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_4106888
_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 H52 Dy2 Fe2 N8 O20, 6(C2 H3 N)'
_chemical_formula_sum            'C72 H70 Dy2 Fe2 N14 O20'
_chemical_formula_weight         1888.12
_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                70.567(4)
_cell_angle_beta                 79.101(4)
_cell_angle_gamma                67.143(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9912(6)
_cell_length_b                   12.8733(7)
_cell_length_c                   14.5474(8)
_cell_measurement_reflns_used    68334
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.49
_cell_volume                     1946.78(19)
_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      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56533
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0354P)^2^+0.5276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                9443
_reflns_number_total             10469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206941e_si_002_5.cif
_cod_data_source_block           amcb16dyy
_cod_original_cell_volume        1946.78(18)
_cod_database_code               4106888