#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054376.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_7054376
loop_
_publ_author_name
'Dey, Suman Kr'
'Mukherjee, Arindam'
_publ_section_title
;
 The synthesis, characterization and catecholase activity of dinuclear
 cobalt(ii/iii) complexes of an O-donor rich Schiff base ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4985
_journal_paper_doi               10.1039/C4NJ00715H
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C42 H62 Co2 N2 O12, C H4 O'
_chemical_formula_sum            'C43 H66 Co2 N2 O13'
_chemical_formula_weight         936.84
_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                92.956(10)
_cell_angle_beta                 95.117(11)
_cell_angle_gamma                108.356(11)
_cell_formula_units_Z            1
_cell_length_a                   9.387(5)
_cell_length_b                   10.408(6)
_cell_length_c                   12.422(7)
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.30
_cell_volume                     1143.2(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16313
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS,Sheldrick,Bruker,2001)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0598
_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)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                3097
_reflns_number_total             4498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00715h3.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7054376--7054378.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054376
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
Co1 Co 0.44884(6) 0.11209(6) 0.47516(5) 0.0143(2) Uani 1 1 d .
O1 O 0.4439(3) -0.0580(3) 0.4062(2) 0.0151(6) Uani 1 1 d .
O2 O 0.2623(3) 0.0377(3) 0.5404(2) 0.0172(7) Uani 1 1 d .
O3 O 0.9961(4) 0.3575(3) 0.6095(3) 0.0271(8) Uani 1 1 d .
H3 H 1.0601 0.3262 0.5893 0.041 Uiso 1 1 calc R
O4 O 0.3409(3) 0.1532(3) 0.3562(2) 0.0163(6) Uani 1 1 d .
O5 O 0.4714(3) 0.2860(3) 0.5529(2) 0.0173(7) Uani 1 1 d .
O6 O 0.2279(3) 0.2652(3) 0.5640(3) 0.0238(7) Uani 1 1 d .
N1 N 0.6390(4) 0.1867(3) 0.4279(3) 0.0146(8) Uani 1 1 d .
C1 C 0.3007(4) -0.1586(4) 0.3837(3) 0.0152(9) Uani 1 1 d .
H1A H 0.3108 -0.2384 0.3456 0.018 Uiso 1 1 calc R
H1B H 0.2344 -0.1244 0.3373 0.018 Uiso 1 1 calc R
C2 C 0.7687(5) 0.1974(4) 0.5099(3) 0.0161(9) Uani 1 1 d .
C3 C 0.1535(4) -0.0940(4) 0.5235(4) 0.0152(9) Uani 1 1 d .
H3A H 0.0747 -0.0951 0.4671 0.018 Uiso 1 1 calc R
H3B H 0.1074 -0.1180 0.5897 0.018 Uiso 1 1 calc R
C4 C 0.8807(5) 0.3407(4) 0.5226(4) 0.0204(10) Uani 1 1 d .
H4A H 0.9264 0.3601 0.4557 0.024 Uiso 1 1 calc R
H4B H 0.8274 0.4051 0.5358 0.024 Uiso 1 1 calc R
C5 C 0.6577(5) 0.2099(4) 0.3281(3) 0.0164(9) Uani 1 1 d .
H5 H 0.7563 0.2345 0.3102 0.020 Uiso 1 1 calc R
C6 C 0.5414(5) 0.2014(4) 0.2419(3) 0.0183(10) Uani 1 1 d .
C7 C 0.5857(5) 0.2222(4) 0.1360(4) 0.0213(10) Uani 1 1 d .
H7 H 0.6866 0.2382 0.1259 0.026 Uiso 1 1 calc R
C8 C 0.4855(5) 0.2195(5) 0.0485(4) 0.0238(10) Uani 1 1 d .
C9 C 0.3383(5) 0.2084(5) 0.0709(4) 0.0250(11) Uani 1 1 d .
H9 H 0.2701 0.2137 0.0136 0.030 Uiso 1 1 calc R
C10 C 0.2869(5) 0.1901(4) 0.1725(4) 0.0202(10) Uani 1 1 d .
C11 C 0.1256(5) 0.1821(5) 0.1907(4) 0.0247(11) Uani 1 1 d .
C12 C 0.1294(5) 0.2961(5) 0.2748(4) 0.0298(12) Uani 1 1 d .
H12A H 0.1762 0.2827 0.3434 0.045 Uiso 1 1 calc R
H12B H 0.0282 0.2951 0.2823 0.045 Uiso 1 1 calc R
H12C H 0.1862 0.3820 0.2516 0.045 Uiso 1 1 calc R
C13 C 0.0346(6) 0.2003(6) 0.0858(4) 0.0427(15) Uani 1 1 d .
