Chelate ligand-driven structural diversity and modeling studies on the phenoxazinone synthase-like activity of cobalt(iii) complexes
Malik, Suvamoy; Jana, Narayan Ch.; Saren, Shibnath; Saha, Amrita; New Journal of Chemistry 50 (2026) 5669–5678; doi:10.1039/D5NJ05015D

data_7064335
_publ_section_title
;
 Chelate ligand-driven structural diversity and modeling studies on the
 phenoxazinone synthase-like activity of cobalt(iii) complexes
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5669
_journal_page_last               5678
_journal_paper_doi               10.1039/D5NJ05015D
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C25 H28 Co N3 O5 S'
_chemical_formula_sum            'C25 H28 Co N3 O5 S'
_chemical_formula_weight         541.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-12-19 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.188(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0785(5)
_cell_length_b                   14.3615(5)
_cell_length_c                   14.9258(6)
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5760
_cell_measurement_theta_min      3.7140
_cell_volume                     2520.83(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -60.00  10.00   0.50   22.16    --    3.35 -51.00 -58.00  140
  2  \w     -2.00  51.00   0.50   22.16    --   -4.60  51.00  87.00  106
  3  \w      3.00  48.00   0.50   22.16    --    3.35  57.00-150.00   90
  4  \w    -13.00  28.00   0.50   22.16    --    3.35 -99.00-120.00   82
  5  \w    -28.00  17.00   0.50   22.16    --   -4.60  77.00 120.00   90
  6  \w    -22.00   4.00   0.50   22.16    --   -4.60  77.00  30.00   52
  7  \w    -25.00  20.00   0.50   22.16    --   -4.60  77.00  90.00   90
  8  \w    -28.00  -2.00   0.50   22.16    --   -4.60  77.00-150.00   52
  9  \w    -15.00  17.00   0.50   22.16    --   -4.60 -99.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20672
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         3.451
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1041
_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^)+38.2060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3913
_reflns_number_total             6057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj05015d2.cif
_cod_data_source_block           ss-02a_100k_auto
_cod_depositor_comments
'Adding full bibliography for 7064334--7064335.cif.'
_cod_original_cell_volume        2520.83(18)
_cod_database_code               7064335
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         ' C H N O S Co'
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Co1-H35A \\sim Co1-H35B
 with sigma of 0.02
3.a Free rotating group:
 O35(H35A,H35B)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C26(H26A,H26B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C11(H11), C22(H22), C6(H6), C20(H20), C8(H8), C27(H27), C33(H33)
3.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C28(H28A,H28B)
3.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              18782
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.494