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_7251008
_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         'C48 H22 Dy2 F36 N8 O14, C15 H7 Dy F18 O8'
_chemical_formula_sum            'C63 H29 Dy3 F54 N8 O22'
_chemical_formula_weight         2763.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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.
;
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;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
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_diffrn_orient_matrix_UB_32      0.0203738
_diffrn_orient_matrix_UB_33      -0.0324170
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_coefficient_mu    2.649
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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    2.040
_exptl_crystal_description       prism
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.820
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+151.6387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                6960
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00831j2.cif
_cod_data_source_block           SL16
_cod_depositor_comments
'Adding full bibliography for 7251008--7251017.cif.'
_cod_original_cell_volume        8998(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251008
_shelx_res_checksum              1632