#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003339
loop_
_publ_author_name
'Foucher, D. A.'
'Lough, A. J.'
'Manners, I.'
'Rasburn, J.'
'Vancso, J. G.'
_publ_section_title
;
 The First Unsymmetrically Substituted Ring-Tilted Silicon-Bridged
 [1]Ferrocenophane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              580
_journal_page_last               582
_journal_paper_doi               10.1107/S010827019401190X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H16 Fe Si'
_chemical_formula_weight         304.2
_chemical_name_systematic
;
 (1,1'-Ferrocenediyl)methylphenylsilane
;
_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                 100.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.205(2)
_cell_length_b                   7.282(2)
_cell_length_c                   11.022(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.2
_cell_measurement_theta_min      12.4
_cell_volume                     1436.1(5)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 Software (Siemens, 1993)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL/PC XLS (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL/PC XS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3293
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.00171(17)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_obs          0.0399
_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/[σ²(F) + 0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0501
_refine_ls_wR_factor_obs         0.0468
_reflns_number_observed          1968
_reflns_number_total             2906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1039.cif
_cod_data_source_block           structure
_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 (14
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 (16
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 (84
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 (10
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) + 0.0002F^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) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1436.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Fe 1 0.62845(3) 0.05776(6) 0.68328(4) 0.0389(2) Uani d . Fe
Si 1 0.7680(1) 0.0470(2) 0.6349(1) 0.0521(4) Uani d . Si
C(1) 1 0.6865(2) 0.2019(5) 0.5776(3) 0.049(1) Uani d . C
C(2) 1 0.6186(2) 0.1285(5) 0.5032(3) 0.056(1) Uani d . C
C(3) 1 0.5559(2) 0.1989(5) 0.5465(3) 0.057(1) Uani d . C
C(4) 1 0.5821(2) 0.3175(5) 0.6473(4) 0.057(2) Uani d . C
C(5) 1 0.6612(2) 0.3198(5) 0.6657(3) 0.050(1) Uani d . C
C(6) 1 0.7196(2) -0.0964(5) 0.7383(3) 0.047(1) Uani d . C
C(7) 1 0.6577(2) -0.2108(5) 0.6817(3) 0.051(1) Uani d . C
C(8) 1 0.5993(2) -0.1943(5) 0.7489(3) 0.051(1) Uani d . C
C(9) 1 0.6225(2) -0.0724(5) 0.8482(3) 0.052(1) Uani d . C
C(10) 1 0.6959(2) -0.0131(5) 0.8428(3) 0.046(1) Uani d . C
C(11) 1 0.8452(2) 0.1842(7) 0.7255(4) 0.061(2) Uani d . C
C(12) 1 0.8612(3) 0.3569(8) 0.6844(5) 0.096(2) Uani d . C
C(13) 1 0.9201(4) 0.4609(10) 0.7479(6) 0.127(3) Uani d . C
C(14) 1 0.9644(3) 0.3920(12) 0.8501(7) 0.116(3) Uani d . C
C(15) 1 0.9482(3) 0.2275(11) 0.8944(6) 0.105(3) Uani d . C
C(16) 1 0.8899(3) 0.1219(8) 0.8330(4) 0.082(2) Uani d . C
C(17) 1 0.7988(3) -0.0877(7) 0.5103(4) 0.083(2) Uani d . C
H(2A) 1 0.6170 0.0437 0.4361 0.093(4) Uiso d R H
H(3A) 1 0.5046 0.1670 0.5162 0.093(4) Uiso d R H
H(4A) 1 0.5521 0.3806 0.6970 0.093(4) Uiso d R H
H(5A) 1 0.6934 0.3878 0.7287 0.093(4) Uiso d R H
H(7A) 1 0.6569 -0.2834 0.6088 0.093(4) Uiso d R H
H(8A) 1 0.5512 -0.2517 0.7282 0.093(4) Uiso d R H
H(9A) 1 0.5933 -0.0316 0.9072 0.093(4) Uiso d R H
H(10A) 1 0.7255 0.0708 0.8987 0.093(4) Uiso d R H
H(12A) 1 0.8301 0.4053 0.6116 0.093(4) Uiso d R H
