The effect of magnetic coupling along the magnetic axis on slow magnetic relaxation in Dy<sup>III</sup> complexes with <i>D</i><sub>5h</sub> configuration based on an aggregation-induced-emission-active ligand.
Yao, Min-Xia; Gao, Yu-Qi; An, Zhong-Wu; Zhu, Dong-Mei; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5133–5146; doi:10.1039/d3dt04257j

data_7715121
_publ_section_title
;
 The effect of magnetic coupling along the magnetic axis on slow magnetic
 relaxation in Dy<sup>III</sup> complexes with <i>D</i><sub>5h</sub>
 configuration based on an aggregation-induced-emission-active ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5133
_journal_page_last               5146
_journal_paper_doi               10.1039/d3dt04257j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C102 H112 Cl2 Dy2 N6 O6 P2'
_chemical_formula_sum            'C102 H112 Cl2 Dy2 N6 O6 P2'
_chemical_formula_weight         1975.81
_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
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                64.553(2)
_cell_angle_beta                 85.699(2)
_cell_angle_gamma                77.051(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1140(6)
_cell_length_b                   15.1554(9)
_cell_length_c                   15.9704(9)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.22
_cell_volume                     2366.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36873
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.153
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8678.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     1444
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1682P)^2^+6.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7130
_reflns_number_total             9128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04257j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715118--7715122.cif.'
_cod_database_code               7715121
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C47 = C47-C48 = C48-C49 = C49-C50 = C50-C51 = C51-C46
 1.538 with sigma of 0.008
 C40-C41 = C41-C42 = C42-C43 = C43-C44 = C44-C45 = C45-C40
 1.538 with sigma of 0.008
 C40-C42 = C41-C43 = C42-C44 = C43-C45 = C44-C40 = C45-C41
 2.543 with sigma of 0.013
 C34-C35 = C35-C36 = C36-C37 = C37-C38 = C38-C39 = C39-C34
 1.538 with sigma of 0.008
 C40-C43 = C41-C44 = C42-C45
 2.972 with sigma of 0.015
 C34-C36 = C34-C38 = C35-C37 = C35-C39 = C36-C38 = C37-C39
 2.543 with sigma of 0.013
 C34-C37 = C35-C38 = C36-C39
 2.972 with sigma of 0.015
 C46-C48 = C47-C49 = C48-C50 = C49-C51 = C50-C46 = C51-C47
 2.543 with sigma of 0.013
 C46-C49 = C47-C50 = C48-C51
 2.972 with sigma of 0.015
3. Rigid bond restraints
 P1, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C14A \\sim C15 \\sim
C15A \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23 \\sim C33 \\sim C32 \\sim C31
\\sim C30 \\sim C29 \\sim C28 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38
\\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46
\\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
P1 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C14A)=Sof(C15A)=1-FVAR(1)
 Sof(C14)=Sof(C15)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C40(H40), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C26(H26), C25(H25),
  C24(H24), C23(H23), C33(H33), C32(H32), C31(H31), C30(H30), C29(H29)
6.d Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C21), C22(C27,C26,C25,C24,C23), C33(C32,C31,C30,C29,C28)
;
_shelx_res_checksum              56205
_olex2_submission_special_instructions 'No special instructions were received'