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_7239892
_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         'C57 H42 Dy N3 O3'
_chemical_formula_sum            'C57 H42 Dy N3 O3'
_chemical_formula_weight         979.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3737(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3117(6)
_cell_length_b                   23.0212(12)
_cell_length_c                   17.7515(10)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.621
_cell_volume                     4411.8(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1005
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.721
_exptl_transmission_factor_min   0.615
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7758
_reflns_number_total             11729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ce00055h2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239892
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.711
_shelxl_version_number           2014/6
_shelx_res_checksum              76150