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_7715122
_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         'C47 H38 Cl Dy N4 O3 P'
_chemical_formula_sum            'C47 H38 Cl Dy N4 O3 P'
_chemical_formula_weight         935.73
_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             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                90
_cell_angle_beta                 98.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1506(3)
_cell_length_b                   10.3478(3)
_cell_length_c                   33.4047(8)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.48
_cell_volume                     4157.11(19)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33614
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.410
_diffrn_reflns_theta_min         2.673
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.938
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.6992.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0589P)^2^+2.8131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6567
_reflns_number_total             7591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04257j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715118--7715122.cif.'
_cod_database_code               7715122
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.354
_shelx_estimated_absorpt_t_min   0.207
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 P1-C36A = P1-C36
 1.8 with sigma of 0.01
3. Rigid bond restraints
 C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C36A, C37A, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C36)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C37A(H37A),
 C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), N2(H2A), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
6.c Fitted hexagon refined as free rotating group:
 C37A(C36A,C41A,C40A,C39A,C38A)
;
_shelx_res_checksum              9999
_olex2_submission_special_instructions 'No special instructions were received'