data_2011427
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1204
_journal_page_last  1205
_publ_section_title
;
A ferrocenyl-substituted pseudotitanocene complex
;
loop_
_publ_author_name
  '\<St\<epni\<cka, Petr'
  "C\'isa\<rov\'a, Ivana"
  "Hor\'a\<cek, Michal"
  'Mach, Karel'
_chemical_formula_moiety  'C33 H52 Fe Si4 Ti'
_chemical_formula_sum  'C33 H52 Fe Si4 Ti'
_chemical_formula_structural
;
[{C6 H2 (Si (C H3)3)4 ((C5 H4) Fe (C5 H5)) C6 H2} (C5 H5) Ti]
;
_chemical_formula_iupac  '[Ti Fe (C5 H5)2 (C23 H42 Si4)]'
_chemical_formula_weight  664.86
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.1311(3)
_cell_length_b  12.2128(4)
_cell_length_c  14.3972(5)
_cell_angle_alpha  82.423(2)
_cell_angle_beta  80.855(3)
_cell_angle_gamma  82.344(2)
_cell_volume  1731.85(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  150.00(10)
_exptl_crystal_density_diffrn  1.275
_diffrn_ambient_temperature  150.00(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe  .14511(4)  .28230(3)  -.03723(3)  .02379(10) Uani d . 1 . . Fe
  Ti  .15141(4)  .25389(4)  .32259(3)  .01988(11) Uani d . 1 . . Ti
  Si1  .23909(7)  -.01216(5)  .25845(5)  .02212(15) Uani d . 1 . . Si
  Si2  .29817(7)  .52845(6)  .25463(5)  .02294(16) Uani d . 1 . . Si
  Si3  .39285(7)  .29434(6)  .45134(5)  .02224(15) Uani d . 1 . . Si
  Si4  .54741(7)  .17441(6)  .20397(5)  .02360(16) Uani d . 1 . . Si
  C1  .2684(2)  .13677(19)  .24157(17)  .0182(5) Uani d . 1 . . C
  C2  .2206(2)  .22693(19)  .17436(17)  .0182(5) Uani d . 1 . . C
  C3  .2414(2)  .3379(2)  .18442(17)  .0187(5) Uani d . 1 . . C
  C4  .2923(2)  .37379(19)  .26202(17)  .0191(5) Uani d . 1 . . C
  C5  .3424(2)  .28751(19)  .33351(17)  .0190(5) Uani d . 1 . . C
  C6  .3818(2)  .1719(2)  .29128(18)  .0199(5) Uani d . 1 . . C
  C7  -.0747(3)  .3415(3)  .3383(2)  .0356(7) Uani d . 1 . . C
  H7  -.1027  .3995  .2946  .043 Uiso calc R 1 . . H
  C8  -.0220(3)  .3525(3)  .4204(2)  .0344(7) Uani d . 1 . . C
  H8  -.0089  .4190  .4406  .041 Uiso calc R 1 . . H
  C9  .0078(3)  .2452(3)  .4671(2)  .0354(7) Uani d . 1 . . C
  H9  .0437  .2282  .5236  .042 Uiso calc R 1 . . H
  C10  -.0269(3)  .1681(2)  .4126(2)  .0343(7) Uani d . 1 . . C
  H10  -.0176  .0911  .4267  .041 Uiso calc R 1 . . H
  C11  -.0779(3)  .2282(3)  .3333(2)  .0336(6) Uani d . 1 . . C
  H11  -.1085  .1980  .2858  .040 Uiso calc R 1 . . H
  C12  .1433(2)  .2066(2)  .10011(18)  .0214(5) Uani d . 1 . . C
  C13  .0120(3)  .2590(2)  .08440(19)  .0264(6) Uani d . 1 . . C
  H13  -.0381  .3148  .1174  .032 Uiso calc R 1 . . H
  C14  -.0286(3)  .2114(3)  .0101(2)  .0352(7) Uani d . 1 . . C
  H14  -.1100  .2301  -.0135  .042 Uiso calc R 1 . . H
  C15  .0765(3)  .1303(2)  -.0217(2)  .0376(7) Uani d . 1 . . C
  H15  .0763  .0866  -.0699  .045 Uiso calc R 1 . . H
  C16  .1827(3)  .1275(2)  .0332(2)  .0286(6) Uani d . 1 . . C
  H16  .2639  .0818  .0266  .034 Uiso calc R 1 . . H
  C17  .2955(3)  .3838(2)  -.0656(2)  .0335(6) Uani d . 1 . . C
