#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009942.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_2009942
loop_
_publ_author_name
'Palmer, R. T.'
'Radonovich, L. J.'
'McCormick, F. B.'
_publ_section_title
;
 Ferrocenyltriphenylsilane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1201
_journal_paper_doi               10.1107/S0108270193014192
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H24 Fe Si'
_chemical_formula_weight         444.43
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 78.963(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.468(2)
_cell_length_b                   13.725(3)
_cell_length_c                   17.341(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      9.53
_cell_volume                     2211.8(8)
_diffrn_measurement_device       'Picker four circle'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6624
_diffrn_reflns_theta_max         29.33
_diffrn_standards_decay_%        '< 3\% in 129.9 h'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.7920
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.594
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3685
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3685
_reflns_number_total             6046
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1084.cif
_cod_data_source_block           cr1084_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2211.79
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H24 Fe1 Si'
_cod_database_code               2009942
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(01) .23333(4) .46933(3) .37169(2) 0.0397(2)
C(01) .0664(3) .4599(2) .31210(10) 0.0350(14)
C(02) .1638(3) .3799(2) .2926(2) 0.0413(16)
C(03) .1730(3) .3282(2) .3625(2) 0.053(2)
C(04) .0814(3) .3734(2) .4258(2) 0.0519(19)
C(05) .0153(3) .4541(2) .3953(2) 0.0422(16)
C(06) .3400(3) .5970(2) .3434(2) 0.053(2)
C(07) .4334(3) .5176(3) .3227(2) 0.060(2)
C(08) .4375(4) .4660(3) .3917(3) 0.074(3)
C(09) .3445(4) .5126(3) .4551(2) 0.072(3)
C(10) .2857(3) .5939(2) .4242(2) 0.059(2)
C(11) -.0946(3) .6485(2) .31400(10) 0.0359(15)
C(12) -.0257(3) .7195(2) .3508(2) 0.0410(16)
C(13) -.1017(3) .7854(2) .4030(2) 0.0477(18)
C(14) -.2493(4) .7821(2) .4197(2) 0.057(2)
C(15) -.3202(3) .7129(3) .3843(2) 0.063(2)
C(16) -.2438(3) .6477(2) .3316(2) 0.0511(19)
C(17) -.1134(3) .4969(2) .18780(10) 0.0370(15)
C(18) -.2080(3) .4241(2) .2199(2) 0.0468(18)
C(19) -.2991(3) .3800(2) .1771(2) 0.061(2)
C(20) -.2955(4) .4075(3) .1006(2) 0.073(3)
C(21) -.2052(4) .4798(3) .0676(2) 0.071(3)
C(22) -.1141(3) .5239(2) .1101(2) 0.054(2)
C(23) .1644(3) .6120(2) .18000(10) 0.0365(15)
C(24) .1571(3) .7080(2) .1566(2) 0.0460(17)
C(25) .2710(3) .7524(2) .1074(2) 0.055(2)
C(26) .3947(3) .7022(3) .0806(2) 0.059(2)
C(27) .4048(3) .6064(3) .1016(2) 0.065(2)
C(28) .2904(3) .5618(2) .1503(2) 0.0532(19)
Si(01) .00903(7) .55405(5) .24783(4) 0.0333(4)
H(02) .2141 .3641 .2413 ?
H(03) .2312 .2726 .3659 ?
H(04) .0661 .3534 .4792 ?
H(05) -.0520 .4973 .4254 ?
H(06) .3172 .6448 .3081 ?
H(07) .4848 .5018 .2717 ?
H(08) .4924 .4089 .3958 ?
H(09) .3249 .4923 .5085 ?
H(10) .2213 .6396 .4533 ?
H(12) .0764 .7231 .3390 ?
H(13) -.0520 .8326 .4277 ?
H(14) -.3023 .8275 .4554 ?
H(15) -.4224 .7101 .3960 ?
H(16) -.2945 .6012 .3068 ?
H(18) -.2093 .4041 .2724 ?
H(19) -.3640 .3309 .2008 ?
H(20) -.3565 .3758 .0709 ?
H(21) -.2050 .4999 .0152 ?
H(22) -.0507 .5739 .0867 ?
