Synthesis, characterization, magnetism and theoretical analysis of hetero-metallic [Ni<sub>2</sub>Ln<sub>2</sub>] partial di-cubane assemblies.
Bhanja, Avik; Herchel, Radovan; Moreno-Pineda, Eufemio; Khara, Anjan; Wernsdorfer, Wolfgang; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12517–12527; doi:10.1039/d1dt00510c

data_7707894
_publ_section_title
;
 Synthesis, characterization, magnetism and theoretical analysis of
 hetero-metallic [Ni<sub>2</sub>Ln<sub>2</sub>] partial di-cubane
 assemblies.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12517
_journal_page_last               12527
_journal_paper_doi               10.1039/d1dt00510c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C64 H68 N2 Ni2 O20 Tb2, (2CH3OH)'
_chemical_formula_sum            'C66 H76 N2 Ni2 O22 Tb2'
_chemical_formula_weight         1684.54
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                78.47(2)
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_cell_angle_gamma                89.62(4)
_cell_formula_units_Z            1
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_cell_length_b                   11.493(12)
_cell_length_c                   13.955(12)
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_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.586
_cell_measurement_theta_min      3.014
_cell_volume                     1718(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'CCD area detector,\w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         26.586
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_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_exptl_transmission_factor_max   .767
_exptl_transmission_factor_min   .690
_refine_diff_density_max         0.611
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.4526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5786
_reflns_number_total             7022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00510c2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7707892--7707895.cif.'
_cod_database_code               7707894
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61191
_shelx_hkl_checksum              29521