Role of solvent in the phosphatase activity of a dinuclear nickel(ii) complex of a Schiff base ligand: mechanistic interpretation by DFT studies
Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Giri, Sanjib; Chattopadhyay, Shyamal Kumar; Zhao, Cunyuan; Das, Debasis; New J. Chem. 40 (2016) 7388–; doi:10.1039/C6NJ01043A

data_7055636
_publ_section_title
;
 Role of solvent in the phosphatase activity of a dinuclear nickel(ii)
 complex of a Schiff base ligand: mechanistic interpretation by DFT
 studies
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7388
_journal_paper_doi               10.1039/C6NJ01043A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C31.50 H30 Cl2 N5 Ni2 O5 S, 2.25(H2 O)'
_chemical_formula_sum            'C31.5 H34.5 Cl2 N5 Ni2 O7.25 S'
_chemical_formula_weight         819.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-14 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.291(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.463(2)
_cell_length_b                   13.6212(18)
_cell_length_c                   15.5388(18)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.9
_cell_volume                     3904.7(8)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18366
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                3025
_reflns_number_total             6098
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6nj01043a2.cif
_cod_data_source_block           dd450
_cod_depositor_comments
;Adding full bibliography for 7055636.cif.

The following automatic conversions were performed:

data name '_exptl_absorpt_process_detail' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3904.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31.50 H34.50 Cl2 N5 Ni2 O7.25 S'
_cod_database_code               7055636