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_7715120
_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         'C96 H94 Cl2 Dy2 N12 O10 P2, 2(C H4 O)'
_chemical_formula_sum            'C98 H102 Cl2 Dy2 N12 O12 P2'
_chemical_formula_weight         2097.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-05
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0573(8)
_cell_length_b                   36.8217(13)
_cell_length_c                   10.7953(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.212
_cell_volume                     9562.8(6)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            71004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.022
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1733 before and 0.1242 after correction.
The Ratio of minimum to maximum transmission is 0.8213.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10952
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0510
_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^)+20.7170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7524
_reflns_number_total             10952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04257j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7715118--7715122.cif.'
_cod_database_code               7715120
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.749
_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, All O(H) groups
2. Restrained distances
 C49-O6
 1.43 with sigma of 0.02
 O6A-C49A
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim O6A \\sim C49 \\sim C49A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(O6A)=Sof(H6AA)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(O6)=Sof(H6A)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C25(H25), C24(H24),
  C23(H23), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C43(H43), C44(H44), C46(H46), C47(H47)
5.c Fitted hexagon refined as free rotating group:
 C26(C25,C24,C23,C22,C27)
5.d Tetrahedral OH refined with riding coordinates:
 O6(H6A), O6A(H6AA)
5.e Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_shelx_res_checksum              94298
_olex2_submission_special_instructions 'No special instructions were received'