A thermally and photoresponsive luminescent single-molecule magnet based on dysprosium–anthracene: effect of temperature on anthracene photocycloaddition
Ma, Xiu-Fang; Hou, Xin-Lan; Qin, Ye-Hui; Teng, Qian; Bao, Song-Song; Tian, Yu-Xi; Zheng, Li-Min; Chemical Science 16 (2025) 10340–10348; doi:10.1039/D5SC01302J

data_1574464
_publ_section_title
;
 A thermally and photoresponsive luminescent single-molecule magnet based
 on dysprosium--anthracene: effect of temperature on anthracene
 photocycloaddition
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              10340
_journal_page_last               10348
_journal_paper_doi               10.1039/D5SC01302J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C50 H52 Dy N5 O11 P2 Se2'
_chemical_formula_sum            'C50 H52 Dy N5 O11 P2 Se2'
_chemical_formula_weight         1283.376
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.315(2)
_cell_angle_beta                 92.411(2)
_cell_angle_gamma                112.001(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6729(5)
_cell_length_b                   11.1667(6)
_cell_length_c                   25.6156(16)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      3.01
_cell_volume                     2562.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.9826
_diffrn_measured_fraction_theta_max 0.9805
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.9826
_diffrn_reflns_Laue_measured_fraction_max 0.9805
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23635
_diffrn_reflns_point_group_measured_fraction_full 0.9826
_diffrn_reflns_point_group_measured_fraction_max 0.9805
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.97
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.7800.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1283.183
_refine_diff_density_max         1.1970
_refine_diff_density_min         -1.1211
_refine_diff_density_rms         0.1288
_refine_ls_d_res_high            0.7692
_refine_ls_d_res_low             10.3508
_refine_ls_goodness_of_fit_ref   1.0398
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0398
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+3.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                10516
_reflns_number_total             11583
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc01302j2.cif
_cod_data_source_block           y_a
_cod_depositor_comments
'Adding full bibliography for 1574464--1574468.cif.'
_cod_database_code               1574464
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C1(H1a,H1b), C37(H37a,H37b), C18(H18a,H18b), C35(H35a,H35b),
 C16(H16a,H16b)
1.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C42(H42), C4(H4a), C33(H33), C49(H49), C32(H32), C47(H47),
 C14(H14), C50(H50), C26(H26), C11(H11), C23(H23), C44(H44), C48(H48), C28(H28),
  C43(H43), C12(H12), C45(H45), C30(H30), C9(H9), C13(H13), C7(H7), C25(H25),
 C31(H31), C5(H5), C6(H6), C24(H24)
1.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C36(H36a,H36b,H36c), C19(H19a,H19b,H19c), C17(H17a,H17b,
 H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'