#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100680.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_8100680
loop_
_publ_author_name
'de la Encarnacion, Esther'
'Pons, Josefina'
'Ros, Josep'
'Torres, M. Rosario'
_publ_section_title
;
Crystal structure of two isomers of dichloro(η⁶-1-isopropyl-
4-methyl-1,3-cyclohexadiene)(diphenylphosphinophenylethyne)ruthenium(II), 
RuCl₂(C₁₀H₁₄)[(C₆H₅)₂CC(C₆H₅)]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              375
_journal_page_last               378
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     RuCl~2~(C~10~H~14~)(P(C~6~H~5~)~2~CC(C~6~H~5~))
_chemical_formula_sum            'C30 H29 Cl2 P Ru'
_chemical_formula_weight         592.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.613(3)
_cell_angle_beta                 97.701(3)
_cell_angle_gamma                101.843(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9131(14)
_cell_length_b                   11.5445(18)
_cell_length_c                   13.542(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1347.6(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.460
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.05028(8) 0.31414(5) 0.87200(5) 0.0351(4) Uani 1 2 i d . . .
Cl1 Cl 0.8001(3) 0.3617(2) 0.83062(19) 0.0480(6) Uani 1 2 i d . . .
Cl2 Cl 1.1669(3) 0.49891(19) 0.80834(19) 0.0499(7) Uani 1 2 i d . . .
P1 P 1.0153(3) 0.22012(19) 0.71029(18) 0.0383(6) Uani 1 2 i d . . .
C1 C 1.0596(10) 0.3431(8) 1.0381(6) 0.040(2) Uani 1 2 i d . . .
H1 H 1.0101 0.4040 1.0641 0.048 Uiso 1 2 i calc R . .
C2 C 1.2058(10) 0.3762(8) 1.0159(7) 0.041(2) Uani 1 2 i d . . .
H2 H 1.2555 0.4607 1.0263 0.049 Uiso 1 2 i calc R . .
C3 C 1.2750(11) 0.3004(9) 0.9547(8) 0.051(3) Uani 1 2 i d . . .
C4 C 1.1837(11) 0.1863(8) 0.9240(7) 0.043(2) Uani 1 2 i d . . .
H4 H 1.2182 0.1374 0.8742 0.052 Uiso 1 2 i calc R . .
C5 C 1.0285(11) 0.1485(8) 0.9479(7) 0.044(2) Uani 1 2 i d . . .
H5 H 0.9613 0.0754 0.9145 0.052 Uiso 1 2 i calc R . .
C6 C 0.9650(10) 0.2278(7) 1.0038(6) 0.037(2) Uani 1 2 i d . . .
C7 C 0.8038(11) 0.1960(9) 1.0304(8) 0.051(3) Uani 1 2 i d . . .
H7 H 0.7615 0.2679 1.0283 0.061 Uiso 1 2 i calc R . .
C8 C 0.6920(12) 0.0999(10) 0.9591(9) 0.065(3) Uani 1 2 i d . . .
H8A H 0.6908 0.1229 0.8918 0.097 Uiso 1 2 i calc R . .
H8B H 0.5897 0.0905 0.9768 0.097 Uiso 1 2 i calc R . .
H8C H 0.7254 0.0262 0.9640 0.097 Uiso 1 2 i calc R . .
C9 C 0.8157(13) 0.1611(10) 1.1375(8) 0.064(3) Uani 1 2 i d . . .
H9A H 0.8696 0.0973 1.1440 0.095 Uiso 1 2 i calc R . .
H9B H 0.7135 0.1359 1.1547 0.095 Uiso 1 2 i calc R . .
H9C H 0.8714 0.2281 1.1816 0.095 Uiso 1 2 i calc R . .
C10 C 1.4343(13) 0.3395(11) 0.9287(9) 0.068(3) Uani 1 2 i d . . .
H10A H 1.5093 0.3418 0.9871 0.102 Uiso 1 2 i calc R . .
H10B H 1.4453 0.4172 0.9044 0.102 Uiso 1 2 i calc R . .
H10C H 1.4508 0.2846 0.8779 0.102 Uiso 1 2 i calc R . .
C11 C 0.9060(12) 0.0716(9) 0.7065(8) 0.052(3) Uani 1 2 i d . . .
C12 C 0.8346(12) -0.0255(9) 0.7139(9) 0.055(3) Uani 1 2 i d . . .
C13 C 0.7485(12) -0.1441(8) 0.7235(8) 0.050(3) Uani 1 2 i d . . .
C14 C 0.8034(18) -0.2416(11) 0.6908(11) 0.085(4) Uani 1 2 i d . . .
H14 H 0.8919 -0.2319 0.6600 0.102 Uiso 1 2 i calc R . .
