#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012735.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_2012735
loop_
_publ_author_name
'Jones, Peter G.'
'Hartig, Thorsten'
'Hopf, Henning'
_publ_section_title
;
Three ruthenocene derivatives:
(\h^5^-4,7-dimethylindenyl)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II),
(\h^5^-[2](4,7)indeno[2]paracyclophanyl)(\h^5^-pentamethylcyclopentadienyl)
ruthenium(II) and
bis(\h^5^-[2](4,7)indeno[2]paracyclophanyl)ruthenium(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m347
_journal_page_last               m350
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru (C10 H15) (C19 H17)]'
_chemical_formula_moiety         'C29 H32 Ru'
_chemical_formula_sum            'C29 H32 Ru'
_chemical_formula_weight         481.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.134(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.648(2)
_cell_length_b                   14.757(3)
_cell_length_c                   13.798(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2309.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.385
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru 0.397052(12) 0.575810(10) 0.176806(11) 0.03145(6) Uani d . 1 . . Ru
C1 0.4906(3) 0.92382(17) 0.1263(2) 0.0680(8) Uani d . 1 . . C
H1A 0.4647 0.9156 0.0549 0.082 Uiso calc R 1 . . H
H1B 0.4912 0.9883 0.1399 0.082 Uiso calc R 1 . . H
C2 0.4006(2) 0.87628(17) 0.1786(2) 0.0620(7) Uani d . 1 . . C
H2A 0.3774 0.9188 0.2242 0.074 Uiso calc R 1 . . H
H2B 0.3305 0.8604 0.1286 0.074 Uiso calc R 1 . . H
C3 0.44888(18) 0.79210(14) 0.23512(17) 0.0422(5) Uani d . 1 . . C
C3a 0.47379(16) 0.71415(13) 0.18143(15) 0.0347(4) Uani d . 1 . . C
C4 0.43159(18) 0.68667(14) 0.08096(15) 0.0405(4) Uani d . 1 . . C
H4 0.3722 0.7150 0.0343 0.049 Uiso calc R 1 . . H
C5 0.49519(19) 0.60907(14) 0.06387(15) 0.0425(5) Uani d . 1 . . C
H5 0.4854 0.5782 0.0038 0.051 Uiso calc R 1 . . H
C6 0.57674(18) 0.58600(13) 0.15385(17) 0.0408(5) Uani d . 1 . . C
H6 0.6286 0.5372 0.1629 0.049 Uiso calc R 1 . . H
C6a 0.56512(16) 0.65096(13) 0.22793(15) 0.0356(4) Uani d . 1 . . C
C7 0.63001(19) 0.66686(15) 0.32790(16) 0.0445(5) Uani d . 1 . . C
C8 0.5860(2) 0.73028(17) 0.38062(16) 0.0526(6) Uani d . 1 . . C
H8 0.6153 0.7332 0.4491 0.063 Uiso calc R 1 . . H
C9 0.4968(2) 0.79255(16) 0.33491(18) 0.0523(6) Uani d . 1 . . C
H9 0.4701 0.8350 0.3745 0.063 Uiso calc R 1 . . H
C10 0.7546(2) 0.63185(18) 0.3592(2) 0.0631(7) Uani d . 1 . . C
H10A 0.7551 0.5678 0.3433 0.076 Uiso calc R 1 . . H
H10B 0.7811 0.6379 0.4308 0.076 Uiso calc R 1 . . H
C11 0.8434(2) 0.6820(2) 0.3086(3) 0.0757(8) Uani d . 1 . . C
