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_1575819
_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_moiety         'C74 H98 Dy2 N4 O18 P4 S4'
_chemical_formula_sum            'C74 H98 Dy2 N4 O18 P4 S4'
_chemical_formula_weight         1908.68
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-29 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                79.612(16)
_cell_angle_beta                 88.653(14)
_cell_angle_gamma                72.481(17)
_cell_formula_units_Z            1
_cell_length_a                   11.684(5)
_cell_length_b                   11.772(6)
_cell_length_c                   15.675(7)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.3
_cell_volume                     2021.2(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15846
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    2.085
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6671
_reflns_number_total             8142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04192a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1575819--1575822.cif.'
_cod_original_cell_volume        2021.1(17)
_cod_database_code               1575819
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.788
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.05) H1B(0.05) H4(0.08) H5(0.095) H6(0.103) H7(0.101)
 H9(0.089) H11(0.098) H12(0.1) H13(0.093) H14(0.079) H16A(0.075) H16B(0.075)
 H17A(0.144) H17B(0.144) H17C(0.144) H18A(0.071) H18B(0.071) H19A(0.11)
 H19B(0.11) H19C(0.11) H22A(0.091) H22B(0.091) H22C(0.091) H25(0.047)
 H27(0.042) H29A(0.069) H29B(0.069) H29C(0.069) H30A(0.071) H30B(0.071)
 H30C(0.071) H31A(0.089) H31B(0.089) H32A(0.139) H32B(0.139) H32C(0.139)
 H33A(0.137) H33B(0.137) H34A(0.157) H34B(0.157) H34C(0.157) H35A(0.092)
 H35B(0.092) H36A(0.145) H36B(0.145) H36C(0.145) H37A(0.072) H37B(0.072)
 Fixed X: H1A(0.432889) H1B(0.572822) H4(0.729587) H5(0.91587) H6(0.942545)
 H7(0.791948) H9(0.579167) H11(0.359842) H12(0.175144) H13(0.133473)
 H14(0.294503) H16A(0.564692) H16B(0.635771) H17A(0.723457) H17B(0.778979)
 H17C(0.790026) H18A(0.45855) H18B(0.322736) H19A(0.406752) H19B(0.308434)
 H19C(0.273787) H22A(0.037478) H22B(0.11272) H22C(0.10053) H25(0.067833)
 H27(0.302674) H29A(0.521636) H29B(0.587659) H29C(0.447597) H30A(0.096156)
 H30B(0.078904) H30C(-0.001873) H31A(0.062922) H31B(-0.050734) H32A(-0.007716)
 H32B(-0.065021) H32C(0.075978) H33A(-0.063348) H33B(0.035556) H34A(-0.149107)
 H34B(-0.13863) H34C(-0.045012) H35A(0.382721) H35B(0.374545) H36A(0.315718)
 H36B(0.395071) H36C(0.251973) H37A(0.063551) H37B(0.176695)
 Fixed Y: H1A(0.194081) H1B(0.177121) H4(0.182279) H5(0.150717) H6(0.090174)
 H7(0.066689) H9(0.073269) H11(0.086014) H12(0.141179) H13(0.213685)
 H14(0.220443) H16A(0.576419) H16B(0.489495) H17A(0.515483) H17B(0.539336)
 H17C(0.403858) H18A(0.428829) H18B(0.42789) H19A(0.626479) H19B(0.611223)
 H19C(0.637161) H22A(0.596145) H22B(0.457045) H22C(0.552566) H25(0.763108)
 H27(0.956392) H29A(0.921539) H29B(0.877439) H29C(0.950951) H30A(0.988882)
 H30B(1.056964) H30C(0.971933) H31A(0.695816) H31B(0.686222) H32A(0.48484)
 H32B(0.596224) H32C(0.526985) H33A(0.705804) H33B(0.711505) H34A(0.911651)
 H34B(0.857158) H34C(0.924076) H35A(0.694476) H35B(0.761565) H36A(0.86427)
 H36B(0.899177) H36C(0.938664) H37A(0.531336) H37B(0.514856)
 Fixed Z: H1A(0.810319) H1B(0.798477) H4(0.851643) H5(0.915028) H6(1.064972)
 H7(1.148279) H9(1.163318) H11(1.180447) H12(1.124675) H13(0.971436)
 H14(0.884802) H16A(0.772039) H16B(0.707462) H17A(0.866588) H17B(0.773158)
 H17C(0.820263) H18A(0.951364) H18B(0.967444) H19A(0.915403) H19B(0.985754)
 H19C(0.884418) H22A(0.428638) H22B(0.432021) H22C(0.343474) H25(0.335211)
 H27(0.320907) H29A(0.334422) H29B(0.428172) H29C(0.419093) H30A(0.209671)
 H30B(0.290863) H30C(0.279855) H31A(0.822796) H31B(0.772849) H32A(0.859252)
 H32B(0.908034) H32C(0.918357) H33A(0.58079) H33B(0.509344) H34A(0.547189)
 H34B(0.459874) H34C(0.481293) H35A(0.65708) H35B(0.737703) H36A(0.564644)
 H36B(0.631615) H36C(0.637682) H37A(0.713006) H37B(0.774137)
;
_olex2_submission_special_instructions 'No special instructions were received'