Encapsulation of cyclooctatetraenyl dianion in an unusual organic/inorganic lanthanide triple-decker sandwich complex.
Lorenz, Volker; Blaurock, Steffen; Hrib, Cristian G.; Edelmann, Frank T.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6629–6631; doi:10.1039/c0dt00094a

data_7025983
_publ_section_title
;
 Encapsulation of cyclooctatetraenyl dianion in an unusual
 organic/inorganic lanthanide triple-decker sandwich complex.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6629
_journal_page_last               6631
_journal_paper_doi               10.1039/c0dt00094a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C64.5 H68 Li2 Nd O9.13 Si4'
_chemical_formula_weight         1259.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                90.00
_cell_formula_units_Z            32
_cell_length_a                   29.533(6)
_cell_length_b                   39.637(8)
_cell_length_c                   42.832(9)
_cell_measurement_reflns_used    383923
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      35.69
_cell_measurement_theta_min      1.90
_cell_volume                     50139(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      ' 1158 frames, detector distance = 110 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            357900
_diffrn_reflns_theta_full        35.53
_diffrn_reflns_theta_max         35.53
_diffrn_reflns_theta_min         1.90
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.02
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         28256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1150
_reflns_d_resolution_high        0.612
_reflns_d_resolution_low         10.708
_reflns_limit_h_max              47
_reflns_limit_h_min              0
_reflns_limit_k_max              64
_reflns_limit_k_min              0
_reflns_limit_l_max              69
_reflns_limit_l_min              0
_reflns_number_gt                10041
_reflns_number_total             28256
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            c0dt00094a.txt
_cod_data_source_block           2'
_cod_original_cell_volume        50139(17)
_cod_original_sg_symbol_H-M      Fddd
_cod_original_formula_sum        'C64.50 H68 Li2 Nd O9.13 Si4'
_cod_database_code               7025983