Enhancing single-molecule magnet behaviour through decorating terminal ligands in Dy<sub>2</sub> compounds.
Ma, Xiufang; Chen, Bingbing; Zhang, Yi-Quan; Yang, Jinhui; Shi, Quan; Ma, Yulong; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12622–12631; doi:10.1039/c9dt02758k

data_7700724
_publ_section_title
;
 Enhancing single-molecule magnet behaviour through decorating terminal
 ligands in Dy<sub>2</sub> compounds.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12622
_journal_page_last               12631
_journal_paper_doi               10.1039/c9dt02758k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C56 H56 Cl4 Dy2 N8 O6, 2I, 0.48(H2 O)'
_chemical_formula_sum            'C56 H56.97 Cl4 Dy2 I2 N8 O6.48'
_chemical_formula_weight         1666.42
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-11-12 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.4647(10)
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_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.99
_cell_volume                     2986.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17392
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.431
_diffrn_reflns_theta_min         3.010
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       plate
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0396P)^2^+1.8199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             5483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02758k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700723--7700724.cif.'
_cod_database_code               7700724
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              43170