#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100148.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_8100148
loop_
_publ_author_name
'Dialer, Harald'
'Knizek, Jörg'
'Nöth, Heinrich'
'Beck, Wolfgang'
_publ_section_title
;
Crystal structure of di-μ-chloro-bis[chloro(η⁶-hexamethylbenzene)
ruthenium(II)] - 4-nitrophenol - chloroform (1:2:2), [RuCl₂(C₁₂H₁₈)]
₂ · 2C₆H₅NO₃ · 2CHCl₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              311
_journal_page_last               313
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C19 H24 Cl5 N O3 Ru'
_chemical_formula_weight         592.71
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.07740(10)
_cell_length_b                   10.24270(10)
_cell_length_c                   23.7091(3)
_cell_measurement_temperature    193(2)
_cell_volume                     4632.85(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.700
_refine_ls_R_factor_obs          0.0452
_refine_ls_wR_factor_obs         0.1095
_cod_database_code               8100148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.05218(2) 0.55194(4) 0.24812(2) 0.01762(11) Uani 1 4 a d . .
Ru2 Ru 0.19928(2) 0.45625(4) 0.34268(2) 0.01753(11) Uani 1 4 a d . .
Cl1 Cl 0.16201(7) 0.42827(13) 0.24426(7) 0.0226(3) Uani 1 4 a d . .
Cl2 Cl 0.08962(7) 0.58078(13) 0.34651(7) 0.0224(3) Uani 1 4 a d . .
Cl3 Cl 0.25531(9) 0.65805(15) 0.31307(8) 0.0295(3) Uani 1 4 a d . .
Cl4 Cl -0.00395(9) 0.35115(15) 0.27819(7) 0.0291(3) Uani 1 4 a d . .
Cl5 Cl -0.01549(12) -0.9507(2) -0.04984(11) 0.0521(6) Uani 1 4 a d . .
Cl6 Cl -0.07962(14) -0.7840(2) 0.03360(10) 0.0478(5) Uani 1 4 a d . .
Cl7 Cl 0.23886(13) 0.0580(2) 0.13610(13) 0.0606(7) Uani 1 4 a d . .
Cl8 Cl 0.1825(2) 0.2496(2) 0.05999(12) 0.0591(7) Uani 1 4 a d . .
Cl9 Cl 0.29353(14) 0.3195(3) 0.13665(12) 0.0680(8) Uani 1 4 a d . .
Cl10 Cl 0.03470(13) -0.6875(2) -0.03557(12) 0.0617(7) Uani 1 4 a d . .
O1 O 0.0645(3) 0.1828(5) 0.1819(3) 0.0398(12) Uani 1 4 a d . .
H1A H 0.0469(3) 0.2225(5) 0.2084(3) 0.060 Uiso 1 4 a calc R .
O2 O 0.1952(3) 0.8321(5) 0.4112(3) 0.0403(13) Uani 1 4 a d . .
H2A H 0.2131(3) 0.7903(5) 0.3855(3) 0.060 Uiso 1 4 a calc R .
O3 O -0.1694(5) -0.2251(8) 0.1260(5) 0.079(3) Uani 1 4 a d . .
O4 O -0.0925(5) -0.2741(7) 0.0646(3) 0.071(2) Uani 1 4 a d . .
O5 O 0.3483(4) 1.2984(6) 0.5283(3) 0.051(2) Uani 1 4 a d . .
O6 O 0.4286(4) 1.2439(7) 0.4690(4) 0.064(2) Uani 1 4 a d . .
N1 N -0.1139(4) -0.2082(7) 0.1035(3) 0.044(2) Uani 1 4 a d . .
N2 N 0.3706(4) 1.2283(7) 0.4899(3) 0.042(2) Uani 1 4 a d . .
C1 C 0.0614(4) 0.7615(6) 0.2315(4) 0.032(2) Uani 1 4 a d . .
C2 C -0.0079(4) 0.7319(6) 0.2494(4) 0.027(2) Uani 1 4 a d . .
C3 C -0.0484(3) 0.6339(7) 0.2222(3) 0.0267(13) Uani 1 4 a d . .
C4 C -0.0182(3) 0.5658(6) 0.1761(3) 0.0259(14) Uani 1 4 a d . .