H13A H 0.0801 0.2895 0.0631 0.064 Uiso 1 1 calc R
H13B H -0.0674 0.1894 0.0994 0.064 Uiso 1 1 calc R
H13C H 0.0347 0.1334 0.0297 0.064 Uiso 1 1 calc R
C14 C 0.0397(5) 0.0408(5) 0.2277(4) 0.0303(12) Uani 1 1 d .
H14A H 0.0421 -0.0292 0.1751 0.046 Uiso 1 1 calc R
H14B H -0.0632 0.0348 0.2343 0.046 Uiso 1 1 calc R
H14C H 0.0872 0.0293 0.2966 0.046 Uiso 1 1 calc R
C15 C 0.3907(5) 0.1800(4) 0.2607(3) 0.0169(9) Uani 1 1 d .
C16 C 0.5288(6) 0.2337(5) -0.0684(4) 0.0288(11) Uani 1 1 d .
C17 C 0.6643(7) 0.1849(8) -0.0809(4) 0.0542(19) Uani 1 1 d .
H17A H 0.6796 0.1790 -0.1562 0.081 Uiso 1 1 calc R
H17B H 0.6457 0.0970 -0.0539 0.081 Uiso 1 1 calc R
H17C H 0.7529 0.2480 -0.0406 0.081 Uiso 1 1 calc R
C18 C 0.4022(7) 0.1456(7) -0.1497(4) 0.0474(16) Uani 1 1 d .
H18A H 0.3201 0.1822 -0.1540 0.071 Uiso 1 1 calc R
H18B H 0.3681 0.0551 -0.1273 0.071 Uiso 1 1 calc R
H18C H 0.4380 0.1436 -0.2196 0.071 Uiso 1 1 calc R
C19 C 0.5630(8) 0.3805(6) -0.0963(5) 0.0558(18) Uani 1 1 d .
H19A H 0.5818 0.3865 -0.1708 0.084 Uiso 1 1 calc R
H19B H 0.6505 0.4372 -0.0506 0.084 Uiso 1 1 calc R
H19C H 0.4782 0.4103 -0.0849 0.084 Uiso 1 1 calc R
C20 C 0.3665(5) 0.3311(4) 0.5788(3) 0.0187(10) Uani 1 1 d .
C21 C 0.4148(5) 0.4753(4) 0.6296(4) 0.0239(10) Uani 1 1 d .
H21A H 0.3937 0.5335 0.5773 0.036 Uiso 1 1 calc R
H21B H 0.5211 0.5050 0.6531 0.036 Uiso 1 1 calc R
H21C H 0.3602 0.4792 0.6909 0.036 Uiso 1 1 calc R
C22 C 0.9147(13) 0.5518(12) 0.1366(9) 0.048(3) Uani 0.50 1 d P
H22A H 0.8733 0.6241 0.1484 0.072 Uiso 0.50 1 calc PR
H22B H 0.8702 0.5016 0.0683 0.072 Uiso 0.50 1 calc PR
H22C H 1.0221 0.5891 0.1359 0.072 Uiso 0.50 1 calc PR
O7 O 0.8857(7) 0.4712(5) 0.2140(5) 0.0187(13) Uani 0.50 1 d P
H7A H 0.9094 0.5162 0.2728 0.028 Uiso 0.50 1 calc PR
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'
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
O4 Co1 N1 95.72(14) . .
O4 Co1 O1 93.27(12) . .
N1 Co1 O1 87.32(13) . .
O4 Co1 O1 176.37(13) . 2_656
N1 Co1 O1 85.10(13) . 2_656
O1 Co1 O1 83.23(13) . 2_656
O4 Co1 O2 90.02(13) . .
N1 Co1 O2 173.71(14) . .
O1 Co1 O2 94.95(12) . .
O1 Co1 O2 89.34(12) 2_656 .
O4 Co1 O5 91.36(13) . .
N1 Co1 O5 89.67(14) . .
O1 Co1 O5 174.70(12) . .
O1 Co1 O5 92.17(12) 2_656 .
O2 Co1 O5 87.61(12) . .
O4 Co1 Co1 134.96(10) . 2_656
N1 Co1 Co1 84.92(10) . 2_656
O1 Co1 Co1 41.69(8) . 2_656
O1 Co1 Co1 41.53(9) 2_656 2_656
O2 Co1 Co1 92.86(9) . 2_656
O5 Co1 Co1 133.65(9) . 2_656
C1 O1 Co1 116.7(2) . .
