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_7060546
_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            'C39 H63 Cl2 N6 Ni2 O16.5'
_chemical_formula_weight         1068.27
_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
_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                63.296(3)
_cell_angle_beta                 72.834(3)
_cell_angle_gamma                77.698(3)
_cell_formula_units_Z            2
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_cell_length_b                   14.2244(13)
_cell_length_c                   15.4895(15)
_cell_measurement_reflns_used    504
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.97
_cell_volume                     2402.7(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.990
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  07454
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_description       Block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
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_refine_diff_density_max         0.538
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9821
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0301P)^2^+1.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8027
_reflns_number_total             9821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00708d2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
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The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7060546--7060548.cif.
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_cod_original_formula_sum        'C39 H63 Cl2 N6 Ni2 O16.50'
_cod_database_code               7060546
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              98098