Coordination clusters with a [Ni<sub>4</sub>O<sub>4</sub>] core as catalysts for α-alkylation of ketones with benzyl alcohols.
Kajal, ?; Kumar, Manish; Nayek, Hari Pada; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13326–13336; doi:10.1039/d5dt00811e

data_7719198
_publ_section_title
;
 Coordination clusters with a [Ni<sub>4</sub>O<sub>4</sub>] core as
 catalysts for &#x3b1;-alkylation of ketones with benzyl alcohols.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13326
_journal_page_last               13336
_journal_paper_doi               10.1039/d5dt00811e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C58 H72 N8 Ni4 O19'
_chemical_formula_weight         1420.07
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.961(4)
_cell_angle_beta                 110.604(5)
_cell_angle_gamma                104.385(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7466(7)
_cell_length_b                   15.1921(8)
_cell_length_c                   18.7516(10)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8560
_cell_measurement_theta_min      2.5830
_cell_volume                     3357.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Mercury 2023.2.0'
_computing_publication_material  'Mercury 2023.2.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25429
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7778
_reflns_number_total             11469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00811e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719198--7719200.cif.'
_cod_original_cell_volume        3357.9(3)
_cod_database_code               7719198
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38998
_shelx_hkl_checksum              28690