data_2202386
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1015
_journal_page_last  m1017
_publ_section_title
;
Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-
\k^4^N](triphenylphosphine)ruthenium(II) dichloride dichloromethane
sesquisolvate
;
loop_
_publ_author_name
  'Gott, Andrew L.'
  'McGowan, Patrick C.'
  'Thornton-Pett, Mark'
_chemical_formula_moiety  'C31 H35 N4 O P Ru 2+, 2 Cl 1-, 1.5C H2 Cl2'
_chemical_formula_sum  'C32.50 H38 Cl5 N4 O P Ru'
_chemical_formula_iupac
  '[Ru (C12 H20 N4) (C18 H15 P) (C O)] Cl2, 1.5C H2 Cl2'
_chemical_formula_weight  809.96
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.8492(2)
_cell_length_b  12.7740(3)
_cell_length_c  16.0631(3)
_cell_angle_alpha  74.5472(14)
_cell_angle_beta  75.3838(14)
_cell_angle_gamma  68.2566(9)
_cell_volume  1782.47(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.509
_diffrn_ambient_temperature  150(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
  Ru1 0.74875(3) 0.25654(3) 0.305498(19) 0.02453(10) Uani d . 1 . . Ru
  Cl1 0.56658(18) 0.02619(16) 0.85493(10) 0.0781(5) Uani d . 1 . . Cl
  Cl2 0.36622(19) 0.1398(2) 0.72944(13) 0.1097(8) Uani d . 1 . . Cl
  Cl3 0.90445(17) 0.59680(11) 0.44704(10) 0.0644(4) Uani d . 1 . . Cl
  Cl4 0.36061(11) 0.64514(9) 0.34459(7) 0.0394(3) Uani d . 1 . . Cl
  Cl5 0.25847(12) 0.14239(10) 0.38265(7) 0.0442(3) Uani d . 1 . . Cl
  P1 0.84993(11) 0.36039(8) 0.17403(6) 0.0272(2) Uani d . 1 . . P
  O17 0.5305(3) 0.2650(3) 0.20096(19) 0.0423(7) Uani d . 1 . . O
  N1 0.6587(3) 0.1667(3) 0.4263(2) 0.0271(7) Uani d . 1 . . N
  N4 0.8963(3) 0.2470(3) 0.3891(2) 0.0279(7) Uani d . 1 . . N
  H4 0.9901 0.2409 0.3559 0.033 Uiso calc R 1 . . H
  N7 0.6166(3) 0.3987(3) 0.3654(2) 0.0292(7) Uani d . 1 . . N
  H7 0.5581 0.4536 0.3264 0.035 Uiso calc R 1 . . H
  N12 0.8702(3) 0.0839(3) 0.2930(2) 0.0281(7) Uani d . 1 . . N
  C2 0.7493(4) 0.1376(3) 0.4969(2) 0.0309(8) Uani d . 1 . . C
  H2A 0.7545 0.0599 0.5315 0.037 Uiso calc R 1 . . H
  H2B 0.7005 0.1930 0.5369 0.037 Uiso calc R 1 . . H
  C3 0.9051(4) 0.1413(3) 0.4576(2) 0.0302(8) Uani d . 1 . . C
  H3A 0.9548 0.1415 0.5040 0.036 Uiso calc R 1 . . H
  H3B 0.9639 0.0726 0.4315 0.036 Uiso calc R 1 . . H
  C5 0.8407(5) 0.3520(3) 0.4286(3) 0.0327(9) Uani d . 1 . . C
  H5A 0.9244 0.3798 0.4236 0.039 Uiso calc R 1 . . H
