1,1'-Bis(trimethylsilyl)ferrocenium Tetrachloroaluminate(1‒), 1,1'-Bis(trimethylsilyl)ferrocene and 1,1'-Dimethylferrocene
Foucher, D. A.; Honeyman, C. H.; Lough, A. J.; Manners, I.; Nelson, J. M.; Acta Crystallographica Section C 51 (1995) 1795–1799; doi:10.1107/S0108270195003155

data_2003892
_publ_section_title
;
 1,1'-Bis(trimethylsilyl)ferrocenium Tetrachloroaluminate(1--),
 1,1'-Bis(trimethylsilyl)ferrocene and 1,1'-Dimethylferrocene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1795
_journal_page_last               1799
_journal_paper_doi               10.1107/S0108270195003155
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Fe (C8 H13 Si)2 ]'
_chemical_formula_sum            'C16 H26 Fe Si2'
_chemical_formula_weight         330.40
_chemical_name_systematic
;
 1,1'-Bis(trimethylsilyl)ferrocene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.173(2)
_cell_length_b                   8.103(1)
_cell_length_c                   16.915(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      13.24
_cell_measurement_theta_min      4.46
_cell_volume                     841.9(3)
_computing_cell_refinement       'XSCANS Version 2.1 (Siemens, 1994)'
_computing_data_collection       'XSCANS Version 2.1 (Siemens, 1994)'
_computing_data_reduction        'XSCANS Version 2.1 (Siemens, 1994)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2652
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        '< 5'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type
'semi-empirical, SHELXA-90 in SHELXL93 (Sheldrick, 1993)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0501P)^2^ + 0.1976P] where
P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          2213
_reflns_number_total             2448
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1056.cif
_cod_data_source_block           s9451
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (91
time).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003892