C15 C 0.7198(18) -0.3558(10) 0.7061(12) 0.090(4) Uani 1 2 i d . . .
H15 H 0.7537 -0.4223 0.6845 0.108 Uiso 1 2 i calc R . .
C16 C 0.5898(16) -0.3705(10) 0.7520(10) 0.072(3) Uani 1 2 i d . . .
H16 H 0.5359 -0.4465 0.7606 0.086 Uiso 1 2 i calc R . .
C17 C 0.5401(15) -0.2756(11) 0.7847(10) 0.078(4) Uani 1 2 i d . . .
H17 H 0.4530 -0.2861 0.8169 0.093 Uiso 1 2 i calc R . .
C18 C 0.6192(13) -0.1602(10) 0.7704(9) 0.063(3) Uani 1 2 i d . . .
H18 H 0.5837 -0.0948 0.7927 0.076 Uiso 1 2 i calc R . .
C19 C 0.9175(11) 0.2749(9) 0.5995(8) 0.049(2) Uani 1 2 i d . . .
C20 C 0.8889(12) 0.3860(9) 0.6008(8) 0.050(2) Uani 1 2 i d . . .
H20 H 0.9158 0.4348 0.6598 0.061 Uiso 1 2 i calc R . .
C21 C 0.8198(15) 0.4281(12) 0.5150(10) 0.074(4) Uani 1 2 i d . . .
H21 H 0.8007 0.5044 0.5166 0.089 Uiso 1 2 i calc R . .
C22 C 0.7803(15) 0.3556(12) 0.4282(9) 0.072(3) Uani 1 2 i d . . .
H22 H 0.7349 0.3833 0.3706 0.086 Uiso 1 2 i calc R . .
C23 C 0.8072(17) 0.2420(13) 0.4255(9) 0.077(4) Uani 1 2 i d . . .
H23 H 0.7803 0.1930 0.3666 0.092 Uiso 1 2 i calc R . .
C24 C 0.8751(15) 0.2020(11) 0.5119(9) 0.068(3) Uani 1 2 i d . . .
H24 H 0.8924 0.1252 0.5110 0.081 Uiso 1 2 i calc R . .
C25 C 1.1938(11) 0.1999(8) 0.6691(7) 0.045(2) Uani 1 2 i d . . .
C26 C 1.2984(14) 0.3013(10) 0.6472(10) 0.074(4) Uani 1 2 i d . . .
H26 H 1.2729 0.3752 0.6530 0.089 Uiso 1 2 i calc R . .
C27 C 1.4365(15) 0.2930(13) 0.6176(12) 0.094(5) Uani 1 2 i d . . .
H27 H 1.5026 0.3609 0.6020 0.113 Uiso 1 2 i calc R . .
C28 C 1.4787(15) 0.1848(14) 0.6106(13) 0.099(5) Uani 1 2 i d . . .
H28 H 1.5719 0.1790 0.5892 0.119 Uiso 1 2 i calc R . .
C29 C 1.3803(18) 0.0852(14) 0.6361(14) 0.110(6) Uani 1 2 i d . . .
H29 H 1.4100 0.0126 0.6355 0.132 Uiso 1 2 i calc R . .
C30 C 1.2374(15) 0.0932(11) 0.6623(11) 0.082(4) Uani 1 2 i d . . .
H30 H 1.1699 0.0247 0.6756 0.098 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 2.163(8) . ?
Ru1 C3 2.199(9) . ?
Ru1 C5 2.197(9) . ?
Ru1 C6 2.229(8) . ?
Ru1 C2 2.230(9) . ?
Ru1 C1 2.247(9) . ?
Ru1 P1 2.352(3) . ?
Ru1 Cl1 2.405(2) . ?
Ru1 Cl2 2.423(2) . ?
P1 C11 1.784(10) . ?
P1 C25 1.810(10) . ?
P1 C19 1.836(10) . ?
C1 C2 1.359(13) . ?
C1 C6 1.441(12) . ?
C1 H1 0.9800 . ?
C2 C3 1.457(15) . ?
C2 H2 0.9800 . ?
C3 C4 1.410(14) . ?
C3 C10 1.494(14) . ?
C4 C5 1.447(13) . ?
C4 H4 0.9800 . ?
C5 C6 1.412(13) . ?
C5 H5 0.9800 . ?
C6 C7 1.505(13) . ?
C7 C8 1.532(15) . ?
C7 C9 1.519(15) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.186(14) . ?
C12 C13 1.446(13) . ?
C13 C14 1.393(16) . ?
C13 C18 1.373(16) . ?
C14 C15 1.414(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.341(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.358(14) . ?
C19 C24 1.385(15) . ?
C20 C21 1.396(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.369(15) . ?
C25 C26 1.409(14) . ?
C26 C27 1.364(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(19) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
