Photoresponsive luminescent single-molecule magnets based on dysprosium-anthracene complexes: regulating the de-dimerization temperature of the photocycloaddition product by co-ligand.
Qin, Ye-Hui; Ma, Xiu-Fang; Hou, Xinlan; Huang, Xin-Da; Bao, Song-Song; Tian, Yuxi; Zhang, Yi-Quan; Zheng, Li-Min; Chemical science 16 (2025) 19806–19819; doi:10.1039/d5sc04192a

data_1575820
_publ_section_title
;
 Photoresponsive luminescent single-molecule magnets based on
 dysprosium-anthracene complexes: regulating the de-dimerization
 temperature of the photocycloaddition product by co-ligand.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19806
_journal_page_last               19819
_journal_paper_doi               10.1039/d5sc04192a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C72 H94 Dy2 N4 O18 P4 S4'
_chemical_formula_weight         1880.63
_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-2018/3
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.029(11)
_cell_angle_beta                 77.563(11)
_cell_angle_gamma                74.378(9)
_cell_formula_units_Z            1
_cell_length_a                   11.510(3)
_cell_length_b                   12.095(4)
_cell_length_c                   15.978(8)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     2043.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15292
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.270
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+2.0237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6520
_reflns_number_total             7170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04192a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1575819--1575822.cif.'
_cod_original_cell_volume        2044.0(13)
_cod_database_code               1575820
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.7456
_shelx_estimated_absorpt_t_max   0.5199
_shelx_res_checksum              35845