Magnetic Anisotropy of Dysprosium(III) in a Low-Symmetry Environment: A Theoretical and Experimental Investigation
Kevin Bernot; Javier Luzon; Lapo Bogani; Mael Etienne; Claudio Sangregorio; Muralidharan Shanmugam; Andrea Caneschi; Roberta Sessoli; Dante Gatteschi; Journal of the American Chemical Society 131 (2009) 5573–5579; doi:10.1021/ja8100038

data_4104217
_publ_contact_author_address
; Dipartimento di Chimica
  Universit\`a di Firenze
  Via della Lastruccia, 3
  I-50019 Sesto fiorentino (FI)
  Italy
;
_publ_contact_author_email       dante.gatteschi@unifi.it
_publ_contact_author_fax         '39 0554573285'
_publ_contact_author_name        'Dante Gatteschi'
_publ_contact_author_phone       '39 0554573372'
_publ_section_title
;
 Magnetic Anisotropy of Dysprosium(III) in a Low-Symmetry Environment: A
 Theoretical and Experimental Investigation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5573
_journal_page_last               5579
_journal_paper_doi               10.1021/ja8100038
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C45 H45 Dy F18 N4 O12'
_chemical_formula_sum            'C45 H45 Dy F18 N4 O12'
_chemical_formula_weight         1338.35
_chemical_name_common            Dy(hfac)3(NITPhOEt)2
_chemical_name_systematic
;
Tris(hexafluoroacetylacetonate)
bis(2,4'-ethoxophenyl-4,4,5,5,-tetramethylimidazolidine
-3-oxide-1-oxyl) dysprosium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.111(2)
_cell_angle_beta                 103.836(5)
_cell_angle_gamma                111.260(8)
_cell_formula_units_Z            2
_cell_length_a                   12.259(5)
_cell_length_b                   14.235(4)
_cell_length_c                   17.560(1)
_cell_measurement_reflns_used    47968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      3.87
_cell_volume                     2683.6(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_computing_molecular_graphics    'Diamond 3.0a (K. Brandenburg, 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; SIR-2004 (M.C.Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, R. Spagna, 2005)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47968
_diffrn_reflns_theta_full        32.06
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
        'abspack(Crysalis RED,Oxford diffraction Ltd.)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.849
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         17039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                9849
_reflns_number_total             17039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8100038_si_001.cif
_cod_data_source_block           raccoltaabs2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4104217