#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:54:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178706 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/17/4081740.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_4081740
loop_
_publ_author_name
'Yang, Xiao-Juan'
'Fan, Xiaohui'
'Zhao, Yanxia'
'Wang, Xuting'
'Liu, Bin'
'Su, Ji-Hu'
'Dong, Qingsong'
'Xu, Maolin'
'Wu, Biao'
_publ_section_title
;
 Synthesis and Characterization of Cobalt Complexes with Radical Anionic
 α-Diimine Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6945
_journal_paper_doi               10.1021/om4003686
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C60 H88 Cl2 Co2 N4 O'
_chemical_formula_weight         1070.10
_chemical_name_systematic
; 
 ? 
;
_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                 124.579(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.597(4)
_cell_length_b                   18.718(5)
_cell_length_c                   11.669(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3164.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7533
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0664
_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)+(0.1244P)²+11.8362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                2566
_reflns_number_total             2856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4003686_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3164.8(13)
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               4081740
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 0.41013(4) 0.5000 0.35705(6) 0.0166(3) Uani 1 2 d S
Cl1 Cl 0.55950(12) 0.5000 0.42669(18) 0.0586(5) Uani 1 2 d S
O1 O 0.4980(10) 0.0000 0.3681(14) 0.188(5) Uani 1 2 d S
N1 N 0.32105(17) 0.43217(13) 0.2213(3) 0.0171(6) Uani 1 1 d .
C1 C 0.2593(2) 0.46167(17) 0.0997(3) 0.0191(7) Uani 1 1 d .
C2 C 0.1930(2) 0.41922(19) -0.0284(4) 0.0302(8) Uani 1 1 d .
H2A H 0.2123 0.4207 -0.0923 0.045 Uiso 1 1 calc R
H2B H 0.1310 0.4396 -0.0742 0.045 Uiso 1 1 calc R
H2C H 0.1923 0.3696 -0.0024 0.045 Uiso 1 1 calc R
C3 C 0.3159(2) 0.35809(16) 0.2463(3) 0.0191(7) Uani 1 1 d .
C4 C 0.2581(2) 0.33809(18) 0.2872(3) 0.0240(7) Uani 1 1 d .
C5 C 0.2567(3) 0.26678(19) 0.3187(4) 0.0323(8) Uani 1 1 d .
H5 H 0.2174 0.2521 0.3460 0.039 Uiso 1 1 calc R
C6 C 0.3113(3) 0.21686(19) 0.3110(4) 0.0344(9) Uani 1 1 d .
H6 H 0.3095 0.1683 0.3328 0.041 Uiso 1 1 calc R
C7 C 0.3683(3) 0.23754(19) 0.2719(4) 0.0312(8) Uani 1 1 d .
H7 H 0.4062 0.2029 0.2677 0.037 Uiso 1 1 calc R
C8 C 0.3717(2) 0.30828(18) 0.2381(3) 0.0240(7) Uani 1 1 d .
C9 C 0.1990(3) 0.39225(19) 0.3001(4) 0.0329(8) Uani 1 1 d .
H9 H 0.2173 0.4408 0.2882 0.039 Uiso 1 1 calc R
C10 C 0.2139(3) 0.3906(3) 0.4402(5) 0.0567(13) Uani 1 1 d .
H10A H 0.1818 0.4310 0.4482 0.085 Uiso 1 1 calc R
H10B H 0.2801 0.3939 0.5133 0.085 Uiso 1 1 calc R
H10C H 0.1896 0.3457 0.4506 0.085 Uiso 1 1 calc R
C11 C 0.0982(3) 0.3828(4) 0.1877(6) 0.077(2) Uani 1 1 d .
H11A H 0.0784 0.3351 0.1952 0.116 Uiso 1 1 calc R
H11B H 0.0881 0.3880 0.0964 0.116 Uiso 1 1 calc R
H11C H 0.0624 0.4191 0.1981 0.116 Uiso 1 1 calc R
C12 C 0.4344(3) 0.3292(2) 0.1938(4) 0.0330(8) Uani 1 1 d .
