Synthesis, structure, magnetic and luminescent properties of two dysprosium Single-Molecule Magnets based on phenoxide dye ligands.
Long, Jérôme; Selikhov, Alexander N.; Mamontova, Ekaterina; Lyssenko, Konstantin A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander; CrystEngComm  (2020) –; doi:10.1039/D0CE00055H

data_7239891
_publ_section_title
;
 Synthesis, structure, magnetic and luminescent properties of two
 dysprosium Single-Molecule Magnets based on phenoxide dye ligands.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00055H
_journal_year                    2020
_chemical_formula_moiety         'C108 H90 Dy2 N12 O6, 3.5(C7 H8)'
_chemical_formula_sum            'C132.5 H118 Dy2 N12 O6'
_chemical_formula_weight         2299.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.480(5)
_cell_angle_beta                 91.743(5)
_cell_angle_gamma                94.143(5)
_cell_formula_units_Z            2
_cell_length_a                   13.328(3)
_cell_length_b                   14.307(3)
_cell_length_c                   29.016(6)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.22
_cell_volume                     5516(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.2228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         0.702
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2354
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.793
_exptl_transmission_factor_min   0.661
_refine_diff_density_max         2.389
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         25321
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11562
_reflns_number_total             25321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ce00055h2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        5515.7(19)
_cod_original_formula_sum        'C132.50 H118 Dy2 N12 O6'
_cod_database_code               7239891
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              76831