C<sub>2</sub>O<sub>4</sub><sup>2-</sup>-templated [Ln<sub>2</sub>Ni] heterometallic compounds for enhanced magnetocaloric effects at low fields.
Wang, Qin; Xu, Lingxi; Wang, Jilei; Yu, Yating; Bai, Xu; Jiang, Chutian; Chen, Qiaoling; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2930–2936; doi:10.1039/d4dt03056g

data_7718262
_publ_section_title
;
 C<sub>2</sub>O<sub>4</sub><sup>2-</sup>-templated [Ln<sub>2</sub>Ni]
 heterometallic compounds for enhanced magnetocaloric effects at low
 fields.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2930
_journal_page_last               2936
_journal_paper_doi               10.1039/d4dt03056g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C14 H18 N2 Ni O19 Tb2'
_chemical_formula_weight         894.85
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                76.153(4)
_cell_angle_beta                 85.753(5)
_cell_angle_gamma                72.761(5)
_cell_formula_units_Z            2
_cell_length_a                   7.244(3)
_cell_length_b                   10.163(4)
_cell_length_c                   16.965(7)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.186
_cell_measurement_theta_min      2.2265
_cell_volume                     1158.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9068
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.346
_diffrn_reflns_theta_min         1.236
_exptl_absorpt_coefficient_mu    6.941
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_description       blocky-shaped
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     753
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0338P)^2^+4.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4027
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03056g2.cif
_cod_data_source_block           Tb2Ni
_cod_original_cell_volume        1158.3(8)
_cod_database_code               7718262
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.403
_shelx_estimated_absorpt_t_max   0.490
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_shelx_res_checksum              88949