Synthesis, crystal structure and magnetic properties of octanuclear Ni4Ln4 complexes constructed using a Schiff base ligand and di-2-pyridyl ketone
Zhu, Yu-Jie; Wang, Hui-Sheng; Chen, Yuxiang; Zhou, Pengfei; Wu, Yanfang; Zhang, Yi-Quan; New Journal of Chemistry 48 (2024) 3438–3446; doi:10.1039/D3NJ05343A

data_7062957
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of octanuclear
 Ni4Ln4 complexes constructed using a Schiff base ligand and di-2-pyridyl
 ketone
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3438
_journal_page_last               3446
_journal_paper_doi               10.1039/D3NJ05343A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C116 H100 N20 Ni4 O32 Y4, 10CH2OH, 11H2O'
_chemical_formula_sum            'C126 H162 N20 Ni4 O53 Y4'
_chemical_formula_weight         3395.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.1240(17)
_cell_length_b                   19.4411(7)
_cell_length_c                   15.7458(7)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.62
_cell_volume                     14536.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             7000
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.947
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8670
_reflns_number_total             12772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05343a2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7062956--7062958.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062957
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44199
_shelx_hkl_checksum              50361
_shelx_fab_checksum              33782