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_7715801
_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         'C64 H46 F9 O8 P2 S3 Yb'
_chemical_formula_sum            'C64 H46 F9 O8 P2 S3 Yb'
_chemical_formula_weight         1445.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 100.797(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6087(10)
_cell_length_b                   19.6278(13)
_cell_length_c                   20.8238(16)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3674
_cell_measurement_theta_min      2.2454
_cell_measurement_wavelength     0.710730
_cell_volume                     5865.2(7)
_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 2018_2 (Sheldrick, 2018)'
_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 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0151979
_diffrn_orient_matrix_UB_12      0.0135394
_diffrn_orient_matrix_UB_13      0.0470923
_diffrn_orient_matrix_UB_21      -0.0145550
_diffrn_orient_matrix_UB_22      -0.0472396
_diffrn_orient_matrix_UB_23      0.0130175
_diffrn_orient_matrix_UB_31      0.0664328
_diffrn_orient_matrix_UB_32      -0.0134473
_diffrn_orient_matrix_UB_33      0.0016850
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45711
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.614
_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    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13400
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0583P)^2^+10.5626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                10752
_reflns_number_total             13400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00536h2.cif
_cod_data_source_block           HF06
_cod_depositor_comments
'Adding full bibliography for 7715801--7715805.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715801
_shelx_res_checksum              26888