#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100616.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_7100616
loop_
_publ_author_name
'Perez, Julio'
'Laura Ion'
'Richard A. Kowenicki'
'M. McPartlin'
'Dolores Morales'
'Lucia Riera'
'V. Riera'
_publ_section_title
;
ruthenium biimidazole complexes as anion receptors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510016j
_journal_year                    2006
_chemical_formula_moiety         'C16 H20 Cl Ru, 2Cl, 0.5(C1 H2 CL2), H2 O1'
_chemical_formula_sum            'C16.5 H23 Cl3 N4 O Ru'
_chemical_formula_weight         500.81
_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                104.49(3)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                110.07(3)
_cell_formula_units_Z            4
_cell_length_a                   11.094(2)
_cell_length_b                   12.523(3)
_cell_length_c                   17.560(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2193.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.516
_cod_original_formula_sum        'C16.50 H23 Cl3 N4 O Ru'
_cod_database_code               7100616
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.96975(7) 0.47887(7) 0.78317(4) 0.0312(3) Uani 1 1 d . . .
Cl1 Cl 0.8743(2) 0.2897(2) 0.80805(15) 0.0436(6) Uani 1 1 d . . .
N1 N 0.5362(7) 0.3387(6) 0.4091(4) 0.0303(18) Uani 1 1 d . . .
C1 C 0.1500(8) 0.0873(8) 0.3421(5) 0.033(2) Uani 1 1 d . . .
Ru2 Ru 0.35976(7) 0.19522(6) 0.37245(4) 0.0279(3) Uani 1 1 d . . .
C2 C 0.1715(8) 0.2121(8) 0.3550(6) 0.036(2) Uani 1 1 d . . .
H2 H 0.1277 0.2471 0.3910 0.043 Uiso 1 1 calc R . .
Cl3 Cl 0.3539(2) 0.22405(19) 0.51302(13) 0.0349(6) Uani 1 1 d . . .
N3 N 0.4947(7) 0.1173(6) 0.3898(5) 0.0333(19) Uani 1 1 d . . .
C3 C 0.2557(9) 0.2799(8) 0.3149(6) 0.035(2) Uani 1 1 d . . .
H3 H 0.2659 0.3592 0.3242 0.042 Uiso 1 1 calc R . .
N2 N 0.7439(8) 0.4120(7) 0.4565(5) 0.037(2) Uani 1 1 d . . .
H2A H 0.8203 0.4158 0.4722 0.044 Uiso 1 1 calc R . .
N4 N 0.6903(8) 0.1314(7) 0.4319(5) 0.040(2) Uani 1 1 d . . .
H4A H 0.7721 0.1619 0.4494 0.048 Uiso 1 1 calc R . .
C4 C 0.3277(9) 0.2330(9) 0.2596(6) 0.042(3) Uani 1 1 d . . .
C5 C 0.3055(10) 0.1110(9) 0.2454(5) 0.041(3) Uani 1 1 d . . .
H5 H 0.3495 0.0767 0.2092 0.049 Uiso 1 1 calc R . .
C6 C 0.2176(8) 0.0395(8) 0.2852(5) 0.034(2) Uani 1 1 d . . .
H6 H 0.2042 -0.0408 0.2735 0.041 Uiso 1 1 calc R . .
C7 C 0.0659(9) 0.0201(8) 0.3909(6) 0.040(2) Uani 1 1 d . . .
H7 H 0.0733 0.0761 0.4427 0.048 Uiso 1 1 calc R . .
C8 C -0.0760(10) -0.0292(10) 0.3517(8) 0.062(3) Uani 1 1 d . . .
H8A H -0.1298 -0.0731 0.3831 0.094 Uiso 1 1 calc R . .
H8B H -0.0850 -0.0806 0.2993 0.094 Uiso 1 1 calc R . .
H8C H -0.1022 0.0352 0.3482 0.094 Uiso 1 1 calc R . .
C9 C 0.1057(10) -0.0794(10) 0.4057(7) 0.053(3) Uani 1 1 d . . .
H9A H 0.1943 -0.0469 0.4311 0.079 Uiso 1 1 calc R . .
H9B H 0.0971 -0.1369 0.3559 0.079 Uiso 1 1 calc R . .
H9C H 0.0507 -0.1169 0.4394 0.079 Uiso 1 1 calc R . .
C10 C 0.4266(11) 0.3102(11) 0.2217(7) 0.061(3) Uani 1 1 d . . .
H10A H 0.4281 0.3898 0.2388 0.092 Uiso 1 1 calc R . .
H10B H 0.4043 0.2804 0.1649 0.092 Uiso 1 1 calc R . .
H10C H 0.5106 0.3099 0.2372 0.092 Uiso 1 1 calc R . .
N11 N 1.1002(7) 0.5298(7) 0.8887(4) 0.0353(19) Uani 1 1 d . . .
C11 C 0.5792(9) 0.4608(8) 0.4279(6) 0.035(2) Uani 1 1 d . . .
H11 H 0.5284 0.5044 0.4213 0.042 Uiso 1 1 calc R . .
