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_7054378
_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         C40H63Co2N3O9,(C2H3N),4(OH2),Cl
_chemical_formula_sum            'C42 H74 Cl Co2 N4 O13'
_chemical_formula_weight         996.36
_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                 92.547(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.455(2)
_cell_length_b                   18.5888(18)
_cell_length_c                   11.7828(11)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.27
_cell_volume                     4913.4(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            77068
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS,Sheldrick,Bruker,2001)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0575
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                7865
_reflns_number_total             12155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00715h3.cif
_cod_data_source_block           co-dimer
_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/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_cell_volume        4913.3(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054378
_check_cif_alert_explanations
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PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O15 . 2.49 Ang.
Comment: O15 is disordered water molecule which is hydrogen bonded to Cl1.
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O10
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O11
Comment: O10 and O11 are solvent water molecules in the lattice for 
which the H atoms could not be located.
PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O10 .. 2.66 Ang.
Comment: O10 is a isolated oxygen (water molecule) which is in short 
contact with oxo-bridged O2 atom.
PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O13 .. 2.59 Ang.
Comment: O10 is isolated water molecule which is in short contact with 
disordered O13 oxygen.
PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O12 .. 2.62 Ang.
Comment: O10 is isolated water molecule which is in short contact with 
disordered O12 oxygen.
;