Insight into ferromagnetic interactions in Cu<sup>II</sup>-Ln<sup>III</sup> dimers with a compartmental ligand.
Panja, Anangamohan; Paul, Sagar; Moreno-Pineda, Eufemio; Herchel, Radovan; Jana, Narayan Ch; Brandão, Paula; Novitchi, Ghenadie; Wernsdorfer, Wolfgang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2501–2511; doi:10.1039/d3dt03557c

data_7714852
_publ_section_title
;
 Insight into ferromagnetic interactions in
 Cu<sup>II</sup>-Ln<sup>III</sup> dimers with a compartmental ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2501
_journal_page_last               2511
_journal_paper_doi               10.1039/d3dt03557c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C36 H51 Cu Gd N2 O11'
_chemical_formula_weight         908.57
_space_group_crystal_system      triclinic
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_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
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                75.986(2)
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_cell_angle_gamma                68.306(2)
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_cell_length_c                   13.9359(8)
_cell_measurement_reflns_used    502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.92
_cell_volume                     1903.19(19)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
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_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0223
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_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101308
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_diffrn_reflns_theta_max         29.264
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
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_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.587
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.9608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9264
_reflns_number_total             10311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03557c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714850--7714853.cif.'
_cod_database_code               7714852
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              74483