H11A 0.9122 0.6992 0.3592 0.091 Uiso calc R 1 . . H
H11B 0.8690 0.6407 0.2630 0.091 Uiso calc R 1 . . H
C12 0.7914(2) 0.76602(19) 0.2519(2) 0.0602(6) Uani d . 1 . . C
C13 0.7452(2) 0.76266(19) 0.1503(2) 0.0611(7) Uani d . 1 . . C
H13 0.7730 0.7197 0.1119 0.073 Uiso calc R 1 . . H
C14 0.6577(2) 0.82285(18) 0.10524(18) 0.0583(6) Uani d . 1 . . C
H14 0.6278 0.8197 0.0368 0.070 Uiso calc R 1 . . H
C15 0.6139(2) 0.88750(16) 0.16019(18) 0.0542(6) Uani d . 1 . . C
C16 0.6785(2) 0.90198(17) 0.25672(19) 0.0553(6) Uani d . 1 . . C
H16 0.6627 0.9526 0.2916 0.066 Uiso calc R 1 . . H
C17 0.7655(2) 0.84280(17) 0.30148(19) 0.0585(6) Uani d . 1 . . C
H17 0.8078 0.8542 0.3660 0.070 Uiso calc R 1 . . H
C18 0.1763(2) 0.4822(2) 0.01872(18) 0.0638(7) Uani d . 1 . . C
H18A 0.1129 0.4400 0.0158 0.077 Uiso calc R 1 . . H
H18B 0.2302 0.4588 -0.0184 0.077 Uiso calc R 1 . . H
H18C 0.1451 0.5391 -0.0093 0.077 Uiso calc R 1 . . H
C19 0.3743(3) 0.35263(16) 0.1445(2) 0.0639(7) Uani d . 1 . . C
H19A 0.4557 0.3439 0.1768 0.077 Uiso calc R 1 . . H
H19B 0.3665 0.3559 0.0738 0.077 Uiso calc R 1 . . H
H19C 0.3286 0.3027 0.1598 0.077 Uiso calc R 1 . . H
C20 0.4544(3) 0.4327(2) 0.3640(2) 0.0699(8) Uani d . 1 . . C
H20A 0.4153 0.3974 0.4052 0.084 Uiso calc R 1 . . H
H20B 0.4988 0.4802 0.4029 0.084 Uiso calc R 1 . . H
H20C 0.5067 0.3945 0.3377 0.084 Uiso calc R 1 . . H
C21 0.2956(3) 0.6053(2) 0.37816(19) 0.0668(7) Uani d . 1 . . C
H21A 0.2835 0.6682 0.3608 0.080 Uiso calc R 1 . . H
H21B 0.3707 0.5979 0.4237 0.080 Uiso calc R 1 . . H
H21C 0.2342 0.5848 0.4089 0.080 Uiso calc R 1 . . H
C22 0.1228(2) 0.6368(2) 0.1654(2) 0.0718(8) Uani d . 1 . . C
H22A 0.1023 0.6459 0.0947 0.086 Uiso calc R 1 . . H
H22B 0.1520 0.6924 0.1978 0.086 Uiso calc R 1 . . H
H22C 0.0542 0.6178 0.1877 0.086 Uiso calc R 1 . . H
C23 0.24018(18) 0.49602(15) 0.12551(15) 0.0419(5) Uani d . 1 . . C
C24 0.33080(19) 0.43906(13) 0.18064(16) 0.0417(5) Uani d . 1 . . C
C25 0.36433(19) 0.47335(15) 0.27971(15) 0.0434(5) Uani d . 1 . . C
C26 0.2932(2) 0.55080(15) 0.28601(16) 0.0447(5) Uani d . 1 . . C
C27 0.21610(19) 0.56524(15) 0.19054(17) 0.0442(5) Uani d . 1 . . C
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
Ru 0.03165(9) 0.02852(9) 0.03413(9) -0.00338(6) 0.00739(6) -0.00144(6)
C1 0.0758(18) 0.0433(14) 0.0765(18) -0.0057(12) -0.0001(15) 0.0124(13)
C2 0.0585(15) 0.0388(13) 0.0865(19) 0.0123(11) 0.0120(13) -0.0050(12)
C3 0.0391(10) 0.0342(10) 0.0561(12) -0.0010(8) 0.0163(9) -0.0073(9)
C3a 0.0328(9) 0.0298(9) 0.0424(10) -0.0048(8) 0.0102(8) -0.0016(8)
C4 0.0434(11) 0.0367(10) 0.0396(10) -0.0068(9) 0.0057(8) 0.0029(9)
