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_7114831
_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         'C36 H52 Fe2 Si2'
_chemical_formula_structural     'C36 H52 FE2 SI2'
_chemical_formula_sum            'C36 H52 Fe2 Si2'
_chemical_formula_weight         652.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_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             2001-08-30T15:11:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.1850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5970(10)
_cell_length_b                   15.9770(10)
_cell_length_c                   11.1060(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1643.4(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6425
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.979
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0016(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   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3359
_reflns_number_total             3749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107874g.txt
_cod_data_source_block           th168
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7114831