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_2003893
_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 (C6 H7 )2 ]'
_chemical_formula_sum            'C12 H14 Fe'
_chemical_formula_weight         214.1
_chemical_name_systematic
;
 1,1'-Dimethylferrocene
;
_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                90.0
_cell_angle_beta                 103.25(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.190(2)
_cell_length_b                   7.466(2)
_cell_length_c                   10.839(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      19.9
_cell_volume                     960.2(4)
_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 SHELXL-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  0.0382
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1600
_diffrn_reflns_theta_max         23.4
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        '< 5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type
'semi-empirical, SHELXA-90 in SHELXL93 (Sheldrick, 1993)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       'flat block'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_method
'refined empirical isotropic (SHELXTL/PC; Sheldrick, 1990)'
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_obs          0.0434
_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) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0577
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          1002
_reflns_number_total             1369
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1056.cif
_cod_data_source_block           9349
_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 (12
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 (10
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 (75
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 (6
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) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        960.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003893