Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous binding of chelating ligands in low-symmetry ligand-fields
Dong, Hui-Ming; Liu, Zhong-Yi; Tang, Hui-Min; Yang, En-Cui; Zhang, Yi-Quan; Zhao, Xiao-Jun; Dalton Transactions  (2022) –; doi:10.1039/D1DT03637H

data_7709069
_publ_section_title
;
 Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous
 binding of chelating ligands in low-symmetry ligand-fields
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03637H
_journal_year                    2022
_chemical_formula_sum            'C31 H26 Dy N5 O6'
_chemical_formula_weight         727.07
_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_method           SHELXL-2013
_audit_update_record
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.353(5)
_cell_angle_beta                 105.031(5)
_cell_angle_gamma                111.198(4)
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_cell_length_b                   10.840(3)
_cell_length_c                   14.915(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.22
_cell_volume                     1482.8(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            YELLOW
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.655
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0325P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03637h2.cif
_cod_data_source_block           n160627a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709069
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.655
_shelxl_version_number           2013-2
_shelx_res_checksum              45465