Evolution from a single relaxation process to two-step relaxation processes of Dy<sub>2</sub> single-molecule magnets via the modulations of the terminal solvent ligands.
Li, Dawei; Ding, Man-Man; Huang, Yuan; Tello Yepes, David Felipe; Li, Haiyan; Li, Yahong; Zhang, Yi-Quan; Yao, Jinlei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 217–228; doi:10.1039/d0dt03093g

data_7705948
_publ_section_title
;
 Evolution from a single relaxation process to two-step relaxation
 processes of Dy<sub>2</sub> single-molecule magnets via the modulations
 of the terminal solvent ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              217
_journal_page_last               228
_journal_paper_doi               10.1039/d0dt03093g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H44 Dy2 N6 O16'
_chemical_formula_sum            'C38 H44 Dy2 N6 O16'
_chemical_formula_weight         1165.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0720(14)
_cell_length_b                   16.4037(14)
_cell_length_c                   18.1256(16)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.117
_cell_measurement_theta_min      2.416
_cell_volume                     4704.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28284
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1794 before and 0.0942 after correction. The Ratio of minimum to maximum transmission is 0.6477. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10606
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0474P)^2^+28.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6752
_reflns_number_total             10606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03093g2.cif
_cod_data_source_block           t_sq
_cod_depositor_comments
'Adding full bibliography for 7705946--7705948.cif.'
_cod_database_code               7705948
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.445
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C26 \\sim C25 \\sim C21 \\sim C31 \\sim C8 \\sim C23 \\sim C14 \\sim
C24 \\sim C7 \\sim C9 \\sim C10 \\sim C29 \\sim C5 \\sim C32 \\sim C27 \\sim
C22 \\sim C28 \\sim C6 \\sim C18 \\sim C20 \\sim C11 \\sim C15 \\sim C19 \\sim
C36 \\sim C2 \\sim C13 \\sim C4 \\sim C3 \\sim C1 \\sim C01J \\sim C12 \\sim
C38 \\sim C17 \\sim C37 \\sim C0AA \\sim C1AA \\sim C2AA: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C9(H9A,H9B)
3.b Me refined with riding coordinates:
 C1AA(H1AA,H1AB,H1AC)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C29(H29), C27(H27), C22(H22), C28(H28), C6(H6), C20(H20),
 C11(H11), C19(H19), C36(H36), C13(H13), C4(H4), C3(H3), C12(H12), C0AA(H0AA)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C1(H1A,H1B,H1C), C01J(H01A,H01B,H01C), C38(H38A,H38B,
 H38C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C2AA(H2AA,H2AB,H2AC)
;
_shelx_res_checksum              7004
_shelx_fab_checksum              6323
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'