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_2003891
_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_compound_source        tetrahydrofuran
_chemical_formula_moiety         '[Fe (C8 H13 Si )2 ]Al Cl4 '
_chemical_formula_sum            'C16 H26 Al Cl4 Fe Si2'
_chemical_formula_weight         499.2
_chemical_name_systematic
;
 1,1'-Bis(trimethylsilyl)ferrocenium Aluminum Tetrachloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.154(2)
_cell_length_b                   15.059(3)
_cell_length_c                   14.641(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      17.3
_cell_volume                     2459.2(8)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'XCAD4 Siemens Software'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material  'XPUBL in SHELXTL-PC (Sheldrick, 1990)'
_computing_structure_refinement  'XLS3 in SHELXTL-PC (Sheldrick, 1990)'
_computing_structure_solution    'XS in SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.0279
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5482
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        'linear correction for 14% decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type
'XEMP in SHELXTL/PC (Sheldrick, 1990) using \y-scan data'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.00
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0022F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          3050
_reflns_number_total             5197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1056.cif
_cod_data_source_block           9348
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (18
times).

'_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 (14
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 (83
times).

'_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 (16
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0022F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0022F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2459.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003891