A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and models.
Ferbinteanu, Marilena; Kajiwara, Takashi; Choi, Kwang-Yong; Nojiri, Hiroyuki; Nakamoto, Akio; Kojima, Norimichi; Cimpoesu, Fanica; Fujimura, Yuichi; Takaishi, Shinya; Yamashita, Masahiro; Journal of the American Chemical Society 128 (2006) 9008–9009; doi:10.1021/ja062399i

data_4101330
_publ_section_title
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 A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and
 models.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9008
_journal_page_last               9009
_journal_paper_doi               10.1021/ja062399i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C28.5 H31.5 Dy Fe N14.5 O26'
_chemical_formula_weight         1211.53
_chemical_name_systematic
; 
 ? 
;
_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                103.462(7)
_cell_angle_beta                 92.753(7)
_cell_angle_gamma                109.525(6)
_cell_formula_units_Z            2
_cell_length_a                   11.115(4)
_cell_length_b                   13.567(5)
_cell_length_c                   15.758(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2157.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15093
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_correction_T_min  0.3658
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.114
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+8.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                5511
_reflns_number_total             6258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062399isi20060419_012726.cif
_cod_data_source_block           DyFe_complex
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H31.50 Dy Fe N14.50 O26'
_cod_database_code               4101330