Design of Single-Molecule Magnets: Insufficiency of the Anisotropy Barrier as the Sole Criterion.
Pedersen, Kasper S.; Dreiser, Jan; Weihe, Høgni; Sibille, Romain; Johannesen, Heini V.; Sørensen, Mikkel A; Nielsen, Bjarne E.; Sigrist, Marc; Mutka, Hannu; Rols, Stephane; Bendix, Jesper; Piligkos, Stergios; Inorganic chemistry 54 (2015) 7600–7606; doi:10.1021/acs.inorgchem.5b01209

data_4344010
_publ_section_title
;
 Design of Single-Molecule Magnets: Insufficiency of the Anisotropy
 Barrier as the Sole Criterion.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7600
_journal_page_last               7606
_journal_paper_doi               10.1021/acs.inorgchem.5b01209
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C27 H27 N4 O3 Yb1'
_chemical_formula_sum            'C27 H27 N4 O3 Yb'
_chemical_formula_weight         628.58
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_audit_creation_date             2015-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   12.9293(4)
_cell_length_b                   12.9293(4)
_cell_length_c                   16.3080(6)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      33.45
_cell_measurement_theta_min      2.50
_cell_volume                     2360.92(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19581
_diffrn_reflns_theta_full        30.9927
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.3691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1260 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.4943.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7683
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1243.6689
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.3211
_refine_diff_density_min         -2.0007
_refine_diff_density_rms         0.2418
_refine_ls_d_res_high            0.6901
_refine_ls_d_res_low             8.1540
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0402
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0402
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+2.2055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                1853
_reflns_number_total             2515
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic5b01209_si_002.cif
_cod_data_source_block           mo_D8V748_0m_kasper
_cod_depositor_comments          'Adding full bibliography for 4344010.cif.'
_cod_database_code               4344010
_olex2_refinement_description
;
1. Others
 Fixed U13: Yb1(0) N2(0)
 Fixed U23: Yb1(0) N2(0)
 Fixed X: Yb1(0.666667) N2(0.666667)
 Fixed Y: Yb1(0.333333) N2(0.333333)
;
_olex2_submission_special_instructions 'No special instructions were received'