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_7709071
_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            'C46 H39 Cl Dy N7 O7'
_chemical_formula_weight         999.79
_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   mixed
_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
_cell_angle_beta                 111.693(9)
_cell_angle_gamma                90
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_cell_length_b                   18.459(3)
_cell_length_c                   18.405(2)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.51
_cell_volume                     4272.3(11)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2012
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_exptl_crystal_size_mid          0.210
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_exptl_transmission_factor_max   0.729
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_refine_diff_density_max         0.768
_refine_diff_density_min         -0.484
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8817
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.3890P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7343
_reflns_number_total             8817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03637h2.cif
_cod_data_source_block           160520a
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709071
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2013-2
_shelx_res_checksum              92631