C5 C 0.0514(3) 0.5933(7) 0.1577(3) 0.0263(14) Uani 1 4 a d . .
C6 C 0.0917(4) 0.6924(6) 0.1864(3) 0.0251(13) Uani 1 4 a d . .
C7 C 0.1029(5) 0.8656(7) 0.2629(4) 0.046(2) Uani 1 4 a d . .
H7A H 0.0746(13) 0.9425(23) 0.2672(24) 0.069 Uiso 1 4 a calc R .
H7B H 0.1444(18) 0.8867(45) 0.2420(14) 0.069 Uiso 1 4 a calc R .
H7C H 0.1158(29) 0.8333(24) 0.2995(11) 0.069 Uiso 1 4 a calc R .
C8 C -0.0388(5) 0.7994(9) 0.3011(4) 0.048(2) Uani 1 4 a d . .
H8A H -0.0856(13) 0.8283(57) 0.2928(10) 0.072 Uiso 1 4 a calc R .
H8B H -0.0103(20) 0.8732(39) 0.3110(17) 0.072 Uiso 1 4 a calc R .
H8C H -0.0400(32) 0.7391(21) 0.3321(8) 0.072 Uiso 1 4 a calc R .
C9 C -0.1212(4) 0.6007(8) 0.2416(4) 0.042(2) Uani 1 4 a d . .
H9A H -0.1546(4) 0.6334(53) 0.2148(13) 0.062 Uiso 1 4 a calc R .
H9B H -0.1296(12) 0.6399(50) 0.2778(12) 0.062 Uiso 1 4 a calc R .
H9C H -0.1259(11) 0.5077(8) 0.2446(25) 0.062 Uiso 1 4 a calc R .
C10 C -0.0600(5) 0.4598(7) 0.1466(4) 0.042(2) Uani 1 4 a d . .
H10A H -0.0995(18) 0.4982(10) 0.1278(21) 0.063 Uiso 1 4 a calc R .
H10B H -0.0761(26) 0.3975(32) 0.1739(5) 0.063 Uiso 1 4 a calc R .
H10C H -0.0307(10) 0.4167(38) 0.1194(18) 0.063 Uiso 1 4 a calc R .
C11 C 0.0841(5) 0.5168(8) 0.1094(3) 0.046(2) Uani 1 4 a d . .
H11A H 0.0649(24) 0.5466(41) 0.0742(4) 0.069 Uiso 1 4 a calc R .
H11B H 0.0741(27) 0.4255(11) 0.1140(14) 0.069 Uiso 1 4 a calc R .
H11C H 0.1339(6) 0.5300(47) 0.1094(16) 0.069 Uiso 1 4 a calc R .
C12 C 0.1661(4) 0.7210(9) 0.1694(4) 0.041(2) Uani 1 4 a d . .
H12A H 0.1663(4) 0.7703(49) 0.1350(13) 0.062 Uiso 1 4 a calc R .
H12B H 0.1908(9) 0.6404(9) 0.1638(24) 0.062 Uiso 1 4 a calc R .
H12C H 0.1887(10) 0.7704(48) 0.1986(11) 0.062 Uiso 1 4 a calc R .
C13 C 0.1587(4) 0.3226(6) 0.4072(3) 0.0259(13) Uani 1 4 a d . .
C14 C 0.2018(4) 0.4188(6) 0.4336(3) 0.0246(14) Uani 1 4 a d . .
C15 C 0.2715(3) 0.4430(6) 0.4138(3) 0.0241(13) Uani 1 4 a d . .
C16 C 0.2987(4) 0.3672(6) 0.3668(3) 0.0279(14) Uani 1 4 a d . .
C17 C 0.2561(4) 0.2711(6) 0.3403(4) 0.0253(14) Uani 1 4 a d . .
C18 C 0.1863(4) 0.2469(5) 0.3609(3) 0.021(2) Uani 1 4 a d . .
C19 C 0.0837(4) 0.3025(8) 0.4262(4) 0.040(2) Uani 1 4 a d . .
H19A H 0.0814(6) 0.2286(35) 0.4511(19) 0.060 Uiso 1 4 a calc R .