C1 O1 Co1 107.4(2) . 2_656
Co1 O1 Co1 96.77(13) . 2_656
C3 O2 Co1 129.7(3) . .
C4 O3 H3 109.5 . .
C15 O4 Co1 125.3(3) . .
C20 O5 Co1 127.3(3) . .
C5 N1 C2 121.6(4) . .
C5 N1 Co1 123.0(3) . .
C2 N1 Co1 114.8(3) . .
O1 C1 C2 110.2(3) . 2_656
O1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 2_656 .
O1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 2_656 .
H1A C1 H1B 108.1 . .
N1 C2 C4 110.9(3) . .
N1 C2 C3 109.7(3) . 2_656
C4 C2 C3 110.5(3) . 2_656
N1 C2 C1 105.6(3) . 2_656
C4 C2 C1 111.3(4) . 2_656
C3 C2 C1 108.8(3) 2_656 2_656
O2 C3 C2 109.2(3) . 2_656
O2 C3 H3A 109.8 . .
C2 C3 H3A 109.8 2_656 .
O2 C3 H3B 109.8 . .
C2 C3 H3B 109.8 2_656 .
H3A C3 H3B 108.3 . .
O3 C4 C2 111.8(3) . .
O3 C4 H4A 109.3 . .
C2 C4 H4A 109.3 . .
O3 C4 H4B 109.3 . .
C2 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
N1 C5 C6 126.5(4) . .
N1 C5 H5 116.7 . .
C6 C5 H5 116.7 . .
C15 C6 C7 120.4(4) . .
C15 C6 C5 122.2(4) . .
C7 C6 C5 117.4(4) . .
C8 C7 C6 122.4(4) . .
C8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C7 C8 C9 115.9(4) . .
C7 C8 C16 123.4(4) . .
C9 C8 C16 120.6(4) . .
C10 C9 C8 124.9(4) . .
C10 C9 H9 117.6 . .
C8 C9 H9 117.6 . .
C9 C10 C15 117.8(4) . .
C9 C10 C11 121.7(4) . .
C15 C10 C11 120.5(4) . .
C10 C11 C12 109.5(4) . .
C10 C11 C13 112.0(4) . .
C12 C11 C13 107.2(4) . .
C10 C11 C14 110.2(4) . .
C12 C11 C14 111.0(4) . .
C13 C11 C14 106.9(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O4 C15 C6 123.3(4) . .
O4 C15 C10 118.6(4) . .
C6 C15 C10 118.1(4) . .
C18 C16 C19 108.0(4) . .
C18 C16 C17 106.3(5) . .
C19 C16 C17 110.9(5) . .
C18 C16 C8 111.2(4) . .
C19 C16 C8 110.4(4) . .
C17 C16 C8 110.0(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O6 C20 O5 124.9(4) . .
O6 C20 C21 118.5(4) . .
O5 C20 C21 116.6(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O7 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 O7 H7A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.862(3) .
Co1 N1 1.869(4) .
Co1 O1 1.912(3) .
Co1 O1 1.918(3) 2_656
Co1 O2 1.945(3) .
Co1 O5 1.948(3) .
Co1 Co1 2.8640(16) 2_656
O1 C1 1.414(5) .
O1 Co1 1.918(3) 2_656
O2 C3 1.420(5) .
O3 C4 1.421(5) .
O3 H3 0.8200 .
O4 C15 1.324(5) .
O5 C20 1.275(5) .
O6 C20 1.257(5) .
N1 C5 1.293(5) .
N1 C2 1.488(5) .
C1 C2 1.542(6) 2_656
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C4 1.521(6) .
C2 C3 1.538(6) 2_656
C2 C1 1.542(6) 2_656
C3 C2 1.538(6) 2_656
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.437(6) .
C5 H5 0.9300 .
C6 C15 1.404(6) .
C6 C7 1.421(6) .
C7 C8 1.365(6) .
C7 H7 0.9300 .
C8 C9 1.403(7) .
C8 C16 1.545(6) .
C9 C10 1.392(6) .
C9 H9 0.9300 .
C10 C15 1.431(6) .
C10 C11 1.527(6) .
C11 C12 1.530(7) .
C11 C13 1.546(6) .
C11 C14 1.554(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 C18 1.509(8) .
C16 C19 1.524(7) .
C16 C17 1.528(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.510(6) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O7 1.299(11) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O7 H7A 0.8200 .
