Exploring solvent dependent catecholase activity in transition metal complexes: an experimental and theoretical approach
I., Mantasha; Shahid, M.; Kumar, Manjeet; Ansari, Azaj; Akhtar, Muhammad Nadeem; AlDamen, Murad A.; Song, You; Ahmad, Musheer; Khan, Ishaat M.; New Journal of Chemistry 44 (2020) 1371–1388; doi:10.1039/C9NJ04374H

data_7059076
_publ_section_title
;
 Exploring solvent dependent catecholase activity in transition metal
 complexes: an experimental and theoretical approach
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1371
_journal_page_last               1388
_journal_paper_doi               10.1039/C9NJ04374H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C14 H14 N4 Ni O2 S2'
_chemical_formula_weight         393.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-09 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0162(6)
_cell_length_b                   8.1198(4)
_cell_length_c                   14.9569(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1652.82(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19143
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    1.439
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             808
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.132
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_refine_ls_R_factor_gt           0.0281
_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^)+(0.0153P)^2^+1.5055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2522
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04374h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059074--7059077.cif.

 Adding full bibliography for 7059074--7059077.cif.
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7059076
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              27422