Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization
Perfetti, Mauro; Gysler, Maren; Rechkemmer, Yvonne; Zhang, Peng; Tastan, Hatice; Fischer, Florian; Netz, Julia; Frey, Wolfgang; Zimmermann, Lucas; Schleid, Thomas; Hakl, Michael; Orlita, Milan; Ungur, Liviu; Chibotaru, Liviu; Brock-Nannestad, Theis; Piligkos, Stergios; van Slageren, Joris; Chemical Science  (2019) –; doi:10.1039/C8SC03170C

data_1550357
_publ_section_title
;
 Determination of the electronic structure of a dinuclear dysprosium
 single molecule magnet without symmetry idealization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03170C
_journal_year                    2019
_chemical_formula_sum            'C68 H66 Dy2 F42 N4 O12'
_chemical_formula_weight         2254.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-12 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                71.026(4)
_cell_angle_beta                 88.785(4)
_cell_angle_gamma                77.839(4)
_cell_formula_units_Z            1
_cell_length_a                   11.7327(10)
_cell_length_b                   13.5801(12)
_cell_length_c                   14.5983(12)
_cell_measurement_reflns_used    8358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.321
_cell_measurement_theta_min      1.624
_cell_volume                     2147.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.624
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10481
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1751P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8358
_reflns_number_total             10481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03170c2.cif
_cod_data_source_block           pc22
_cod_database_code               1550357
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.858
_shelxl_version_number           2013-2
_shelx_res_checksum              63108