H(24) .0721 .7443 .1754 ?
H(25) .2631 .8183 .0922 ?
H(26) .4728 .7334 .0471 ?
H(27) .4908 .5711 .0830 ?
H(28) .2974 .4951 .1639 ?
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(02) C(01) C(05) 105.9(2) yes
C(02) C(01) Si(01) 129.9(2) yes
C(05) C(01) Si(01) 124.2(2) yes
C(03) C(02) C(01) 108.9(2) yes
C(04) C(03) C(02) 108.4(3) yes
C(03) C(04) C(05) 107.6(3) yes
C(04) C(05) C(01) 109.3(3) yes
C(10) C(06) C(07) 109.0(3) yes
C(08) C(07) C(06) 107.1(3) yes
C(07) C(08) C(09) 108.6(3) yes
C(10) C(09) C(08) 107.2(3) yes
C(06) C(10) C(09) 108.1(3) yes
C(16) C(11) C(12) 116.8(2) yes
C(18) C(17) C(22) 117.1(3) yes
C(24) C(23) C(28) 116.8(2) yes
C(01) Si(01) C(17) 109.10(10) yes
C(01) Si(01) C(23) 112.80(10) yes
C(01) Si(01) C(11) 107.00(10) yes
C(17) Si(01) C(23) 108.90(10) yes
C(17) Si(01) C(11) 108.80(10) yes
C(23) Si(01) C(11) 110.20(10) yes
C(08) Fe(01) C(07) 40.24(15) no
C(08) Fe(01) C(03) 106.45(13) no
C(08) Fe(01) C(09) 40.98(16) no
C(08) Fe(01) C(06) 67.37(14) no
C(08) Fe(01) C(05) 157.75(15) no
C(08) Fe(01) C(04) 121.18(14) no
C(08) Fe(01) C(02) 122.81(14) no
C(08) Fe(01) C(10) 67.78(14) no
C(08) Fe(01) C(01) 159.38(15) no
C(07) Fe(01) C(03) 122.05(13) no
C(07) Fe(01) C(09) 68.54(15) no
C(07) Fe(01) C(06) 40.43(12) no
C(07) Fe(01) C(05) 160.86(13) no
C(07) Fe(01) C(04) 157.02(14) no
C(07) Fe(01) C(02) 108.04(12) no
C(07) Fe(01) C(10) 68.10(13) no
C(07) Fe(01) C(01) 123.78(13) no
C(03) Fe(01) C(09) 121.69(15) no
C(03) Fe(01) C(06) 159.19(13) no
C(03) Fe(01) C(05) 68.24(12) no
C(03) Fe(01) C(04) 40.38(13) no
C(03) Fe(01) C(02) 40.83(11) no
C(03) Fe(01) C(10) 158.11(14) no
C(03) Fe(01) C(01) 69.25(11) no
C(09) Fe(01) C(06) 67.62(14) no
C(09) Fe(01) C(05) 121.99(14) no
C(09) Fe(01) C(04) 106.07(14) no
C(09) Fe(01) C(02) 158.59(14) no
C(09) Fe(01) C(10) 40.13(14) no
C(09) Fe(01) C(01) 158.49(14) no
C(06) Fe(01) C(05) 125.01(12) no
C(06) Fe(01) C(04) 160.01(13) no
C(06) Fe(01) C(02) 124.37(12) no
C(06) Fe(01) C(10) 40.09(13) no
C(06) Fe(01) C(01) 109.11(11) no
C(05) Fe(01) C(04) 40.85(11) no
C(05) Fe(01) C(02) 68.21(11) no
C(05) Fe(01) C(10) 108.63(12) no
C(05) Fe(01) C(01) 41.06(10) no
C(04) Fe(01) C(02) 68.39(12) no
C(04) Fe(01) C(10) 123.03(14) no
C(04) Fe(01) C(01) 69.39(11) no
C(02) Fe(01) C(10) 160.04(13) no
C(02) Fe(01) C(01) 40.97(10) no
C(10) Fe(01) C(01) 123.61(12) no
C(02) C(01) Fe(01) 69.14(14) no
C(05) C(01) Fe(01) 68.93(14) no