C5 0.0528(12) 0.0390(10) 0.0395(10) -0.0118(9) 0.0185(9) -0.0078(9)
C6 0.0363(10) 0.0313(10) 0.0581(13) -0.0021(8) 0.0176(9) -0.0054(9)
C6a 0.0318(9) 0.0311(10) 0.0438(10) -0.0047(8) 0.0087(8) -0.0007(8)
C7 0.0448(11) 0.0385(11) 0.0462(12) -0.0087(9) 0.0018(9) 0.0012(9)
C8 0.0642(14) 0.0543(13) 0.0374(11) -0.0157(12) 0.0074(10) -0.0072(10)
C9 0.0599(14) 0.0460(13) 0.0573(14) -0.0066(11) 0.0266(11) -0.0177(10)
C10 0.0529(14) 0.0531(14) 0.0699(16) 0.0004(11) -0.0142(12) 0.0011(13)
C11 0.0406(13) 0.0729(18) 0.107(2) 0.0021(13) 0.0021(14) 0.0023(17)
C12 0.0371(12) 0.0622(15) 0.0801(17) -0.0139(11) 0.0107(11) -0.0042(14)
C13 0.0531(14) 0.0633(16) 0.0739(17) -0.0184(12) 0.0291(13) -0.0128(13)
C14 0.0658(16) 0.0632(15) 0.0475(13) -0.0272(13) 0.0163(11) -0.0024(12)
C15 0.0604(14) 0.0413(12) 0.0588(14) -0.0187(11) 0.0087(11) 0.0063(11)
C16 0.0629(15) 0.0413(12) 0.0595(14) -0.0170(11) 0.0095(12) -0.0060(11)
C17 0.0502(13) 0.0585(15) 0.0599(15) -0.0234(12) -0.0021(11) -0.0043(12)
C18 0.0541(14) 0.0853(19) 0.0491(13) -0.0233(14) 0.0056(11) -0.0052(13)
C19 0.0814(18) 0.0381(13) 0.0811(18) -0.0069(12) 0.0373(15) -0.0056(12)
C20 0.0766(19) 0.0716(18) 0.0567(15) 0.0036(14) 0.0052(14) 0.0210(13)
C21 0.086(2) 0.0673(16) 0.0535(15) -0.0103(15) 0.0304(14) -0.0124(13)
C22 0.0525(15) 0.0784(19) 0.088(2) 0.0180(14) 0.0229(14) 0.0069(16)
C23 0.0387(11) 0.0466(12) 0.0408(11) -0.0134(9) 0.0094(9) -0.0008(9)
C24 0.0462(11) 0.0335(10) 0.0486(12) -0.0103(9) 0.0173(9) -0.0005(9)
C25 0.0453(11) 0.0438(12) 0.0410(11) -0.0074(9) 0.0097(9) 0.0070(9)
C26 0.0482(12) 0.0470(12) 0.0427(11) -0.0086(10) 0.0185(10) -0.0022(9)
C27 0.0363(10) 0.0478(12) 0.0508(12) -0.0043(9) 0.0151(9) 0.0020(10)
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
Ru C3a . 2.2238(19) y
Ru C4 . 2.197(2) y
Ru C5 . 2.188(2) y
Ru C6 . 2.192(2) y
Ru C6a . 2.2209(19) y
Ru C23 . 2.154(2) y
Ru C24 . 2.165(2) y
Ru C25 . 2.166(2) y
Ru C26 . 2.168(2) y
Ru C27 . 2.164(2) y
C1 C15 . 1.504(4) ?
C1 C2 . 1.567(4) ?
C2 C3 . 1.506(3) ?
C3 C9 . 1.363(3) ?
C3 C3a . 1.433(3) ?
C3a C4 . 1.421(3) ?
C3a C6a . 1.450(3) ?
C4 C5 . 1.413(3) ?
C5 C6 . 1.423(3) ?
C6 C6a . 1.430(3) ?
C6a C7 . 1.434(3) ?
C7 C8 . 1.355(3) ?
C7 C10 . 1.509(3) ?
C8 C9 . 1.423(4) ?
C10 C11 . 1.559(4) ?
C11 C12 . 1.517(4) ?
C12 C13 . 1.385(4) ?
C12 C17 . 1.391(4) ?
C13 C14 . 1.388(4) ?
C14 C15 . 1.386(4) ?
C15 C16 . 1.390(3) ?
C16 C17 . 1.373(4) ?
C18 C23 . 1.506(3) ?
C19 C24 . 1.499(3) ?
C20 C25 . 1.503(3) ?
C21 C26 . 1.499(3) ?
C22 C27 . 1.499(3) ?
C23 C24 . 1.426(3) ?
C23 C27 . 1.429(3) ?
C24 C25 . 1.426(3) ?
C25 C26 . 1.426(3) ?
C26 C27 . 1.431(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?