Lanthanide hydroxide cubane clusters anchoring ferrocenes: model compounds for fixation of organometallic fragments on a lanthanide oxide surface.
Baskar, Viswanathan; Roesky, Peter W.; Dalton transactions (Cambridge, England : 2003)  (2006) 676–679; doi:10.1039/b513469b

data_7006740
_publ_section_title
;
 Lanthanide hydroxide cubane clusters anchoring ferrocenes: model
 compounds for fixation of organometallic fragments on a lanthanide
 oxide surface.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              676
_journal_page_last               679
_journal_paper_doi               10.1039/b513469b
_journal_year                    2006
_chemical_formula_sum            'C194 H172 Fe8 Lu4 O20'
_chemical_formula_weight         3970.00
_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                81.718(3)
_cell_angle_beta                 81.397(3)
_cell_angle_gamma                79.664(3)
_cell_formula_units_Z            2
_cell_length_a                   16.5631(6)
_cell_length_b                   19.8519(6)
_cell_length_c                   25.6123(9)
_cell_measurement_temperature    173(2)
_cell_volume                     8132.0(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71538
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.6094
_exptl_absorpt_correction_T_min  0.2721
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.643
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.174
_refine_diff_density_max         3.029
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         34331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1018P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                25062
_reflns_number_total             34331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513469b.txt
_cod_data_source_block           2
_cod_database_code               7006740