Influence of the first and second coordination spheres on the diverse phenoxazinone synthase activity of cobalt complexes derived from a tetradentate Schiff base ligand
Panja, Anangamohan; Jana, Narayan Ch.; Brandão, Paula; New J. Chem. 41 (2017) 9784–9795; doi:10.1039/C7NJ02015E

data_7056511
_publ_section_title
;
 Influence of the first and second coordination spheres on the diverse
 phenoxazinone synthase activity of cobalt complexes derived from a
 tetradentate Schiff base ligand
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9784
_journal_page_last               9795
_journal_paper_doi               10.1039/C7NJ02015E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C36 H54 Co2 N10 O5 S4'
_chemical_formula_weight         952.99
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-09 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                85.118(2)
_cell_angle_beta                 83.482(2)
_cell_angle_gamma                89.535(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9958(4)
_cell_length_b                   10.1437(5)
_cell_length_c                   13.4435(7)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.90
_cell_volume                     1079.38(9)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       Block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.5757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             5801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02015e2.cif
_cod_data_source_block           complex-2
_cod_database_code               7056511
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              85676