Weakly antiferromagnetic vanillin and acetate bridged dinuclear Ni(ii) compound exhibiting catecholase-like activity and biological properties
Vernekar, Beena K.; Harmalkar, Nikita N.; Gaonkar, Sanket K.; Sannigrahi, Jhuma; Dhuri, Sunder N.; New Journal of Chemistry 48 (2024) 3472–3482; doi:10.1039/D3NJ04662A

data_7063072
_publ_section_title
;
 Weakly antiferromagnetic vanillin and acetate bridged dinuclear Ni(ii)
 compound exhibiting catecholase-like activity and biological properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3472
_journal_page_last               3482
_journal_paper_doi               10.1039/D3NJ04662A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C21 H21 N3 Ni2 O9 S3, 5(H2 O)'
_chemical_formula_sum            'C21 H31 N3 Ni2 O14 S3'
_chemical_formula_weight         763.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     mixed
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-29 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.458(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6374(14)
_cell_length_b                   22.981(3)
_cell_length_c                   14.4274(17)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.76
_cell_volume                     3382.4(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version2016/2 (Krause, et. al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6475
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0556P)^2^+3.6231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6421
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04662a2.cif
_cod_data_source_block           nvscn_0m
_cod_database_code               7063072
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.001
 O3-H3
 0.85 with sigma of 0.001
3.a Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C13(H13), C16(H16), C18(H18), C19(H19), C21(H21)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              13093
_shelx_hkl_checksum              74856
_olex2_submission_special_instructions 'No special instructions were received'