  H17  .3581  .3895  -.0262  .040 Uiso calc R 1 . . H
  C18  .1694(3)  .4482(2)  -.0670(2)  .0322(6) Uani d . 1 . . C
  H18  .1344  .5038  -.0286  .039 Uiso calc R 1 . . H
  C19  .1053(3)  .4136(3)  -.1368(2)  .0379(7) Uani d . 1 . . C
  H19  .0209  .4425  -.1522  .045 Uiso calc R 1 . . H
  C20  .1917(4)  .3277(3)  -.1790(2)  .0438(8) Uani d . 1 . . C
  H20  .1746  .2900  -.2271  .053 Uiso calc R 1 . . H
  C21  .3100(3)  .3090(3)  -.1344(2)  .0435(8) Uani d . 1 . . C
  H21  .3838  .2568  -.1483  .052 Uiso calc R 1 . . H
  C22  .2621(3)  -.0696(2)  .3831(2)  .0322(6) Uani d . 1 . . C
  H22A  .2474  -.1466  .3933  .039 Uiso calc R 1 . . H
  H22B  .1987  -.0289  .4266  .039 Uiso calc R 1 . . H
  H22C  .3519  -.0627  .3931  .039 Uiso calc R 1 . . H
  C23  .0671(3)  -.0350(2)  .2381(2)  .0354(7) Uani d . 1 . . C
  H23A  .0584  -.1131  .2479  .042 Uiso calc R 1 . . H
  H23B  .0544  -.0063  .1744  .042 Uiso calc R 1 . . H
  H23C  .0004  .0029  .2817  .042 Uiso calc R 1 . . H
  C24  .3647(3)  -.1026(2)  .1832(2)  .0393(7) Uani d . 1 . . C
  H24A  .3433  -.1779  .1957  .047 Uiso calc R 1 . . H
  H24B  .4533  -.0997  .1979  .047 Uiso calc R 1 . . H
  H24C  .3619  -.0766  .1176  .047 Uiso calc R 1 . . H
  C25  .1421(3)  .6045(2)  .3159(2)  .0361(7) Uani d . 1 . . C
  H25A  .0648  .5879  .2918  .043 Uiso calc R 1 . . H
  H25B  .1478  .6831  .3044  .043 Uiso calc R 1 . . H
  H25C  .1338  .5815  .3827  .043 Uiso calc R 1 . . H
  C26  .3169(3)  .5852(2)  .1261(2)  .0321(6) Uani d . 1 . . C
  H26A  .2425  .5689  .0985  .038 Uiso calc R 1 . . H
  H26B  .3994  .5515  .0937  .038 Uiso calc R 1 . . H
  H26C  .3184  .6643  .1203  .038 Uiso calc R 1 . . H
  C27  .4458(3)  .5632(2)  .3035(2)  .0303(6) Uani d . 1 . . C
  H27A  .5270  .5251  .2731  .036 Uiso calc R 1 . . H
  H27B  .4361  .5404  .3704  .036 Uiso calc R 1 . . H
  H27C  .4501  .6420  .2920  .036 Uiso calc R 1 . . H
  C28  .3690(3)  .1573(2)  .5252(2)  .0342(6) Uani d . 1 . . C
  H28A  .3944  .1588  .5864  .041 Uiso calc R 1 . . H
  H28B  .4241  .0985  .4944  .041 Uiso calc R 1 . . H
  H28C  .2762  .1446  .5323  .041 Uiso calc R 1 . . H
  C29  .5747(3)  .3108(2)  .4495(2)  .0325(6) Uani d . 1 . . C
  H29A  .5915  .3135  .5129  .039 Uiso calc R 1 . . H
  H29B  .5957  .3784  .4112  .039 Uiso calc R 1 . . H
  H29C  .6300  .2488  .4235  .039 Uiso calc R 1 . . H
  C30  .2851(3)  .4033(2)  .5190(2)  .0307(6) Uani d . 1 . . C
  H30A  .3157  .4030  .5789  .037 Uiso calc R 1 . . H
  H30B  .1932  .3876  .5295  .037 Uiso calc R 1 . . H
  H30C  .2914  .4751  .4833  .037 Uiso calc R 1 . . H
  C31  .6677(3)  .0615(3)  .2554(2)  .0376(7) Uani d . 1 . . C
  H31A  .6303  -.0079  .2633  .045 Uiso calc R 1 . . H
  H31B  .6830  .0786  .3157  .045 Uiso calc R 1 . . H
  H31C  .7514  .0560  .2134  .045 Uiso calc R 1 . . H
  C32  .5340(3)  .1444(3)  .0821(2)  .0353(7) Uani d . 1 . . C
  H32A  .4965  .0755  .0858  .042 Uiso calc R 1 . . H
  H32B  .6219  .1388  .0453  .042 Uiso calc R 1 . . H
