Ni<sup>II</sup>-Ln<sup>III</sup> complexes with o-vanillin as the main ligand: syntheses, structures, magnetic and magnetocaloric properties.
Costes, Jean-Pierre; Dahan, Françoise; Vendier, Laure; Shova, Sergiu; Lorusso, Giulia; Evangelisti, Marco; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1106–1116; doi:10.1039/c7dt04293k

data_7045022
_publ_section_title
;
 Ni<sup>II</sup>-Ln<sup>III</sup> complexes with o-vanillin as the main
 ligand: syntheses, structures, magnetic and magnetocaloric properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1106
_journal_page_last               1116
_journal_paper_doi               10.1039/c7dt04293k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H30 N3 Ni O17 Tb'
_chemical_formula_weight         826.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-24 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5216(19)
_cell_length_b                   16.757(3)
_cell_length_c                   19.565(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3116.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25121
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                5037
_reflns_number_total             7149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04293k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7045020--7045025.cif.'
_cod_original_cell_volume        3116.3(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7045022