H19B H 0.0545(6) 0.2870(55) 0.3939(4) 0.060 Uiso 1 4 a calc R .
H19C H 0.0677(11) 0.3790(24) 0.4457(21) 0.060 Uiso 1 4 a calc R .
C20 C 0.1743(5) 0.5028(8) 0.4810(3) 0.038(2) Uani 1 4 a d . .
H20A H 0.1833(27) 0.4607(27) 0.5164(3) 0.057 Uiso 1 4 a calc R .
H20B H 0.1247(7) 0.5151(47) 0.4764(14) 0.057 Uiso 1 4 a calc R .
H20C H 0.1974(22) 0.5861(22) 0.4802(15) 0.057 Uiso 1 4 a calc R .
C21 C 0.3160(4) 0.5487(7) 0.4394(4) 0.037(2) Uani 1 4 a d . .
H21A H 0.3419(22) 0.5137(15) 0.4707(15) 0.056 Uiso 1 4 a calc R .
H21B H 0.2865(4) 0.6184(25) 0.4523(21) 0.056 Uiso 1 4 a calc R .
H21C H 0.3481(20) 0.5813(37) 0.4116(8) 0.056 Uiso 1 4 a calc R .
C22 C 0.3720(4) 0.3932(8) 0.3448(4) 0.042(2) Uani 1 4 a d . .
H22A H 0.3970(11) 0.3122(10) 0.3418(25) 0.063 Uiso 1 4 a calc R .
H22B H 0.3962(11) 0.4502(48) 0.3704(14) 0.063 Uiso 1 4 a calc R .
H22C H 0.3692(4) 0.4337(55) 0.3084(12) 0.063 Uiso 1 4 a calc R .
C23 C 0.2840(5) 0.1963(8) 0.2909(3) 0.045(2) Uani 1 4 a d . .
H23A H 0.2960(32) 0.1094(21) 0.3027(7) 0.067 Uiso 1 4 a calc R .
H23B H 0.3250(20) 0.2392(35) 0.2765(17) 0.067 Uiso 1 4 a calc R .
H23C H 0.2490(13) 0.1922(53) 0.2620(11) 0.067 Uiso 1 4 a calc R .
C24 C 0.1414(5) 0.1452(7) 0.3329(4) 0.047(2) Uani 1 4 a d . .
H24A H 0.1449(27) 0.0646(19) 0.3533(16) 0.070 Uiso 1 4 a calc R .
H24B H 0.1572(22) 0.1322(46) 0.2949(10) 0.070 Uiso 1 4 a calc R .
H24C H 0.0935(7) 0.1739(29) 0.3325(24) 0.070 Uiso 1 4 a calc R .
C30 C 0.0199(4) 0.0883(6) 0.1643(3) 0.0305(15) Uani 1 4 a d . .
C31 C -0.0449(4) 0.0662(6) 0.1899(3) 0.0307(15) Uani 1 4 a d . .
H31A H -0.0589(4) 0.1175(6) 0.2202(3) 0.037 Uiso 1 4 a calc R .
C32 C -0.0884(4) -0.0313(7) 0.1703(3) 0.033(2) Uani 1 4 a d . .
H32A H -0.1314(4) -0.0467(7) 0.1875(3) 0.039 Uiso 1 4 a calc R .
C33 C -0.0674(4) -0.1059(7) 0.1249(3) 0.032(2) Uani 1 4 a d . .
C34 C -0.0028(4) -0.0866(7) 0.0986(3) 0.035(2) Uani 1 4 a d . .
H34A H 0.0106(4) -0.1373(7) 0.0679(3) 0.042 Uiso 1 4 a calc R .
C35 C 0.0409(4) 0.0107(7) 0.1197(3) 0.032(2) Uani 1 4 a d . .
H35A H 0.0848(4) 0.0237(7) 0.1036(3) 0.039 Uiso 1 4 a calc R .
C40 C 0.2409(4) 0.9275(6) 0.4288(3) 0.031(2) Uani 1 4 a d . .
C41 C 0.3060(4) 0.9451(6) 0.4053(4) 0.0318(15) Uani 1 4 a d . .
H41A H 0.3212(4) 0.8909(6) 0.3762(4) 0.038 Uiso 1 4 a calc R .
