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_7062958
_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 Dy0.09 N20 Ni4 O32 Y3.91, 10CH3OH, 12H2O'
_chemical_formula_sum            'C126 H164 Dy0.09 N20 Ni4 O54 Y3.91'
_chemical_formula_weight         3419.77
_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                 99.2650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.0558(15)
_cell_length_b                   19.4125(6)
_cell_length_c                   15.7368(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.62
_cell_volume                     14489.1(7)
_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      172(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.554
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             7050
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0980P)^2^+62.0172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8848
_reflns_number_total             12708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05343a2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7062956--7062958.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062958
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86637
_shelx_hkl_checksum              34092
_shelx_fab_checksum              64199