4)
C4 0.0188(5) 0.0185(5) 0.0217(6) -0.0053(4) 0.0081(4) -0.0033(4)
C5 0.0198(5) 0.0161(5) 0.0205(5) -0.0003(4) 0.0082(4) -0.0022(4)
C6 0.0266(6) 0.0234(6) 0.0363(7) -0.0054(5) 0.0205(6) -0.0031(5)
B 0.0186(6) 0.0170(6) 0.0193(6) 0.0011(5) 0.0066(5) 0.0017(5)
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'
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'
O O 0.0106 0.0060 '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
N1 Co N1 180.0 3 .
N1 Co N2 98.16(4) 3 .
N1 Co N2 81.84(4) . .
N1 Co N2 81.84(4) 3 3
N1 Co N2 98.16(4) . 3
N2 Co N2 180.0 . 3
N1 Co N3 89.93(4) 3 .
N1 Co N3 90.07(4) . .
N2 Co N3 86.15(5) . .
N2 Co N3 93.85(5) 3 .
N1 Co N3 90.07(4) 3 3
N1 Co N3 89.93(4) . 3
N2 Co N3 93.85(5) . 3
N2 Co N3 86.15(5) 3 3
N3 Co N3 180.00(2) . 3
N1 O1 B 115.31(9) . .
N2 O2 B 115.37(9) . 3
C2 N1 O1 118.44(10) . .
C2 N1 Co 116.81(8) . .
O1 N1 Co 124.49(8) . .
C3 N2 O2 118.45(10) . .
C3 N2 Co 116.90(8) . .
O2 N2 Co 124.38(8) . .
C5 N3 Co 166.45(10) . .
N1 C2 C3 112.30(10) . .
N1 C2 C1 125.41(11) . .
C3 C2 C1 122.28(11) . .
N2 C3 C2 112.15(10) . .
N2 C3 C4 125.67(11) . .
C2 C3 C4 122.15(11) . .
N3 C5 C6 179.04(13) . .
F1 B F2 112.30(11) . .
F1 B O2 104.90(10) . 3
F2 B O2 109.59(10) . 3
F1 B O1 104.07(10) . .
F2 B O1 109.38(11) . .
O2 B O1 116.48(10) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N1 1.8779(11) 3
Co N1 1.8779(11) .
Co N2 1.8784(10) .
Co N2 1.8784(10) 3
Co N3 2.2603(12) .
Co N3 2.2603(12) 3
F1 B 1.3747(16) .
F2 B 1.3868(16) .
O1 N1 1.3645(13) .
O1 B 1.4948(17) .
O2 N2 1.3683(13) .
O2 B 1.4900(16) 3
N1 C2 1.2973(15) .
N2 C3 1.2971(16) .
N3 C5 1.1394(17) .
C1 C2 1.4897(17) .
C2 C3 1.4791(17) .
C3 C4 1.4841(17) .
C5 C6 1.4576(18) .
B O2 1.4900(16) 3