  H32C  .4768  .2034  .0527  .042 Uiso calc R 1 . . H
  C33  .6208(3)  .3087(2)  .1885(2)  .0331(6) Uani d . 1 . . C
  H33A  .6301  .3284  .2494  .040 Uiso calc R 1 . . H
  H33B  .5625  .3658  .1579  .040 Uiso calc R 1 . . H
  H33C  .7076  .3012  .1504  .040 Uiso calc R 1 . . H
  H3  .198(3)  .397(2)  .141(2)  .021(7) Uiso d . 1 . . H
  H6  .399(3)  .112(2)  .341(2)  .023(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe  .02389(19)  .02537(19)  .0222(2)  -.00249(14)  -.00561(15)  -.00053(15)
  Ti  .0156(2)  .0209(2)  .0224(2)  -.00196(16)  -.00007(17)  -.00297(17)
  Si1  .0231(3)  .0164(3)  .0273(4)  -.0030(3)  -.0055(3)  -.0012(3)
  Si2  .0276(4)  .0172(3)  .0252(4)  -.0037(3)  -.0057(3)  -.0029(3)
  Si3  .0227(3)  .0234(3)  .0215(3)  -.0023(3)  -.0056(3)  -.0034(3)
  Si4  .0169(3)  .0257(4)  .0273(4)  -.0010(3)  -.0012(3)  -.0038(3)
  C1  .0166(11)  .0165(11)  .0212(12)  -.0013(9)  -.0036(9)  -.0007(9)
  C2  .0154(11)  .0197(11)  .0196(12)  -.0013(9)  -.0021(9)  -.0036(9)
  C3  .0174(11)  .0188(11)  .0191(12)  -.0007(9)  -.0017(9)  -.0013(9)
  C4  .0167(11)  .0184(11)  .0223(12)  -.0035(9)  -.0016(9)  -.0030(9)
  C5  .0167(11)  .0175(11)  .0229(12)  -.0015(9)  -.0038(9)  -.0027(9)
  C6  .0180(11)  .0189(11)  .0227(12)  -.0012(9)  -.0037(9)  -.0014(10)
  C7  .0181(13)  .0386(16)  .0450(18)  .0043(11)  .0006(12)  .0001(13)
  C8  .0246(14)  .0362(15)  .0398(17)  -.0007(11)  .0079(12)  -.0131(13)
  C9  .0277(14)  .0494(18)  .0255(14)  -.0027(13)  .0065(11)  -.0051(13)
  C10  .0227(13)  .0344(15)  .0404(17)  -.0065(11)  .0103(12)  .0006(13)
  C11  .0178(12)  .0414(16)  .0406(17)  -.0057(11)  .0011(11)  -.0056(13)
  C12  .0226(12)  .0204(11)  .0223(12)  -.0056(9)  -.0062(10)  .0004(10)
  C13  .0214(12)  .0319(14)  .0261(14)  -.0077(10)  -.0043(10)  .0019(11)
  C14  .0290(14)  .0441(17)  .0367(16)  -.0163(13)  -.0159(12)  .0062(13)
  C15  .0541(19)  .0327(15)  .0328(16)  -.0160(14)  -.0183(14)  -.0028(12)
  C16  .0368(15)  .0218(12)  .0292(14)  -.0016(11)  -.0113(12)  -.0040(11)
  C17  .0272(14)  .0364(15)  .0352(16)  -.0083(12)  -.0029(12)  .0042(12)
  C18  .0345(15)  .0258(13)  .0321(15)  -.0034(11)  .0003(12)  .0056(11)
  C19  .0388(16)  .0417(17)  .0299(16)  -.0040(13)  -.0098(13)  .0133(13)
  C20  .059(2)  .0508(19)  .0208(15)  -.0106(16)  -.0022(14)  -.0012(13)
  C21  .0334(16)  .0454(18)  .0429(19)  .0009(14)  .0106(14)  .0031(15)
  C22  .0337(15)  .0275(14)  .0346(16)  -.0082(11)  -.0071(12)  .0069(12)
  C23  .0342(15)  .0271(14)  .0490(19)  -.0118(12)  -.0162(14)  .0006(13)
  C24  .0475(18)  .0229(14)  .0454(18)  .0006(12)  -.0014(15)  -.0076(13)
  C25  .0404(16)  .0259(14)  .0412(17)  .0039(12)  -.0048(13)  -.0097(12)
  C26  .0442(17)  .0223(13)  .0319(15)  -.0106(12)  -.0107(13)  .0019(11)
  C27  .0382(15)  .0220(13)  .0335(15)  -.0101(11)  -.0104(12)  -.0007(11)
  C28  .0443(17)  .0334(15)  .0244(14)  -.0037(13)  -.0090(12)  .0029(12)
