A novel triple aqua-, phenoxo- and carboxylato-bridged dinickel(ii) complex, its magnetic properties, and comparative biomimetic catalytic studies with analogous dinickel(ii) complexes
Jana, Narayan Ch.; Jagličić, Zvonko; Brandão, Paula; Adak, Sarmistha; Saha, Amrita; Panja, Anangamohan; New Journal of Chemistry 45 (2021) 7602–7613; doi:10.1039/D1NJ00708D

data_7060548
_publ_section_title
;
 A novel triple aqua-, phenoxo- and carboxylato-bridged dinickel(ii)
 complex, its magnetic properties, and comparative biomimetic catalytic
 studies with analogous dinickel(ii) complexes
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7602
_journal_page_last               7613
_journal_paper_doi               10.1039/D1NJ00708D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C25 H46 Cl2 N6 Ni2 O10'
_chemical_formula_weight         779.00
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.764(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.9392(6)
_cell_length_c                   19.5105(10)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.87
_cell_volume                     3325.9(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0287P)^2^+2.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7329
_reflns_number_total             8997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00708d2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7060546--7060548.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060548
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              49426