Nickel(ii) di-aqua complex containing a water cluster: synthesis, X-ray structure and catecholase activity
Shit, Madhusudan; Maity, Suvendu; Bera, Sachinath; Mudi, Prafullya Kumar; Biswas, Bhaskar; Weyhermüller, Thomas; Ghosh, Prasanta; New Journal of Chemistry 45 (2021) 2221–2227; doi:10.1039/D0NJ05238H

data_7060225
_publ_section_title
;
 Nickel(ii) di-aqua complex containing a water cluster: synthesis, X-ray
 structure and catecholase activity
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2221
_journal_page_last               2227
_journal_paper_doi               10.1039/D0NJ05238H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C15 H15 N Ni O6, 1.75(H2 O)'
_chemical_formula_sum            'C15 H18.5 N Ni O7.75'
_chemical_formula_weight         395.52
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                7278
_audit_creation_date             2011-03-09
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-24 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                81.497(9)
_cell_angle_beta                 89.659(8)
_cell_angle_gamma                89.249(9)
_cell_formula_units_Z            8
_cell_length_a                   12.343(2)
_cell_length_b                   14.617(3)
_cell_length_c                   18.348(3)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.1558
_cell_measurement_theta_min      2.4349
_cell_volume                     3273.6(10)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74139
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.924
_diffrn_reflns_theta_max         66.924
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.88345
_exptl_absorpt_correction_T_min  0.67295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0209P)^2^+18.3522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9918
_reflns_number_total             11191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05238h2.cif
_cod_data_source_block           7278new
_cod_depositor_comments          'Adding full bibliography for 7060225.cif.'
_cod_original_formula_sum        'C15 H18.50 N Ni O7.75'
_cod_database_code               7060225
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              58407