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_7719199
_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            'C68 H74 N8 Ni4 O18'
_chemical_formula_weight         1526.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90.112(4)
_cell_angle_gamma                90
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_cell_length_b                   20.8017(11)
_cell_length_c                   23.2854(11)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.1240
_cell_volume                     7626.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62489
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         16402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10560
_reflns_number_total             16402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00811e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7719198--7719200.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719199
_shelx_shelxl_version_number     2018/3
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