A mononuclear cobalt(iii) complex and its catecholase activity
Mitra, Merry; Raghavaiah, Pallepogu; Ghosh, Rajarshi; New J. Chem. 39 (2015) 200–; doi:10.1039/C4NJ01587H

data_7054459
_publ_section_title
;
 A mononuclear cobalt(iii) complex and its catecholase activity
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              200
_journal_paper_doi               10.1039/C4NJ01587H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C22 H27 Co N2 O9'
_chemical_formula_weight         522.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 100.678(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.959(5)
_cell_length_b                   11.194(3)
_cell_length_c                   13.281(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2331.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23447
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.7638
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+1.4732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                3741
_reflns_number_total             4563
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj01587h2.cif
_cod_data_source_block           epr251-r
_cod_depositor_comments          'Adding full bibliography for 7054459.cif.'
_cod_original_cell_volume        2331.4(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054459