H12 H 0.4269 0.3816 0.1737 0.040 Uiso 1 1 calc R
C13 C 0.4077(3) 0.2901(3) 0.0614(5) 0.0506(12) Uani 1 1 d .
H13A H 0.4223 0.2392 0.0818 0.076 Uiso 1 1 calc R
H13B H 0.4423 0.3102 0.0263 0.076 Uiso 1 1 calc R
H13C H 0.3414 0.2959 -0.0090 0.076 Uiso 1 1 calc R
C14 C 0.5354(3) 0.3151(3) 0.3093(5) 0.0526(12) Uani 1 1 d .
H14A H 0.5512 0.3394 0.3945 0.079 Uiso 1 1 calc R
H14B H 0.5747 0.3333 0.2810 0.079 Uiso 1 1 calc R
H14C H 0.5453 0.2636 0.3265 0.079 Uiso 1 1 calc R
C15 C 0.4774(7) 0.0514(5) 0.4278(8) 0.109(3) 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'
N N 0.0061 0.0033 '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_1
_geom_angle_site_symmetry_3
N1 Co1 N1 81.79(15) 6_565 .
N1 Co1 Cl1 118.74(8) 6_565 5_666
N1 Co1 Cl1 118.74(8) . 5_666
N1 Co1 Cl1 121.86(8) 6_565 .
N1 Co1 Cl1 121.86(8) . .
Cl1 Co1 Cl1 96.21(7) 5_666 .
Co1 Cl1 Co1 83.79(7) 5_666 .
C15 O1 C15 90.8(14) . 6
C1 N1 C3 121.0(3) . .
C1 N1 Co1 113.2(2) . .
C3 N1 Co1 125.7(2) . .
N1 C1 C1 114.68(17) . 6_565
N1 C1 C2 123.3(3) . .
C1 C1 C2 122.00(19) 6_565 .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C3 C4 121.4(3) . .
C8 C3 N1 120.3(3) . .
C4 C3 N1 118.1(3) . .
C5 C4 C3 118.3(3) . .
C5 C4 C9 119.9(3) . .
C3 C4 C9 121.8(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 121.3(3) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C7 C8 C3 118.1(3) . .
C7 C8 C12 120.0(3) . .
C3 C8 C12 121.9(3) . .
C10 C9 C11 109.8(4) . .
C10 C9 C4 112.8(3) . .
C11 C9 C4 111.7(4) . .
C10 C9 H9 107.4 . .
C11 C9 H9 107.4 . .
C4 C9 H9 107.4 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 C13 111.0(3) . .
C8 C12 C14 111.3(3) . .
C13 C12 C14 110.4(3) . .
C8 C12 H12 108.0 . .
C13 C12 H12 108.0 . .
C14 C12 H12 108.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O1 C15 C15 119.1(9) . 2_656
O1 C15 C15 44.6(7) . 6
C15 C15 C15 89.998(2) 2_656 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.939(3) 6_565
Co1 N1 1.939(3) .
Co1 Cl1 2.264(2) 5_666
Co1 Cl1 2.268(2) .
Cl1 Co1 2.264(2) 5_666
O1 C15 1.352(12) .
O1 C15 1.352(12) 6
N1 C1 1.322(4) .
N1 C3 1.431(4) .
C1 C1 1.435(6) 6_565
C1 C2 1.499(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C8 1.396(5) .
C3 C4 1.398(5) .
C4 C5 1.389(5) .
C4 C9 1.520(5) .
C5 C6 1.380(6) .
C5 H5 0.9500 .
C6 C7 1.373(6) .
C6 H6 0.9500 .
C7 C8 1.392(5) .
C7 H7 0.9500 .
C8 C12 1.512(5) .
C9 C10 1.502(6) .
C9 C11 1.503(6) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.522(6) .
C12 C14 1.525(6) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C15 1.397(15) 2_656
C15 C15 1.925(18) 6
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 191 37 ' '
2 0.500 0.500 0.000 191 37 ' '
