Impact of ligand steric hindrance on the phenoxazinone synthase-like reactivity and antibacterial activity of cobalt(iii) complexes of N2O donor ligands
Vidya, Kannan Sree; Yamuna, Ganesh; Bhuvanesh, Nattamai; Ghosh, Ayyan; Dasgupta, Sreeja; Mandal, Sukanta; Vasanthkumar, Rajkumar; Gurusaravanan, Packiaraj; Sundaravel, Karuppasamy; New Journal of Chemistry 49 (2025) 8576–8593; doi:10.1039/D5NJ00515A

data_7063879
_publ_section_title
;
 Impact of ligand steric hindrance on the phenoxazinone synthase-like
 reactivity and antibacterial activity of cobalt(iii) complexes of N2O
 donor ligands
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8576
_journal_page_last               8593
_journal_paper_doi               10.1039/D5NJ00515A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C20 H32 Co2 N6 O9, N O3, 2(H2 O)'
_chemical_formula_sum            'C20 H36 Co2 N7 O14'
_chemical_formula_weight         716.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-02-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                85.111(8)
_cell_angle_beta                 87.555(6)
_cell_angle_gamma                69.989(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2636(12)
_cell_length_b                   9.3983(19)
_cell_length_c                   17.871(3)
_cell_measurement_reflns_used    11291
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.312
_cell_measurement_theta_min      2.313
_cell_volume                     1456.5(4)
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45212
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.312
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0472P)^2^+2.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8689
_reflns_number_total             11291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00515a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7063879
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              23127
_shelx_hkl_checksum              97900