A unique tetranuclear ErIII4 cluster exhibiting field-induced single-molecule magnetism
Bong Ho Koo; Kwang Soo Lim; Dae Won Ryu; Woo Ram Lee; Eui Kwan Koh; Chang Seop Hong; Chem.Commun. 48 (2012) 2519–; doi:10.1039/c2cc17467g

data_7107420
_publ_section_title
;
 A unique tetranuclear ErIII4 cluster exhibiting field-induced
 single-molecule magnetism
;
_journal_name_full               Chem.Commun.
_journal_page_first              2519
_journal_paper_doi               10.1039/c2cc17467g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C96 H84 Gd4 N12 O12'
_chemical_formula_weight         2226.75
_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                69.947(4)
_cell_angle_beta                 79.251(5)
_cell_angle_gamma                63.093(4)
_cell_formula_units_Z            1
_cell_length_a                   13.4952(10)
_cell_length_b                   14.1163(9)
_cell_length_c                   15.6159(11)
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4765
_cell_measurement_theta_min      3.4775
_cell_volume                     2490.2(3)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.563
_refine_diff_density_min         -4.889
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.001
_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^+5.4940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                7940
_reflns_number_total             11840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17467g.txt
_cod_data_source_block           squeezedb
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7107420