C42 C 0.3490(4) 1.0444(7) 0.4252(3) 0.034(2) Uani 1 4 a d . .
H42A H 0.3930(4) 1.0581(7) 0.4093(3) 0.040 Uiso 1 4 a calc R .
C43 C 0.3256(4) 1.1232(7) 0.4691(3) 0.0296(15) Uani 1 4 a d . .
C44 C 0.2600(4) 1.1037(8) 0.4930(3) 0.037(2) Uani 1 4 a d . .
H44A H 0.2454(4) 1.1560(8) 0.5229(3) 0.044 Uiso 1 4 a calc R .
C45 C 0.2166(4) 1.0078(8) 0.4728(4) 0.040(2) Uani 1 4 a d . .
H45A H 0.1720(4) 0.9960(8) 0.4879(4) 0.048 Uiso 1 4 a calc R .
C50 C -0.0391(4) -0.7888(8) -0.0330(3) 0.033(2) Uani 1 4 a d . .
H50A H -0.0728(4) -0.7581(8) -0.0613(3) 0.040 Uiso 1 4 a calc R .
C51 C 0.2187(5) 0.2242(8) 0.1266(4) 0.039(2) Uani 1 4 a d . .
H51A H 0.1838(5) 0.2493(8) 0.1549(4) 0.047 Uiso 1 4 a 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 C2 2.171(6) . ?
Ru1 C4 2.177(6) . ?
Ru1 C3 2.183(6) . ?
Ru1 C5 2.184(7) . ?
Ru1 C6 2.187(6) . ?
Ru1 C1 2.189(6) . ?
Ru1 Cl4 2.426(2) . ?
Ru1 Cl1 2.4501(14) . ?
Ru1 Cl2 2.458(2) . ?
Ru2 C15 2.183(7) . ?
Ru2 C16 2.182(7) . ?
Ru2 C17 2.185(6) . ?
Ru2 C14 2.189(6) . ?
Ru2 C13 2.194(6) . ?
Ru2 C18 2.202(6) . ?
Ru2 Cl3 2.431(2) . ?
Ru2 Cl2 2.4519(14) . ?
Ru2 Cl1 2.456(2) . ?
Cl5 C50 1.764(8) . ?
Cl6 C50 1.760(9) . ?
Cl7 C51 1.760(9) . ?
Cl8 C51 1.742(9) . ?
Cl9 C51 1.747(9) . ?
Cl10 C50 1.750(8) . ?
O1 C30 1.355(9) . ?
O2 C40 1.373(9) . ?
O3 N1 1.198(12) . ?
O4 N1 1.212(10) . ?
O5 N2 1.235(10) . ?
O6 N2 1.224(11) . ?
N1 C33 1.465(9) . ?
N2 C43 1.462(10) . ?
C1 C6 1.408(11) . ?
C1 C2 1.421(11) . ?
C1 C7 1.522(10) . ?
C2 C3 1.421(10) . ?
C2 C8 1.526(12) . ?
C3 C4 1.420(10) . ?
C3 C9 1.501(10) . ?
C4 C5 1.425(10) . ?
C4 C10 1.518(10) . ?
C5 C6 1.443(10) . ?
C5 C11 1.523(10) . ?
C6 C12 1.503(10) . ?
C13 C14 1.428(9) . ?
C13 C18 1.443(10) . ?
C13 C19 1.513(10) . ?
C14 C15 1.430(9) . ?
C14 C20 1.510(10) . ?
C15 C16 1.454(10) . ?
C15 C21 1.504(9) . ?
C16 C17 1.423(10) . ?
C16 C22 1.515(10) . ?
C17 C18 1.441(10) . ?
C17 C23 1.497(10) . ?
C18 C24 1.503(10) . ?
C30 C35 1.382(11) . ?
C30 C31 1.395(10) . ?
C31 C32 1.378(10) . ?
C32 C33 1.379(11) . ?
C33 C34 1.394(11) . ?
C34 C35 1.393(11) . ?
C40 C41 1.374(11) . ?
C40 C45 1.408(11) . ?
C41 C42 1.390(10) . ?
C42 C43 1.391(10) . ?
C43 C44 1.388(11) . ?
C44 C45 1.372(11) . ?
