Large Energy Barrier and Magnetization Hysteresis at 5 K for a Symmetric {Dy<sub>2</sub>} Complex with Spherical Tricapped Trigonal Prismatic Dy<sup>III</sup> Ions.
Mazarakioti, Eleni C.; Regier, Jeffery; Cunha-Silva, Luís; Wernsdorfer, Wolfgang; Pilkington, Melanie; Tang, Jinkui; Stamatatos, Theocharis C.; Inorganic chemistry 56 (2017) 3568–3578; doi:10.1021/acs.inorgchem.7b00026

data_4349393
_publ_section_title
;
 Large Energy Barrier and Magnetization Hysteresis at 5 K for a Symmetric
 {Dy<sub>2</sub>} Complex with Spherical Tricapped Trigonal Prismatic
 Dy<sup>III</sup> Ions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3568
_journal_page_last               3578
_journal_paper_doi               10.1021/acs.inorgchem.7b00026
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C32 H28 Cl2 Dy2 N8 O20'
_chemical_formula_sum            'C32 H28 Cl2 Dy2 N8 O20'
_chemical_formula_weight         1240.52
_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   mixed
_audit_creation_date             '28 November 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_cell_angle_alpha                66.309(2)
_cell_angle_beta                 74.672(2)
_cell_angle_gamma                81.563(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5421(6)
_cell_length_b                   10.4051(8)
_cell_length_c                   12.8795(10)
_cell_measurement_reflns_used    7814
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.47
_cell_volume                     1009.92(13)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.947
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8237
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.667
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       Plate
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0308
_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^)+2.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3991
_reflns_number_total             4387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00026_si_002.cif
_cod_data_source_block           EM1246e
_cod_database_code               4349393
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              63911
_shelx_hkl_checksum              27485