Spin relaxation in antiferromagnetic Fe-Fe dimers slowed down by anisotropic Dy(III) ions.
Mereacre, Valeriu; Klöwer, Frederik; Lan, Yanhua; Clérac, Rodolphe; Wolny, Juliusz A.; Schünemann, Volker; Anson, Christopher E.; Powell, Annie K.; Beilstein journal of nanotechnology 4 (2013) 807–814; doi:10.3762/bjnano.4.92

data_1517104
_publ_section_title
;
 Spin relaxation in antiferromagnetic Fe-Fe dimers slowed down by
 anisotropic Dy(III) ions.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              807
_journal_page_last               814
_journal_paper_doi               10.3762/bjnano.4.92
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C50 H100 Fe4 N10 O22 Y2, C6 H6 O'
_chemical_formula_sum            'C56 H106 Fe4 N10 O23 Y2'
_chemical_formula_weight         1688.72
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.162(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1485(18)
_cell_length_b                   16.4725(10)
_cell_length_c                   24.797(2)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.47
_cell_volume                     7673.6(11)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82403
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.122
_diffrn_reflns_theta_min         2.473
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_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
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_exptl_crystal_size_mid          0.240
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_refine_diff_density_min         -0.576
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15075
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0416
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0711P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11528
_reflns_number_total             15075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            FKFe4Y2.cif
_cod_data_source_block           FKFe4Y2
_cod_original_cell_volume        7673.5(11)
_cod_database_code               1517104
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.643
_shelxl_version_number           2013-2
_shelx_res_checksum              30934
_shelx_hkl_checksum              49610