H(13A) 1 0.9295 0.5814 0.7189 0.093(4) Uiso d R H
H(14A) 1 1.0072 0.4605 0.8899 0.093(4) Uiso d R H
H(15A) 1 0.9782 0.1836 0.9697 0.093(4) Uiso d R H
H(16A) 1 0.8794 0.0044 0.8654 0.093(4) Uiso d R H
H(17A) 1 0.8512 -0.0682 0.5127 0.093(4) Uiso d R H
H(17B) 1 0.7897 -0.2159 0.5215 0.093(4) Uiso d R H
H(17C) 1 0.7712 -0.0483 0.4318 0.093(4) Uiso d R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
Si Si 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0817 0.0
Fe Fe 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3463 0.8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) Fe C(2) 42.2(2) no
C(1) Fe C(3) 69.8(2) no
C(2) Fe C(3) 40.2(2) no
C(1) Fe C(4) 69.6(2) no
C(2) Fe C(4) 67.8(2) no
C(3) Fe C(4) 39.80(10) no
C(1) Fe C(5) 41.7(2) no
C(2) Fe C(5) 68.9(2) no
C(3) Fe C(5) 67.90(10) no
C(4) Fe C(5) 40.4(2) no
C(1) Fe C(6) 88.5(2) no
C(2) Fe C(6) 110.9(2) no
C(3) Fe C(6) 151.1(2) no
C(4) Fe C(6) 148.5(2) no
C(5) Fe C(6) 108.4(2) no
C(1) Fe C(7) 109.4(2) no
C(2) Fe C(7) 102.3(2) no
C(3) Fe C(7) 127.00(10) no
C(4) Fe C(7) 166.80(10) no
C(5) Fe C(7) 145.9(2) no
C(6) Fe C(7) 42.10(10) no
C(1) Fe C(8) 149.3(2) no
C(2) Fe C(8) 125.70(10) no
C(3) Fe C(8) 121.3(2) no
C(4) Fe C(8) 138.6(2) no
C(5) Fe C(8) 165.30(10) no
C(6) Fe C(8) 69.5(2) no
C(7) Fe C(8) 40.1(2) no
C(1) Fe C(9) 150.10(10) no
C(2) Fe C(9) 165.2(2) no
C(3) Fe C(9) 137.1(2) no
C(4) Fe C(9) 119.9(2) no
C(5) Fe C(9) 125.50(10) no
C(6) Fe C(9) 69.7(2) no
C(7) Fe C(9) 67.8(2) no
C(8) Fe C(9) 39.80(10) no
C(1) Fe C(10) 109.80(10) no
C(2) Fe C(10) 148.0(2) no
C(3) Fe C(10) 163.7(2) no
C(4) Fe C(10) 124.00(10) no
C(5) Fe C(10) 100.50(10) no
C(6) Fe C(10) 41.90(10) no
C(7) Fe C(10) 69.00(10) no
C(8) Fe C(10) 67.90(10) no
C(9) Fe C(10) 40.5(2) no
C(1) Si C(6) 96.2(2) yes
C(1) Si C(11) 109.3(2) yes
C(6) Si C(11) 111.5(2) yes
C(1) Si C(17) 113.3(2) yes
C(6) Si C(17) 113.2(2) yes
C(11) Si C(17) 112.4(2) yes
Fe C(1) C(2) 69.6(2) no
Si C(1) C(2) 120.4(3) yes
Fe C(1) C(5) 69.6(2) no
Si C(1) C(5) 117.7(2) yes
C(2) C(1) C(5) 104.8(3) no
Fe C(2) C(1) 68.2(2) no
Fe C(2) C(3) 72.1(2) no
C(1) C(2) C(3) 109.4(3) no
Fe C(3) C(2) 67.7(2) no
Fe C(3) C(4) 69.9(2) no
C(2) C(3) C(4) 108.0(3) no
Fe C(4) C(3) 70.2(2) no
Fe C(4) C(5) 67.5(2) no
C(3) C(4) C(5) 107.8(4) no
Fe C(5) C(1) 68.7(2) no
Fe C(5) C(4) 72.1(2) no
C(1) C(5) C(4) 109.9(3) no
Fe C(6) Si 87.70(10) no
Fe C(6) C(7) 69.9(2) no
Si C(6) C(7) 118.3(3) yes
Fe C(6) C(10) 69.6(2) no
Si C(6) C(10) 119.6(3) yes
C(7) C(6) C(10) 105.2(3) no
Fe C(7) C(6) 68.1(2) no
Fe C(7) C(8) 71.9(2) no
C(6) C(7) C(8) 109.2(3) no
Fe C(8) C(7) 68.1(2) no
Fe C(8) C(9) 69.8(2) no
C(7) C(8) C(9) 108.4(3) no
Fe C(9) C(8) 70.4(2) no
Fe C(9) C(10) 67.7(2) no
C(8) C(9) C(10) 107.9(4) no
Fe C(10) C(6) 68.5(2) no
Fe C(10) C(9) 71.8(2) no
C(6) C(10) C(9) 109.3(3) no
Si C(11) C(12) 119.8(3) no
Si C(11) C(16) 123.4(4) no
C(12) C(11) C(16) 116.8(4) no
C(11) C(12) C(13) 121.2(5) no
C(12) C(13) C(14) 120.1(7) no
C(13) C(14) C(15) 119.6(6) no
C(14) C(15) C(16) 121.2(5) no
C(11) C(16) C(15) 120.9(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C(1) 2.007(4) yes
Fe C(2) 2.026(4) yes
Fe C(3) 2.083(4) yes
Fe C(4) 2.080(4) yes
Fe C(5) 2.019(4) yes
Fe C(6) 2.003(4) yes
Fe C(7) 2.028(4) yes
Fe C(8) 2.077(4) yes
Fe C(9) 2.071(4) yes
Fe C(10) 2.017(3) yes
Si C(1) 1.879(4) yes
Si C(6) 1.880(4) yes
Si C(11) 1.858(4) yes
Si C(17) 1.856(5) yes
C(1) C(2) 1.453(5) no
C(1) C(5) 1.434(5) no
C(2) C(3) 1.413(6) no
C(3) C(4) 1.418(5) no
C(4) C(5) 1.416(6) no
C(6) C(7) 1.447(5) no
C(6) C(10) 1.437(5) no
C(7) C(8) 1.407(6) no
C(8) C(9) 1.412(5) no
C(9) C(10) 1.416(6) no
C(11) C(12) 1.386(8) no
C(11) C(16) 1.385(6) no
C(12) C(13) 1.391(8) no
C(13) C(14) 1.356(9) no
C(14) C(15) 1.347(11) no
C(15) C(16) 1.382(8) no
