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_7251014
_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         'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_sum            'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_weight         1024.75
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_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.4279
_cell_measurement_wavelength     0.710730
_cell_volume                     7567.1(7)
_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)
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_orient_matrix_UB_32      0.0119955
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            35040
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.642
_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    1.799
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.065
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0654
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                4604
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_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 7251008--7251017.cif.'
_cod_database_code               7251014
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