Slow magnetic relaxation mechanisms in erbium SIMs.
Silva, M. Ramos; Martín-Ramos, P; Coutinho, J. T.; Pereira, L. C. J.; Lavín, V; Martín, I R; Silva, P. S. Pereira; Martín-Gil, J; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1264–1272; doi:10.1039/c4dt02767a

data_7033102
_publ_section_title
;
 Slow magnetic relaxation mechanisms in erbium SIMs.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1264
_journal_page_last               1272
_journal_paper_doi               10.1039/c4dt02767a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C34 H20 Er F9 N2 O9'
_chemical_formula_weight         938.78
_chemical_name_systematic
; 
 Tris(4,4,4-trifluoro-1-(2-furyl)-1,3-butanedionate)
mono(2,2-bipyridine)erbium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.820(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.124(3)
_cell_length_b                   16.991(6)
_cell_length_c                   21.418(7)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9914
_cell_measurement_theta_min      2.3063
_cell_volume                     3562(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58504
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4901
_reflns_number_total             8884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt02767a2.cif
_cod_data_source_block           jmgerfuryl
_cod_depositor_comments          'Adding full bibliography for 7033102.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7033102