Macrocycle Based Dinuclear Dysprosium(III) Single Molecule Magnets with Local D5h Coordination Geometry
Wu, Jianfeng; Demeshko, Serhiy; Dechert, Sebastian; Meyer, Franc; Dalton Transactions  (2021) –; doi:10.1039/D1DT02815D

data_7708894
_publ_section_title
;
 Macrocycle Based Dinuclear Dysprosium(III) Single Molecule Magnets with
 Local D5h Coordination Geometry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02815D
_journal_year                    2021
_chemical_formula_moiety         'C30 H44 Dy2 N14 O2 S4'
_chemical_formula_sum            'C30 H44 Dy2 N14 O2 S4'
_chemical_formula_weight         1086.03
_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_method           SHELXL-2018/3
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.287(3)
_cell_angle_beta                 73.578(3)
_cell_angle_gamma                87.499(4)
_cell_formula_units_Z            1
_cell_length_a                   8.7415(4)
_cell_length_b                   9.1291(4)
_cell_length_c                   12.9791(5)
_cell_measurement_reflns_used    13784
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.747
_cell_measurement_theta_min      1.663
_cell_volume                     976.15(7)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.747
_diffrn_reflns_theta_min         1.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.061
_exptl_absorpt_correction_T_max  0.8473
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0311P)^2^+0.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3769
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02815d2.cif
_cod_data_source_block           Dy2SCN-jwu11
_cod_database_code               7708894
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              44093
_shelx_hkl_checksum              22812