  H5B 0.8016 0.3318 0.4918 0.039 Uiso calc R 1 . . H
  C6 0.7189(4) 0.4480(3) 0.3843(3) 0.0312(9) Uani d . 1 . . C
  H6A 0.6626 0.5042 0.4231 0.037 Uiso calc R 1 . . H
  H6B 0.7638 0.4886 0.3290 0.037 Uiso calc R 1 . . H
  C8 0.5165(4) 0.3620(3) 0.4477(3) 0.0322(9) Uani d . 1 . . C
  H8A 0.5553 0.3593 0.4997 0.039 Uiso calc R 1 . . H
  H8B 0.4159 0.4195 0.4498 0.039 Uiso calc R 1 . . H
  C9 0.5069(4) 0.2458(3) 0.4512(3) 0.0320(9) Uani d . 1 . . C
  H9A 0.4631 0.2153 0.5111 0.038 Uiso calc R 1 . . H
  H9B 0.4426 0.2526 0.4102 0.038 Uiso calc R 1 . . H
  C10 0.6585(4) 0.0601(3) 0.4047(3) 0.0302(8) Uani d . 1 . . C
  H10A 0.5786 0.0787 0.3709 0.036 Uiso calc R 1 . . H
  H10B 0.6409 0.0049 0.4593 0.036 Uiso calc R 1 . . H
  C11 0.8065(4) 0.0086(3) 0.3516(2) 0.0275(8) Uani d . 1 . . C
  C13 1.0049(4) 0.0398(3) 0.2455(3) 0.0304(8) Uani d . 1 . . C
  H13 1.0514 0.0909 0.2052 0.037 Uiso calc R 1 . . H
  C14 1.0775(5) -0.0774(4) 0.2534(3) 0.0371(10) Uani d . 1 . . C
  H14 1.1712 -0.1053 0.2179 0.044 Uiso calc R 1 . . H
  C15 1.0141(4) -0.1536(3) 0.3127(3) 0.0369(10) Uani d . 1 . . C
  H15 1.0631 -0.2341 0.3190 0.044 Uiso calc R 1 . . H
  C16 0.8765(5) -0.1093(3) 0.3628(3) 0.0341(9) Uani d . 1 . . C
  H16 0.8304 -0.1596 0.4047 0.041 Uiso calc R 1 . . H
  C17 0.6118(4) 0.2627(3) 0.2419(2) 0.0307(9) Uani d . 1 . . C
  C111 0.9623(4) 0.2731(3) 0.0915(2) 0.0304(8) Uani d . 1 . . C
  C112 1.1099(5) 0.2635(3) 0.0567(3) 0.0365(9) Uani d . 1 . . C
  H112 1.1567 0.3052 0.0743 0.044 Uiso calc R 1 . . H
  C113 1.1893(5) 0.1920(4) -0.0042(3) 0.0437(11) Uani d . 1 . . C
  H113 1.2906 0.1846 -0.0271 0.052 Uiso calc R 1 . . H
  C114 1.1227(5) 0.1327(4) -0.0312(3) 0.0446(11) Uani d . 1 . . C
  H114 1.1781 0.0838 -0.0720 0.053 Uiso calc R 1 . . H
  C115 0.9743(5) 0.1442(4) 0.0012(3) 0.0439(11) Uani d . 1 . . C
  H115 0.9268 0.1059 -0.0195 0.053 Uiso calc R 1 . . H
  C116 0.8953(5) 0.2117(3) 0.0638(3) 0.0354(9) Uani d . 1 . . C
  H116 0.7952 0.2163 0.0880 0.042 Uiso calc R 1 . . H
  C121 0.9689(4) 0.4330(3) 0.1884(2) 0.0301(8) Uani d . 1 . . C
  C122 1.0944(4) 0.3679(3) 0.2276(2) 0.0304(8) Uani d . 1 . . C
  H122 1.1221 0.2865 0.2406 0.036 Uiso calc R 1 . . H
  C123 1.1781(5) 0.4211(4) 0.2476(3) 0.0397(10) Uani d . 1 . . C
  H123 1.2625 0.3758 0.2743 0.048 Uiso calc R 1 . . H
