Reversible on-off switching of Dy(III) single-molecule magnets via single-crystal-to-single-crystal transformation
Xi, Jing; Cen, Peipei; Guo, Yan; Li, Yuzhu; Qin, Yuanyuan; Zhang, Yi-Quan; Song, Weiming; Liu, Xiangyu; Dalton Transactions  (2022) –; doi:10.1039/D2DT00501H

data_7709927
_publ_section_title
;
 Reversible on-off switching of Dy(III) single-molecule magnets via
 single-crystal-to-single-crystal transformation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00501H
_journal_year                    2022
_chemical_formula_moiety         'C32 H18 Cl8 Dy N7 O9'
_chemical_formula_sum            'C32 H18 Cl8 Dy N7 O9'
_chemical_formula_weight         1090.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.212(14)
_cell_length_b                   17.002(19)
_cell_length_c                   20.87(3)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.21
_cell_volume                     4316(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         1.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9589
_refine_ls_number_restraints     653
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0602
_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^)+23.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6930
_reflns_number_total             9589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00501h2.cif
_cod_data_source_block           xj1'
_cod_original_cell_volume        4315(9)
_cod_database_code               7709927
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4-C12 \\sim Cl4A-C12A
 with sigma of 0.02
 O4-C7A \\sim O4-C7
 with sigma of 0.02
 Cl3A-C8A \\sim Cl3-C8
 with sigma of 0.02
 N2A-C10A \\sim N2-C10
 with sigma of 0.02
 O6A-N2A \\sim O6-N2
 with sigma of 0.02
 O5A-N2A \\sim O5-N2
 with sigma of 0.02
 Cl2A-C6A \\sim Cl2-C6
 with sigma of 0.02
 O1-C1A \\sim O1-C1
 with sigma of 0.02
 Cl1A-C2A \\sim Cl1-C2
 with sigma of 0.02
 N1A-C4A \\sim N1-C4
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(Cl3A)=Sof(Cl4A)=Sof(O6A)=Sof(N2A)=Sof(O5A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(O5)=Sof(O6)=Sof(N2)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(O2A)=Sof(O3A)=Sof(N1A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(O2)=Sof(O3)=Sof(N1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C19(H19), C20(H20),
 C22(H22), C24(H24), C27(H27), C29(H29), C31(H31), C32(H32), C9A(H9A),
 C11A(H11A), C3A(H3A), C5A(H5A)
5.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12), C7A(C8A,C9A,C10A,C11A,C12A),
 C1A(C2A,C3A,C4A,C5A,C6A)
;
_shelx_res_checksum              34153
_shelx_hkl_checksum              5895
_olex2_submission_special_instructions 'No special instructions were received'