The synthesis, characterization and catecholase activity of dinuclear cobalt(ii/iii) complexes of an O-donor rich Schiff base ligand
Dey, Suman Kr; Mukherjee, Arindam; New J. Chem. 38 (2014) 4985–; doi:10.1039/C4NJ00715H

data_7054377
_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         'C40 H61 Co2 N2 O10, 2(C H4 O), H2 O'
_chemical_formula_sum            'C42 H71 Co2 N2 O13'
_chemical_formula_weight         929.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-30
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                85.602(4)
_cell_angle_beta                 76.259(5)
_cell_angle_gamma                86.473(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6122(6)
_cell_length_b                   10.7435(5)
_cell_length_c                   20.9793(13)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      24.9630
_cell_measurement_theta_min      1.9750
_cell_volume                     2314.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details
;
  1 omega  -15.00  109.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000    0.0000 124

  2 omega  -15.00  110.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  120.0000 125

  3 omega  -15.00  110.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000 -120.0000 125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0373077000
_diffrn_orient_matrix_UB_12      0.0226598000
_diffrn_orient_matrix_UB_13      0.0202049000
_diffrn_orient_matrix_UB_21      -0.0564371000
_diffrn_orient_matrix_UB_22      0.0043708000
_diffrn_orient_matrix_UB_23      0.0259647000
_diffrn_orient_matrix_UB_31      0.0129202000
_diffrn_orient_matrix_UB_32      -0.0621356000
_diffrn_orient_matrix_UB_33      0.0115766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11554
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0929
_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/[\s^2^(Fo^2^)+(0.0458P)^2^+25.0016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                6641
_reflns_number_total             8137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00715h3.cif
_cod_data_source_block           am_skd_complex2
_cod_depositor_comments
'Adding full bibliography for 7054376--7054378.cif.'
_cod_database_code               7054377
_chemical_oxdiff_formula         C42H68Co2N2O13
_reflns_odcompleteness_completeness 85.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32