Si(01) C(01) Fe(01) 127.01(13) no
C(03) C(02) Fe(01) 69.31(16) no
C(03) C(02) C(05) 71.76(18) no
C(01) C(02) Fe(01) 69.90(14) no
C(04) C(03) Fe(01) 70.07(17) no
C(02) C(03) Fe(01) 69.85(15) no
C(03) C(04) Fe(01) 69.55(17) no
C(05) C(04) Fe(01) 69.42(15) no
C(04) C(05) Fe(01) 69.73(16) no
C(01) C(05) Fe(01) 70.02(14) no
C(10) C(06) Fe(01) 70.23(18) no
C(10) C(06) C(08) 72.6(2) no
C(07) C(06) Fe(01) 69.70(18) no
C(08) C(07) Fe(01) 69.72(19) no
C(06) C(07) Fe(01) 69.87(17) no
C(07) C(08) Fe(01) 70.05(18) no
C(09) C(08) Fe(01) 69.69(19) no
C(10) C(09) Fe(01) 70.27(17) no
C(08) C(09) Fe(01) 69.33(18) no
C(06) C(10) Fe(01) 69.68(17) no
C(09) C(10) Fe(01) 69.59(19) no
C(16) C(11) Si(01) 121.3(2) no
C(12) C(11) Si(01) 121.81(19) no
C(13) C(12) C(11) 121.8(3) no
C(14) C(13) C(12) 119.9(3) no
C(13) C(14) C(15) 119.6(3) no
C(14) C(15) C(16) 120.3(3) no
C(15) C(16) C(11) 121.5(3) no
C(18) C(17) Si(01) 120.0(2) no
C(22) C(17) Si(01) 122.8(2) no
C(19) C(18) C(17) 121.5(3) no
C(20) C(19) C(18) 119.8(3) no
C(20) C(21) C(19) 120.2(3) no
C(20) C(21) C(22) 120.2(3) no
C(21) C(22) C(17) 121.2(3) no
C(24) C(23) Si(01) 120.70(19) no
C(28) C(23) Si(01) 122.5(2) no
C(25) C(24) C(23) 121.6(3) no
C(26) C(25) C(24) 120.4(3) no
C(25) C(26) C(27) 119.6(3) no
C(26) C(27) C(28) 120.0(3) no
C(27) C(28) C(23) 121.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(01) C(01) 2.051(2) yes
Fe(01) C(02) 2.041(3) yes
Fe(01) C(03) 2.034(3) yes
Fe(01) C(04) 2.041(3) yes
Fe(01) C(05) 2.037(3) yes
Fe(01) C(06) 2.036(3) yes
Fe(01) C(07) 2.033(3) yes
Fe(01) C(08) 2.029(3) yes
Fe(01) C(09) 2.034(3) yes
Fe(01) C(10) 2.043(3) yes
C(01) C(02) 1.432(4) yes
C(01) C(05) 1.433(4) yes
C(01) Si(01) 1.854(2) yes
C(02) C(03) 1.422(4) yes
C(03) C(04) 1.406(4) yes
C(04) C(05) 1.423(4) yes
C(06) C(07) 1.406(4) yes
C(06) C(10) 1.398(4) yes
C(07) C(08) 1.397(5) yes
C(08) C(09) 1.422(6) yes
C(09) C(10) 1.399(5) yes
C(11) Si(01) 1.879(3) yes
C(17) Si(01) 1.871(3) yes
C(23) Si(01) 1.876(3) yes
C(11) C(16) 1.387(4) no
C(11) C(12) 1.393(3) no
C(12) C(13) 1.381(4) no
C(13) C(14) 1.373(4) no
C(14) C(15) 1.374(4) no
C(15) C(16) 1.381(4) no
C(17) C(18) 1.385(4) no
C(17) C(22) 1.399(4) no
C(18) C(19) 1.381(4) no
C(19) C(20) 1.373(5) no
C(20) C(21) 1.362(5) no
C(21) C(22) 1.377(4) no
C(23) C(24) 1.384(4) no
C(23) C(28) 1.388(4) no
C(24) C(25) 1.382(4) no
C(25) C(26) 1.362(4) no
C(26) C(27) 1.373(5) no
C(27) C(28) 1.382(4) no
