#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012198
loop_
_publ_author_name
'Raubenheimer, Helgard G.'
'Stenzel, Oleg'
'Esterhuysen, Matthias W.'
_publ_section_title
;
Synthesis and structural characterization of
bis(2,4,7-trimethylindenyl)cobalt(II) and rac-1,1'-bis(2,4,7-trimethylindene)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1056
_journal_page_last               1059
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.47
_chemical_melting_point          445.15
_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                 102.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1229(4)
_cell_length_b                   9.6880(4)
_cell_length_c                   15.7045(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1797.59(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.162
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '172\%C' was changed to '445.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012198
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_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
C1' .32627(13) .41750(16) .04239(10) .0279(4) Uani d . 1 . . C
C2' .37242(14) .27708(16) .07574(10) .0318(4) Uani d . 1 . . C
C3' .47144(14) .29238(18) .13340(11) .0321(4) Uani d . 1 . . C
C4' .50410(13) .43735(17) .14293(10) .0283(4) Uani d . 1 . . C
C5' .59865(13) .50017(18) .19482(10) .0310(4) Uani d . 1 . . C
C6' .60693(15) .64328(19) .18761(11) .0349(4) Uani d . 1 . . C
C7' .52654(14) .71824(19) .12854(11) .0337(4) Uani d . 1 . . C
C8' .43161(13) .65562(17) .07589(10) .0278(4) Uani d . 1 . . C
C9' .42029(12) .51389(17) .08623(9) .0263(4) Uani d . 1 . . C
C1 .20819(12) .45156(18) .06305(10) .0285(4) Uani d . 1 . . C
C2 .20290(13) .42382(16) .15800(10) .0301(4) Uani d . 1 . . C
C3 .12171(13) .33183(18) .16064(11) .0322(4) Uani d . 1 . . C
C4 .06320(12) .28934(16) .07224(10) .0287(4) Uani d . 1 . . C
C5 -.02501(13) .19661(17) .04455(10) .0317(4) Uani d . 1 . . C
C6 -.06325(14) .18135(19) -.04575(11) .0365(4) Uani d . 1 . . C
C7 -.01900(14) .25960(18) -.10465(12) .0354(4) Uani d . 1 . . C
C8 .06907(13) .35400(17) -.07652(10) .0309(4) Uani d . 1 . . C
C9 .11181(12) .36429(16) .01299(10) .0285(4) Uani d . 1 . . C
C21' .31596(15) .14399(18) .04438(12) .0446(5) Uani d . 1 . . C
H2A' .3655 .0670 .0687 .067 Uiso calc R 1 . . H
H2B' .3007 .1408 -.0196 .067 Uiso calc R 1 . . H
H2C' .2445 .1367 .0634 .067 Uiso calc R 1 . . H
C51' .68845(14) .4180(2) .25575(11) .0444(5) Uani d . 1 . . C
H5A' .7436 .4811 .2909 .067 Uiso calc R 1 . . H
H5B' .7269 .3575 .2216 .067 Uiso calc R 1 . . H
H5C' .6533 .3620 .2944 .067 Uiso calc R 1 . . H
C81' .34786(14) .73807(17) .01021(11) .0371(4) Uani d . 1 . . C
H8A' .3209 .6825 -.0425 .056 Uiso calc R 1 . . H
H8B' .3845 .8219 -.0049 .056 Uiso calc R 1 . . H
H8C' .2836 .7636 .0353 .056 Uiso calc R 1 . . H
C21 .27482(14) .49640(19) .23449(10) .0386(4) Uani d . 1 . . C
H2A .2512 .4694 .2879 .058 Uiso calc R 1 . . H
H2B .2661 .5964 .2262 .058 Uiso calc R 1 . . H
H2C .3543 .4710 .2395 .058 Uiso calc R 1 . . H
C51 -.07702(14) .11717(18) .10792(11) .0426(5) Uani d . 1 . . C
H5A -.0183 .0631 .1469 .064 Uiso calc R 1 . . H
H5B -.1353 .0549 .0756 .064 Uiso calc R 1 . . H
H5C -.1113 .1817 .1425 .064 Uiso calc R 1 . . H
