Hexanuclear [Cp*Dy]<sub>6</sub> single-molecule magnet.
Wu, Jianfeng; Demeshko, Serhiy; Dechert, Sebastian; Meyer, Franc; Chemical communications (Cambridge, England) 56 (2020) 3887–3890; doi:10.1039/c9cc09774k

data_7126075
_publ_section_title
;
 Hexanuclear [Cp*Dy]<sub>6</sub> single-molecule magnet.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3887
_journal_page_last               3890
_journal_paper_doi               10.1039/c9cc09774k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C84 H138 Cl16 Dy6 K4 O6'
_chemical_formula_sum            'C84 H138 Cl16 Dy6 K4 O6'
_chemical_formula_weight         2942.54
_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-2018/3
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                85.9330(10)
_cell_angle_beta                 84.3340(10)
_cell_angle_gamma                70.8680(10)
_cell_formula_units_Z            3
_cell_length_a                   13.9788(2)
_cell_length_b                   16.4794(2)
_cell_length_c                   37.2813(6)
_cell_measurement_reflns_used    94553
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.693
_cell_measurement_theta_min      1.099
_cell_volume                     8067.4(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            94553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         1.099
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.711
_exptl_absorpt_correction_T_max  0.3283
_exptl_absorpt_correction_T_min  0.1681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       block
_exptl_crystal_F_000             4302
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.028
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1704
_refine_ls_number_reflns         30247
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+32.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26742
_reflns_number_total             30247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09774k2.cif
_cod_data_source_block           jwu59
_cod_depositor_comments          'Adding full bibliography for 7126075.cif.'
_cod_database_code               7126075
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.282
_shelx_res_checksum              86779