C12 C 0.7074(9) 0.5068(8) 0.4574(6) 0.036(2) Uani 1 1 d . . .
H12 H 0.7603 0.5867 0.4748 0.043 Uiso 1 1 calc R . .
N13 N 1.1186(7) 0.4208(7) 0.7470(5) 0.0357(19) Uani 1 1 d . . .
C13 C 0.6386(8) 0.3126(7) 0.4265(5) 0.026(2) Uani 1 1 d . . .
C14 C 0.6158(9) 0.1901(8) 0.4162(5) 0.032(2) Uani 1 1 d . . .
N12 N 1.2776(8) 0.5322(7) 0.9522(5) 0.045(2) Uani 1 1 d . . .
H12A H 1.3478 0.5196 0.9609 0.054 Uiso 1 1 calc R . .
N14 N 1.3016(8) 0.3947(7) 0.7740(5) 0.038(2) Uani 1 1 d . . .
H14A H 1.3704 0.3966 0.8000 0.046 Uiso 1 1 calc R . .
C15 C 0.4910(10) 0.0048(9) 0.3893(6) 0.043(3) Uani 1 1 d . . .
H15 H 0.4180 -0.0648 0.3740 0.052 Uiso 1 1 calc R . .
C16 C 0.6131(9) 0.0148(9) 0.4153(6) 0.041(2) Uani 1 1 d . . .
H16 H 0.6390 -0.0465 0.4207 0.049 Uiso 1 1 calc R . .
C21 C 1.0010(11) 0.6618(9) 0.7885(7) 0.049(3) Uani 1 1 d . . .
C22 C 0.8884(13) 0.6143(11) 0.8213(6) 0.053(3) Uani 1 1 d . . .
H22 H 0.8808 0.6556 0.8717 0.064 Uiso 1 1 calc R . .
C23 C 0.7877(10) 0.5081(10) 0.7815(7) 0.049(3) Uani 1 1 d . . .
H23 H 0.7169 0.4782 0.8065 0.059 Uiso 1 1 calc R . .
C24 C 0.7924(10) 0.4452(9) 0.7029(7) 0.048(3) Uani 1 1 d . . .
C25 C 0.9032(12) 0.4937(11) 0.6700(6) 0.051(3) Uani 1 1 d . . .
H25 H 0.9104 0.4548 0.6189 0.061 Uiso 1 1 calc R . .
C26 C 1.0040(10) 0.5996(11) 0.7120(7) 0.053(3) Uani 1 1 d . . .
H26 H 1.0755 0.6292 0.6874 0.064 Uiso 1 1 calc R . .
C27 C 1.1082(16) 0.7753(11) 0.8352(10) 0.103(6) Uani 1 1 d . . .
H27 H 1.1121 0.7758 0.8911 0.124 Uiso 1 1 calc R . .
C28 C 1.0737(19) 0.8793(12) 0.8291(13) 0.141(8) Uani 1 1 d . . .
H28A H 1.1391 0.9513 0.8619 0.212 Uiso 1 1 calc R . .
H28B H 0.9913 0.8714 0.8467 0.212 Uiso 1 1 calc R . .
H28C H 1.0687 0.8816 0.7748 0.212 Uiso 1 1 calc R . .
C29 C 1.2393(16) 0.7822(19) 0.8120(18) 0.199(14) Uani 1 1 d . . .
H29A H 1.2574 0.7156 0.8196 0.299 Uiso 1 1 calc R . .
H29B H 1.3049 0.8543 0.8445 0.299 Uiso 1 1 calc R . .
H29C H 1.2391 0.7809 0.7571 0.299 Uiso 1 1 calc R . .
C30 C 0.6863(15) 0.3292(11) 0.6613(11) 0.117(7) Uani 1 1 d . . .
H30A H 0.6195 0.3124 0.6942 0.176 Uiso 1 1 calc R . .
H30B H 0.7209 0.2673 0.6513 0.176 Uiso 1 1 calc R . .
H30C H 0.6504 0.3333 0.6117 0.176 Uiso 1 1 calc R . .
C31 C 1.1129(12) 0.5873(10) 0.9688(6) 0.053(3) Uani 1 1 d . . .
H31 H 1.0550 0.6196 0.9921 0.063 Uiso 1 1 calc R . .
C32 C 1.2209(11) 0.5895(10) 1.0076(7) 0.054(3) Uani 1 1 d . . .
H32 H 1.2516 0.6233 1.0617 0.065 Uiso 1 1 calc R . .
C33 C 1.2026(10) 0.4995(8) 0.8819(5) 0.037(2) Uani 1 1 d . . .
C34 C 1.2127(9) 0.4388(8) 0.8043(6) 0.037(2) Uani 1 1 d . . .
C35 C 1.1491(9) 0.3617(8) 0.6769(6) 0.036(2) Uani 1 1 d . . .
H35 H 1.1006 0.3367 0.6267 0.043 Uiso 1 1 calc R . .
C36 C 1.2604(10) 0.3466(9) 0.6939(6) 0.045(3) Uani 1 1 d . . .
