Magneto-structural correlation in lanthanide luminescent [2.2]paracyclophane-based single-molecule magnets.
Flichot, Hadrien; Sickinger, Annika; Brom, Jules; Lefeuvre, Bertrand; Dorcet, Vincent; Guizouarn, Thierry; Cador, Olivier; Le Guennic, Boris; Micouin, Laurent; Maury, Olivier; Benedetti, Erica; Pointillart, Fabrice; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8191–8201; doi:10.1039/d4dt00536h

data_7715805
_publ_section_title
;
 Magneto-structural correlation in lanthanide luminescent
 [2.2]paracyclophane-based single-molecule magnets.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8191
_journal_page_last               8201
_journal_paper_doi               10.1039/d4dt00536h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C110 H73 Dy2 F36 Na O16 P4, C32 H12 B F24'
_chemical_formula_sum            'C142 H85 B Dy2 F60 Na O16 P4'
_chemical_formula_weight         3669.77
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                85.259(10)
_cell_angle_beta                 84.050(10)
_cell_angle_gamma                78.874(9)
_cell_formula_units_Z            2
_cell_length_a                   13.426(5)
_cell_length_b                   21.081(7)
_cell_length_c                   27.045(10)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.7791
_cell_measurement_theta_min      2.2761
_cell_measurement_wavelength     0.710730
_cell_volume                     7455(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0646354
_diffrn_orient_matrix_UB_12      0.0000842
_diffrn_orient_matrix_UB_13      -0.0219811
_diffrn_orient_matrix_UB_21      0.0364514
_diffrn_orient_matrix_UB_22      0.0040268
_diffrn_orient_matrix_UB_23      0.0296843
_diffrn_orient_matrix_UB_31      0.0173806
_diffrn_orient_matrix_UB_32      -0.0482757
_diffrn_orient_matrix_UB_33      0.0048372
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            161273
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_min         1.862
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             3626
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.064
_refine_diff_density_min         -3.852
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1982
_refine_ls_number_reflns         34446
_refine_ls_number_restraints     823
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.3052
_refine_ls_R_factor_gt           0.2031
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+703.0660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4421
_refine_ls_wR_factor_ref         0.5036
_reflns_number_gt                17227
_reflns_number_total             34446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00536h2.cif
_cod_data_source_block           HF01c
_cod_depositor_comments
'Adding full bibliography for 7715801--7715805.cif.'
_cod_database_code               7715805
_shelx_res_checksum              57430