Versatility of the methyl-bipyrimidine-<i>N</i>-oxide ligand for the design of lanthanide single-molecule magnets.
Douib, Haiet; Lefeuvre, Bertrand; Flores Gonzalez, Jessica; Dorcet, Vincent; Pointillart, Fabrice; CrystEngComm 27 (2025) 7677–7688; doi:10.1039/d5ce00831j

data_7251015
_publ_section_title
;
 Versatility of the methyl-bipyrimidine-<i>N</i>-oxide ligand for the
 design of lanthanide single-molecule magnets.
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7677
_journal_page_last               7688
_journal_paper_doi               10.1039/d5ce00831j
_journal_volume                  27
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H14 F36 N4 O13 Yb2'
_chemical_formula_sum            'C39 H14 F36 N4 O13 Yb2'
_chemical_formula_weight         1776.62
_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   geom
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_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                71.873(2)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.3340
_cell_measurement_wavelength     0.710730
_cell_volume                     2799.7(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
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;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
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_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
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_diffrn_orient_matrix_UB_32      -0.0570087
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.432
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_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    2.107
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_refine_diff_density_max         6.097
_refine_diff_density_min         -2.532
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+31.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1573
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           SL17
_cod_depositor_comments
'Adding full bibliography for 7251008--7251017.cif.'
_cod_database_code               7251015
_shelx_res_checksum              95714