A remarkable energy barrier for spin reversal in a field induced dinuclear ytterbium single molecule magnet
Mondal, Arpan; Konar, Sanjit; Dalton Transactions  (2021) –; doi:10.1039/D1DT02130C

data_7708472
_publ_section_title
;
 A remarkable energy barrier for spin reversal in a field induced
 dinuclear ytterbium single molecule magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02130C
_journal_year                    2021
_chemical_formula_sum            'C37 H42 N11 O13 Yb2'
_chemical_formula_weight         1194.89
_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-2018/1
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                78.734(3)
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_cell_angle_gamma                83.810(3)
_cell_formula_units_Z            2
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_cell_length_b                   10.4419(7)
_cell_length_c                   20.5492(13)
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_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.59
_cell_volume                     2132.4(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28908
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.860
_diffrn_reflns_theta_min         1.022
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       Block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.49
_exptl_transmission_factor_max   0.114
_exptl_transmission_factor_min   0.060
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+10.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7261
_reflns_number_total             8124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02130c2.cif
_cod_data_source_block           arp1_a
_cod_database_code               7708472
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              92555
_shelx_hkl_checksum              17890