Heavy Ferrocene: A Sandwich Complex Containing Si and Ge Atoms
Vladimir Ya. Lee; Risa Kato; Akira Sekiguchi; Andreas Krapp; Gernot Frenking; Journal of the American Chemical Society 129 (2007) 10340–10341; doi:10.1021/ja0740162

data_4109828
_publ_section_title
;
 Heavy Ferrocene: A Sandwich Complex Containing Si and Ge Atoms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10340
_journal_page_last               10341
_journal_paper_doi               10.1021/ja0740162
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C45 H84 Fe Ge Si5'
_chemical_formula_weight         894.01
_chemical_name_systematic
; 
 (Me5C5)Fe[(t-Bu2MeSi)3PhGeSi2C2], Heavy Ferrocene 
;
_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                82.796(3)
_cell_angle_beta                 87.779(3)
_cell_angle_gamma                81.784(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9320(5)
_cell_length_b                   11.9290(6)
_cell_length_c                   21.9830(6)
_cell_measurement_reflns_used    25971
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.39
_cell_volume                     2556.9(2)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25971
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       plates
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0103(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0950P)^2^+1.1794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                8706
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0740162si20070603_072122.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2556.86(19)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109828