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_7707895
_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 Ho2 N2 Ni2 O20, 2(CH3OH)'
_chemical_formula_sum            'C66 H76 Ho2 N2 Ni2 O22'
_chemical_formula_weight         1696.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.34(3)
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_cell_volume                     1633(2)
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_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
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_exptl_absorpt_coefficient_mu    3.043
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_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       BLOCK
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_exptl_transmission_factor_min   .584
_refine_diff_density_max         1.064
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0352P)^2^+2.6939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6068
_reflns_number_total             6480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00510c2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7707892--7707895.cif.'
_cod_database_code               7707895
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4840
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