C81 .11204(14) .44128(18) -.14145(10) .0395(5) Uani d . 1 . . C
H8A .1342 .5322 -.1160 .059 Uiso calc R 1 . . H
H8B .0522 .4521 -.1945 .059 Uiso calc R 1 . . H
H8C .1777 .3963 -.1562 .059 Uiso calc R 1 . . H
H1' .3159(11) .4216(14) -.0213(9) .022(4) Uiso d . 1 . . H
H3' .5160(13) .2192(16) .1627(10) .036(5) Uiso d . 1 . . H
H6' .6729(14) .6948(17) .2269(10) .046(5) Uiso d . 1 . . H
H7' .5360(12) .8199(17) .1219(9) .030(4) Uiso d . 1 . . H
H1 .1941(12) .5510(16) .0498(9) .029(4) Uiso d . 1 . . H
H3 .1029(12) .2972(15) .2164(10) .036(4) Uiso d . 1 . . H
H6 -.1254(14) .1129(16) -.0662(10) .044(5) Uiso d . 1 . . H
H7 -.0531(13) .2474(15) -.1687(11) .040(5) 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
C1' .0277(9) .0279(10) .0285(9) .0015(7) .0071(8) -.0019(8)
C2' .0324(10) .0279(10) .0395(10) .0009(8) .0174(8) -.0008(8)
C3' .0302(10) .0309(11) .0375(10) .0061(8) .0123(8) .0065(8)
C4' .0279(9) .0321(10) .0274(8) .0030(8) .0115(7) .0014(8)
C5' .0247(9) .0414(11) .0278(8) .0010(8) .0079(7) -.0001(8)
C6' .0280(9) .0433(12) .0338(10) -.0046(9) .0078(8) -.0090(9)
C7' .0337(10) .0288(10) .0422(10) -.0046(9) .0158(9) -.0065(9)
C8' .0265(9) .0284(9) .0313(9) .0017(8) .0121(7) -.0010(8)
C9' .0245(8) .0296(9) .0269(8) -.0003(7) .0099(7) -.0025(7)
C1 .0265(9) .0267(10) .0325(9) .0009(8) .0069(8) -.0005(8)
C2 .0288(9) .0309(10) .0311(9) .0054(8) .0076(7) -.0035(8)
C3 .0312(9) .0361(10) .0309(9) .0050(8) .0101(8) .0026(8)
C4 .0239(9) .0293(10) .0332(9) .0053(8) .0067(8) -.0007(8)
C5 .0244(9) .0319(10) .0389(10) .0023(8) .0074(8) .0017(8)
C6 .0251(9) .0373(11) .0457(11) -.0005(9) .0047(8) -.0071(9)
C7 .0271(9) .0450(12) .0321(10) .0049(9) .0025(8) -.0039(9)
C8 .0246(8) .0338(10) .0341(9) .0070(8) .0062(8) -.0026(8)
C9 .0239(8) .0284(9) .0330(9) .0048(7) .0064(7) -.0024(8)
C21' .0404(10) .0301(11) .0652(13) -.0019(9) .0157(10) -.0059(9)
C51' .0333(10) .0607(13) .0377(10) -.0006(10) .0047(8) .0080(9)
C81' .0360(10) .0306(10) .0466(11) .0020(8) .0135(9) .0027(8)
C21 .0373(10) .0431(11) .0363(9) -.0029(9) .0096(8) -.0088(9)
C51 .0350(10) .0415(12) .0510(11) -.0056(9) .0091(9) .0049(9)
C81 .0352(10) .0501(12) .0335(9) .0037(9) .0079(8) .0031(9)
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
C1' C9' . 1.515(2) yes
C1' C2' . 1.519(2) yes
C1' C1 . 1.572(2) yes
C1' H1' . .980(13) ?
C2' C3' . 1.340(2) yes
C2' C21' . 1.491(2) yes
C3' C4' . 1.458(2) yes
C3' H3' . .946(16) ?
C4' C5' . 1.389(2) ?
C4' C9' . 1.404(2) yes
C5' C6' . 1.396(2) ?
C5' C51' . 1.506(2) ?
C6' C7' . 1.390(2) ?
C6' H6' . 1.024(17) ?
C7' C8' . 1.396(2) ?
C7' H7' . 1.000(16) ?
C8' C9' . 1.393(2) ?
C8' C81' . 1.505(2) ?
C1 C9 . 1.512(2) yes
C1 C2 . 1.531(2) yes
C1 H1 . .993(15) ?
C2 C3 . 1.335(2) yes
C2 C21 . 1.493(2) yes
C3 C4 . 1.469(2) yes
C3 H3 . 1.010(15) ?
C4 C5 . 1.390(2) ?
C4 C9 . 1.409(2) yes
C5 C6 . 1.398(2) ?
C5 C51 . 1.504(2) ?
C6 C7 . 1.393(2) ?
C6 H6 . 1.001(17) ?
C7 C8 . 1.400(2) ?
C7 H7 . 1.006(16) ?
C8 C9 . 1.389(2) ?
C8 C81 . 1.505(2) ?
C21' H2A' . .9800 ?
C21' H2B' . .9800 ?
C21' H2C' . .9800 ?
C51' H5A' . .9800 ?
C51' H5B' . .9800 ?
C51' H5C' . .9800 ?
C81' H8A' . .9800 ?
C81' H8B' . .9800 ?
C81' H8C' . .9800 ?
C21 H2A . .9800 ?
C21 H2B . .9800 ?
C21 H2C . .9800 ?
C51 H5A . .9800 ?
C51 H5B . .9800 ?
C51 H5C . .9800 ?
C81 H8A . .9800 ?
C81 H8B . .9800 ?
C81 H8C . .9800 ?