A Keplerate Magnetic Cluster Featuring an Icosidodecahedron of Ni(II) Ions Encapsulating a Dodecahedron of La(III) Ions
Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng; Journal of the American Chemical Society 129 (2007) 7016–7017; doi:10.1021/ja0726198

data_4109492
_publ_section_title
;
 A Keplerate Magnetic Cluster Featuring an Icosidodecahedron of Ni(II)
 Ions Encapsulating a Dodecahedron of La(III) Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7016
_journal_page_last               7017
_journal_paper_doi               10.1021/ja0726198
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C132 H204 La20 N36 Ni30 O216, 72 H2 O'
_chemical_formula_sum            'C132 H348 La20 N36 Ni30 O288'
_chemical_formula_weight         11587.96
_chemical_name_systematic
;
 ?
;
_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                   29.927(3)
_cell_length_b                   29.927(3)
_cell_length_c                   39.912(8)
_cell_measurement_reflns_used    7941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.15
_cell_volume                     30957(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            73125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.3384
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             17028
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
SQUEEZE removed 72 disordered water molecules per formula unit.  This value
is calculated based upon elemental analysis data.
;
_refine_diff_density_max         5.401
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0778P)^2^+306.3788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                10148
_reflns_number_total             12017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0726198rom20070415_080811.cif
_cod_data_source_block           squeeze
_cod_original_cell_volume        30958(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4109492