High phenoxazinone synthase activity of two mononuclear cis-dichloro cobalt(ii) complexes with a rigid pyridyl scaffold
Muley, Arabinda; Karumban, Kalai Selvan; Kumbhakar, Sadananda; Giri, Bishnubasu; Maji, Somnath; New Journal of Chemistry 46 (2022) 521–532; doi:10.1039/D1NJ03992J

data_7061125
_publ_section_title
;
 High phenoxazinone synthase activity of two mononuclear cis-dichloro
 cobalt(ii) complexes with a rigid pyridyl scaffold
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              521
_journal_page_last               532
_journal_paper_doi               10.1039/D1NJ03992J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C26 H22 Cl2 Co N10'
_chemical_formula_sum            'C26 H22 Cl2 Co N10'
_chemical_formula_weight         604.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2363(5)
_cell_length_b                   7.2361(2)
_cell_length_c                   19.5525(6)
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    273.0
_cell_measurement_theta_max      69.7970
_cell_measurement_theta_min      4.5220
_cell_volume                     2580.14(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5717
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.003
_diffrn_reflns_theta_min         4.523
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.474
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.275(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.341
_reflns_Friedel_fraction_full    0.374
_reflns_Friedel_fraction_max     0.358
_reflns_number_gt                3060
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03992j2.cif
_cod_data_source_block           exp_8906
_cod_depositor_comments
'Adding full bibliography for 7061124--7061125.cif.'
_cod_database_code               7061125
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.72472
 0.27528
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C17(H17), C10(H10), C4(H4), C16(H16), C26(H26), C1(H1),
 C15(H15), C23(H23), C11(H11), C3(H3), C2(H2), C25(H25), C13(H13), C24(H24)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              40483
_olex2_submission_special_instructions 'No special instructions were received'