Three Dy(iii) single-ion magnets bearing the tropolone ligand: structure, magnetic properties and theoretical elucidation.
Chen, Zilu; Yu, Shui; Wang, Rongdong; Li, Bo; Yin, Bing; Liu, Dongcheng; Liang, Yuning; Yao, Di; Liang, Fupei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6627–6637; doi:10.1039/c9dt00364a

data_7049651
_publ_section_title
;
 Three Dy(iii) single-ion magnets bearing the tropolone ligand: structure,
 magnetic properties and theoretical elucidation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6627
_journal_page_last               6637
_journal_paper_doi               10.1039/c9dt00364a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C30 H23 Dy O13), 3(H2 O)'
_chemical_formula_sum            'C60 H52 Dy2 O29'
_chemical_formula_weight         1562.01
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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2019-01-16 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
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_cell_angle_alpha                115.844(2)
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_cell_measurement_reflns_used    24839
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_number            56098
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.020
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.475
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0332P)^2^+5.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9200
_reflns_number_total             10760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00364a2.cif
_cod_data_source_block           855
_cod_depositor_comments
'Adding full bibliography for 7049649--7049651.cif.'
_cod_original_cell_volume        3060.83(11)
_cod_database_code               7049651
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.519
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_shelx_res_checksum              81258