Pseudo-mono-axial ligand fields that support high energy barriers in triangular dodecahedral Dy(iii) single-ion magnets.
Zhang, Ben; Cheng, Zhijie; Wu, Yingying; Chen, Lei; Jing, Rong; Cai, Xingwei; Jiang, Chunhui; Zhang, Yi-Quan; Yuan, Aihua; Cui, Hui-Hui; Li, Zhao-Yang; Chemical science 13 (2022) 13231–13240; doi:10.1039/d2sc03182e

data_1567884
_publ_section_title
;
 Pseudo-mono-axial ligand fields that support high energy barriers in
 triangular dodecahedral Dy(iii) single-ion magnets.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              13231
_journal_page_last               13240
_journal_paper_doi               10.1039/d2sc03182e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C86 H78 B2 Cl2 Dy N7 O'
_chemical_formula_weight         1480.57
_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-2019/1
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.2700(10)
_cell_angle_beta                 97.2790(10)
_cell_angle_gamma                111.8680(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0388(2)
_cell_length_b                   14.4810(2)
_cell_length_c                   21.4518(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.179
_cell_measurement_theta_min      2.497
_cell_volume                     4003.23(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         18235
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0494P)^2^+2.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14016
_reflns_number_total             18235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03182e2.cif
_cod_data_source_block           Dy(BPA-TPA)(PhO)
_cod_depositor_comments
'Adding full bibliography for 1567883--1567885.cif.'
_cod_database_code               1567884
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              8651
_shelx_hkl_checksum              26393
_shelx_fab_checksum              24404