A Fan-Shaped Polynuclear Gd6Cu12 Amino Acid Cluster: A "Hollow" and Ferromagnetic [Gd6(μ3-OH)8] Octahedral Core Encapsulated by Six [Cu2] Glycinato Blade Fragments
Shengchang Xiang; Shengmin Hu; Tianlu Sheng; Ruibiao Fu; Xintao Wu; Xudong Zhang; Journal of the American Chemical Society 129 (2007) 15144–15146; doi:10.1021/ja0760832

data_4110278
_publ_section_title
;
 A Fan-Shaped Polynuclear Gd6Cu12 Amino Acid Cluster: A "Hollow" and
 Ferromagnetic [Gd6(\m3-OH)8] Octahedral Core Encapsulated by Six [Cu2]
 Glycinato Blade Fragments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15144
_journal_page_last               15146
_journal_paper_doi               10.1021/ja0760832
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C36 H145 Cl16 Cu12 Gd7 N18 O142'
_chemical_formula_weight         5533.13
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.640(2)
_cell_length_b                   17.640(2)
_cell_length_c                   45.187(11)
_cell_measurement_temperature    293(2)
_cell_volume                     12177(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            26748
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.744
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8073
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.316
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0644P)^2^+265.9399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4615
_reflns_number_total             4925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0760832si20071028_110211.cif
_cod_data_source_block           148
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4110278