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_7251013
_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, C2 Cl2'
_chemical_formula_sum            'C50 H22 Cl2 Dy2 F36 N8 O14'
_chemical_formula_weight         2038.65
_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
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.840(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   13.4975(6)
_cell_length_c                   21.2220(10)
_cell_measurement_reflns_used    5799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.7753
_cell_measurement_theta_min      2.2645
_cell_measurement_wavelength     0.710730
_cell_volume                     3454.9(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
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_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
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_diffrn_orient_matrix_UB_12      -0.0237158
_diffrn_orient_matrix_UB_13      -0.0054028
_diffrn_orient_matrix_UB_21      -0.0131565
_diffrn_orient_matrix_UB_22      0.0236814
_diffrn_orient_matrix_UB_23      0.0435164
_diffrn_orient_matrix_UB_31      -0.0234360
_diffrn_orient_matrix_UB_32      0.0660738
_diffrn_orient_matrix_UB_33      -0.0175359
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_number            28825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.596
_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    1.960
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+1.6879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                5192
_reflns_number_total             7849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00831j2.cif
_cod_data_source_block           SL22
_cod_depositor_comments
'Adding full bibliography for 7251008--7251017.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251013
_shelx_res_checksum              38831