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_1574465
_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         1281.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-02-16 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.620(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.585(9)
_cell_length_b                   25.97(2)
_cell_length_c                   11.340(12)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.31
_cell_volume                     2606(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.1445
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22680
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.945
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+12.7412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3469
_reflns_number_total             6120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01302j2.cif
_cod_data_source_block           y_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574464--1574468.cif.'
_cod_database_code               1574465
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C18 \\sim O2-C16
 with sigma of 0.01
 C16-C17 \\sim C18-C19
 with sigma of 0.01
3. Rigid bond restraints
 N2, O10, O9, O11, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P1, O1, O3, O2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C18, C19, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C28, C29, C25, C26, C27, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, C23, C24, C20, C21, C22, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O3 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C28(0.5) H28(0.5) C29(0.5) H29(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) N4(0.5) H4A(0.5)
6.a Riding coordinates:
 C28(H28), C29(H29), C26(H26), C27(H27), N4(H4A)
6.b Ternary CH refined with riding coordinates:
 C9(H9)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C18(H18A,H18B), C16(H16A,H16B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C23(H23), C24(H24), C21(H21), C22(H22), N3(H3)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              47861
_olex2_submission_special_instructions 'No special instructions were received'