Silicon-bridged bis(cyclohexadienyl) iron complexes: the first structurally characterised [14]ferrocenophaneElectronic supplementary information (ESI) available: experimental details and NMR spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b107874g/
Hascall, Tony; Drewitt, Mark J.; O′Hare, Dermot; Chemical Communications  (2001) 2600–; doi:10.1039/b107874g

data_7114830
_publ_section_title
;
 Silicon-bridged bis(cyclohexadienyl) iron complexes: the first
 structurally characterised [14]ferrocenophaneElectronic supplementary
 information (ESI) available: experimental details and NMR spectroscopic
 data. See http://www.rsc.org/suppdata/cc/b1/b107874g/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2600
_journal_paper_doi               10.1039/b107874g
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H26 Fe1 Si1'
_chemical_formula_structural     'C18 H26 SI FE'
_chemical_formula_sum            'C18 H26 Fe Si'
_chemical_formula_weight         326.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-09-23T15:31:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.0030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5115(3)
_cell_length_b                   8.2107(2)
_cell_length_c                   16.9607(4)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_measurement_wavelength     0.71073
_cell_volume                     1697.67(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.569094E-1
_diffrn_orient_matrix_UB_12      -0.362396E-1
_diffrn_orient_matrix_UB_13      0.481149E-1
_diffrn_orient_matrix_UB_21      -0.573729E-1
_diffrn_orient_matrix_UB_22      -0.74482E-2
_diffrn_orient_matrix_UB_23      0.324625E-1
_diffrn_orient_matrix_UB_31      -0.140908E-1
_diffrn_orient_matrix_UB_32      -0.116037
_diffrn_orient_matrix_UB_33      -0.171105E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6818
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0052(15)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+1.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3422
_reflns_number_total             3853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107874g.txt
_cod_data_source_block           me2si
_cod_original_cell_volume        1697.66(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7114830