H36 H 1.3023 0.3098 0.6576 0.054 Uiso 1 1 calc R . .
Cl2 Cl 1.5266(4) 0.4489(6) 0.8960(2) 0.0425(9) Uiso 0.761(11) 1 d P A 1
Cl2' Cl 1.5552(13) 0.5039(18) 0.9033(7) 0.0425(9) Uiso 0.239(11) 1 d P A 2
Cl4 Cl 0.9679(2) 0.3223(2) 0.48026(14) 0.0377(6) Uani 1 1 d . . .
Cl1S Cl 1.6243(10) 0.8910(9) 1.2141(6) 0.120(4) Uani 0.50 1 d P B 1
Cl2S Cl 1.4657(12) 0.9132(11) 1.0953(9) 0.135(4) Uani 0.50 1 d P B 1
C1S C 1.468(3) 0.839(3) 1.1549(19) 0.091(9) Uiso 0.50 1 d P B 1
H1S1 H 1.4456 0.7565 1.1252 0.109 Uiso 0.50 1 calc PR B 1
H1S2 H 1.4038 0.8433 1.1896 0.109 Uiso 0.50 1 calc PR B 1
O1W O 1.6122(18) 0.9164(17) 1.2647(14) 0.010(5) Uiso 0.25 1 d P C 2
O1W' O 1.539(3) 0.919(2) 1.2039(16) 0.040(7) Uiso 0.25 1 d P D 3
O2W O 1.432(3) 0.939(3) 1.0706(17) 0.103(10) Uiso 0.50 1 d P E 2
Cl3S Cl 1.2167(13) 0.1344(7) 1.0357(5) 0.102(3) Uani 0.50 1 d P F 1
Cl4S Cl 1.1174(15) 0.2343(11) 0.9412(8) 0.099(4) Uani 0.50 1 d P F 1
C2S C 1.255(2) 0.240(2) 0.9784(14) 0.056(6) Uiso 0.50 1 d P F 1
H2S1 H 1.3056 0.3186 1.0121 0.068 Uiso 0.50 1 calc PR F 1
H2S2 H 1.3032 0.2178 0.9367 0.068 Uiso 0.50 1 calc PR F 1
O3W O 1.287(3) 0.133(3) 1.019(2) 0.126(13) Uiso 0.50 1 d P G 2
O4W O 1.113(2) 0.223(2) 0.9138(13) 0.038(6) Uiso 0.50 1 d P H 2
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 N13 2.087(7) . ?
Ru1 N11 2.108(7) . ?
Ru1 C26 2.143(10) . ?
Ru1 C25 2.159(10) . ?
Ru1 C22 2.164(9) . ?
Ru1 C21 2.173(9) . ?
Ru1 C23 2.173(9) . ?
Ru1 C24 2.213(9) . ?
Ru1 Cl1 2.401(3) . ?
N1 C13 1.328(11) . ?
N1 C11 1.380(11) . ?
N1 Ru2 2.087(7) . ?
C1 C6 1.415(13) . ?
C1 C2 1.454(13) . ?
C1 C7 1.488(13) . ?
C1 Ru2 2.210(9) . ?
Ru2 N3 2.096(7) . ?
Ru2 C5 2.169(9) . ?
Ru2 C3 2.177(9) . ?
Ru2 C2 2.185(8) . ?
Ru2 C4 2.188(9) . ?
Ru2 C6 2.189(9) . ?
Ru2 Cl3 2.411(2) . ?
C2 C3 1.382(13) . ?
N3 C14 1.317(12) . ?
N3 C15 1.393(12) . ?
C3 C4 1.427(14) . ?
N2 C13 1.343(11) . ?
N2 C12 1.376(11) . ?
N4 C14 1.339(11) . ?
N4 C16 1.362(12) . ?
C4 C5 1.415(14) . ?
C4 C10 1.500(14) . ?
C5 C6 1.422(13) . ?
C7 C9 1.531(14) . ?
C7 C8 1.532(14) . ?
N11 C33 1.318(12) . ?
N11 C31 1.386(12) . ?
C11 C12 1.356(13) . ?
N13 C34 1.332(12) . ?
N13 C35 1.391(11) . ?
C13 C14 1.429(13) . ?
N12 C33 1.340(12) . ?
N12 C32 1.370(13) . ?
N14 C34 1.357(12) . ?
N14 C36 1.368(13) . ?
C15 C16 1.361(14) . ?
C21 C26 1.382(16) . ?
C21 C22 1.408(16) . ?
C21 C27 1.506(17) . ?
C22 C23 1.394(16) . ?
C23 C24 1.421(16) . ?
C24 C25 1.396(15) . ?
C24 C30 1.496(16) . ?
C25 C26 1.401(16) . ?
C27 C28 1.504(19) . ?
C27 C29 1.51(3) . ?
C31 C32 1.338(15) . ?
C33 C34 1.414(14) . ?
C35 C36 1.342(13) . ?
Cl1S C1S 1.79(3) . ?
Cl2S C1S 1.57(3) . ?
Cl3S C2S 1.80(2) . ?
Cl4S C2S 1.60(3) . ?
