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_7714853
_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 Er N2 O11'
_chemical_formula_weight         918.58
_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
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.239(3)
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_cell_angle_gamma                68.523(3)
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_cell_length_b                   13.6822(14)
_cell_length_c                   14.1186(13)
_cell_measurement_reflns_used    502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.90
_cell_volume                     1906.1(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016'
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.835
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0150
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_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^)+(0.0166P)^2^+1.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10001
_reflns_number_total             10258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03557c2.cif
_cod_data_source_block           f_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714850--7714853.cif.'
_cod_database_code               7714853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.507
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