  C29  .0274(14)  .0375(15)  .0358(16)  -.0039(12)  -.0124(12)  -.0059(13)
  C30  .0335(15)  .0324(14)  .0279(14)  -.0028(11)  -.0048(12)  -.0097(12)
  C31  .0246(14)  .0385(16)  .0470(19)  .0038(12)  -.0040(13)  -.0042(14)
  C32  .0280(14)  .0452(17)  .0312(15)  -.0054(12)  .0049(12)  -.0090(13)
  C33  .0229(13)  .0360(15)  .0394(17)  -.0094(11)  .0022(12)  -.0030(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe C21 . 2.034(3) no
  Fe C20 . 2.040(3) no
  Fe C15 . 2.040(3) no
  Fe C16 . 2.043(3) no
  Fe C14 . 2.045(3) no
  Fe C13 . 2.046(3) no
  Fe C19 . 2.048(3) no
  Fe C17 . 2.048(3) no
  Fe C18 . 2.054(3) no
  Fe C12 . 2.068(2) no
  Ti C1 . 2.088(2) yes
  Ti C2 . 2.191(2) yes
  Ti C3 . 2.230(2) yes
  Ti C4 . 2.183(2) yes
  Ti C6 . 2.412(2) yes
  Ti C5 . 2.064(2) yes
  Ti C7 . 2.385(3) yes
  Ti C8 . 2.370(3) yes
  Ti C9 . 2.341(3) yes
  Ti C10 . 2.333(3) yes
  Ti C11 . 2.363(3) yes
  Si1 C1 . 1.860(2) no
  Si1 C23 . 1.874(3) no
  Si1 C24 . 1.875(3) no
  Si1 C22 . 1.877(3) no
  Si2 C27 . 1.869(3) no
  Si2 C25 . 1.877(3) no
  Si2 C26 . 1.878(3) no
  Si2 C4 . 1.886(2) no
  Si3 C5 . 1.863(3) no
  Si3 C29 . 1.875(3) no
  Si3 C30 . 1.879(3) no
  Si3 C28 . 1.883(3) no
  Si4 C33 . 1.863(3) no
  Si4 C32 . 1.868(3) no
  Si4 C31 . 1.872(3) no
  Si4 C6 . 1.931(3) no
  C1 C2 . 1.452(3) yes
  C1 C6 . 1.578(3) yes
  C2 C3 . 1.428(3) yes
  C2 C12 . 1.485(3) yes
  C3 C4 . 1.442(3) yes
  C3 H3 . 1.00(3) no
  C4 C5 . 1.471(3) yes
  C5 C6 . 1.588(3) yes
  C6 H6 .  .97(3) no
  C7 C11 . 1.400(4) no
  C7 C8 . 1.400(5) no
  C7 H7 .  .9300 no
  C8 C9 . 1.410(4) no
  C8 H8 .  .9300 no
  C9 C10 . 1.413(4) no
  C9 H9 .  .9300 no
  C10 C11 . 1.405(4) no
  C10 H10 .  .9300 no
  C11 H11 .  .9300 no
  C12 C16 . 1.429(4) no
  C12 C13 . 1.435(4) no
  C13 C14 . 1.422(4) no
  C13 H13 .  .9300 no
  C14 C15 . 1.416(5) no
  C14 H14 .  .9300 no
  C15 C16 . 1.428(4) no
  C15 H15 .  .9300 no
  C16 H16 .  .9300 no
  C17 C18 . 1.410(4) no
  C17 C21 . 1.413(5) no
  C17 H17 .  .9300 no
  C18 C19 . 1.415(4) no
  C18 H18 .  .9300 no
  C19 C20 . 1.411(5) no
  C19 H19 .  .9300 no
  C20 C21 . 1.425(5) no
  C20 H20 .  .9300 no
  C21 H21 .  .9300 no
  C22 H22A .  .9600 no
  C22 H22B .  .9600 no
  C22 H22C .  .9600 no
  C23 H23A .  .9600 no
  C23 H23B .  .9600 no
  C23 H23C .  .9600 no
  C24 H24A .  .9600 no
  C24 H24B .  .9600 no
  C24 H24C .  .9600 no
  C25 H25A .  .9600 no
  C25 H25B .  .9600 no
  C25 H25C .  .9600 no
  C26 H26A .  .9600 no
  C26 H26B .  .9600 no
  C26 H26C .  .9600 no
  C27 H27A .  .9600 no
  C27 H27B .  .9600 no
  C27 H27C .  .9600 no
  C28 H28A .  .9600 no
  C28 H28B .  .9600 no
  C28 H28C .  .9600 no
  C29 H29A .  .9600 no
  C29 H29B .  .9600 no
  C29 H29C .  .9600 no
  C30 H30A .  .9600 no
  C30 H30B .  .9600 no
  C30 H30C .  .9600 no
  C31 H31A .  .9600 no
  C31 H31B .  .9600 no
  C31 H31C .  .9600 no
  C32 H32A .  .9600 no
  C32 H32B .  .9600 no
  C32 H32C .  .9600 no
  C33 H33A .  .9600 no
  C33 H33B .  .9600 no
  C33 H33C .  .9600 no