The First Linear, Homoleptic Triple-Decker Sandwich Complex of an f-Element: A Molecular Model for Organolanthanide Nanowires†
Lorenz, Volker; Blaurock, Steffen; Hrib, Cristian G.; Edelmann, Frank T.; Organometallics 29 (2010) 4787–; doi:10.1021/om1004385

data_4066394
_publ_section_title
;
 The First Linear, Homoleptic Triple-Decker Sandwich Complex of an
 f-Element: A Molecular Model for Organolanthanide Nanowires&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4787
_journal_paper_doi               10.1021/om1004385
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C47 H82 Nd2 Si6'
_chemical_formula_weight         1104.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.6801(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2914(3)
_cell_length_b                   17.2442(3)
_cell_length_c                   24.3534(4)
_cell_measurement_reflns_used    92727
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      34.58
_cell_measurement_theta_min      1.95
_cell_volume                     5445.65(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL v5.0'
_computing_publication_material  'Bruker SHELXTL v5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45491
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.759
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+4.6702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                9565
_reflns_number_total             11010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1004385_si_001.cif
_cod_data_source_block           ip33
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4066394