Effect of Ligand Substitution on the Interaction Between Anisotropic Dy(III) Ions and57Fe Nuclei in Fe2Dy2 Coordination Clusters
Valeriu Mereacre; Amer Baniodeh; Christopher E. Anson; Annie K. Powell; Journal of the American Chemical Society 133 (2011) 15335–15337; doi:10.1021/ja206941e

data_4106885
_publ_section_title
;
 Effect of Ligand Substitution on the Interaction Between Anisotropic
 Dy(III) Ions and57Fe Nuclei in Fe2Dy2 Coordination Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15335
_journal_page_last               15337
_journal_paper_doi               10.1021/ja206941e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C60 H70 Dy2 Fe2 N2 O20, 2(C8 H8 O2), 2(C2 H3 N)'
_chemical_formula_sum            'C80 H92 Dy2 Fe2 N4 O24'
_chemical_formula_weight         1930.28
_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                61.979(6)
_cell_angle_beta                 87.646(7)
_cell_angle_gamma                80.384(7)
_cell_formula_units_Z            1
_cell_length_a                   11.5412(10)
_cell_length_b                   14.2757(13)
_cell_length_c                   14.4870(12)
_cell_measurement_reflns_used    19893
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.59
_cell_volume                     2075.5(3)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.498
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                7303
_reflns_number_total             8476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206941e_si_002_2.cif
_cod_data_source_block           ampt16dyx
_cod_database_code               4106885