  C124 1.1403(5) 0.5400(4) 0.2291(3) 0.0451(11) Uani d . 1 . . C
  H124 1.1969 0.5763 0.2441 0.054 Uiso calc R 1 . . H
  C125 1.0187(5) 0.6048(4) 0.1883(3) 0.0398(10) Uani d . 1 . . C
  H125 0.9936 0.6860 0.1740 0.048 Uiso calc R 1 . . H
  C126 0.9330(5) 0.5528(4) 0.1682(3) 0.0355(9) Uani d . 1 . . C
  H126 0.8497 0.5986 0.1405 0.043 Uiso calc R 1 . . H
  C131 0.7148(4) 0.4754(3) 0.1118(2) 0.0299(8) Uani d . 1 . . C
  C132 0.6002(5) 0.5554(4) 0.1548(3) 0.0448(11) Uani d . 1 . . C
  H132 0.5913 0.5481 0.2162 0.054 Uiso calc R 1 . . H
  C133 0.4981(5) 0.6459(4) 0.1100(3) 0.0450(11) Uani d . 1 . . C
  H133 0.4204 0.6995 0.1408 0.054 Uiso calc R 1 . . H
  C134 0.5092(5) 0.6584(4) 0.0206(3) 0.0395(10) Uani d . 1 . . C
  H134 0.4390 0.7199 -0.0102 0.047 Uiso calc R 1 . . H
  C135 0.6240(5) 0.5800(4) -0.0234(3) 0.0380(10) Uani d . 1 . . C
  H135 0.6332 0.5880 -0.0849 0.046 Uiso calc R 1 . . H
  C136 0.7263(4) 0.4893(3) 0.0220(3) 0.0337(9) Uani d . 1 . . C
  H136 0.8048 0.4363 -0.0090 0.040 Uiso calc R 1 . . H
  C1S 0.5507(5) 0.0872(5) 0.7440(3) 0.0560(13) Uani d . 1 . . C
  H1SA 0.5934 0.1506 0.7242 0.067 Uiso calc R 1 . . H
  H1SB 0.6081 0.0283 0.7075 0.067 Uiso calc R 1 . . H
  C2S 0.9070(11) 0.5129(9) 0.5481(6) 0.051(2) Uani d P 0.50 . . C
  H2S1 0.8317 0.4740 0.5611 0.061 Uiso calc PR 0.50 . . H
  H2S2 0.8825 0.5608 0.5926 0.061 Uiso calc PR 0.50 . . 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
  Ru1 0.02258(16) 0.02296(16) 0.02433(16) -0.00300(11) -0.00488(11)
  -0.00406(11)
  Cl1 0.0689(10) 0.1012(12) 0.0581(9) -0.0337(9) -0.0095(7) 0.0022(8)
  Cl2 0.0517(9) 0.194(2) 0.0884(13) -0.0371(12) -0.0229(8) -0.0299(13)
  Cl3 0.0774(10) 0.0447(7) 0.0777(9) -0.0291(7) -0.0144(7) -0.0085(6)
  Cl4 0.0340(5) 0.0388(6) 0.0343(5) 0.0046(4) -0.0076(4) -0.0109(4)
  Cl5 0.0318(5) 0.0459(6) 0.0495(6) -0.0142(5) -0.0143(5) 0.0088(5)
  P1 0.0270(5) 0.0241(5) 0.0254(5) -0.0026(4) -0.0049(4) -0.0042(4)
  O17 0.0327(16) 0.056(2) 0.0403(17) -0.0115(14) -0.0145(13) -0.0088(14)
  N1 0.0226(16) 0.0262(16) 0.0302(17) -0.0050(13) -0.0057(13) -0.0048(13)
  N4 0.0271(17) 0.0267(16) 0.0250(16) -0.0048(13) -0.0025(12) -0.0046(13)
  N7 0.0262(17) 0.0291(17) 0.0284(17) -0.0053(14) -0.0048(13) -0.0044(13)
  N12 0.0256(16) 0.0278(17) 0.0296(17) -0.0056(13) -0.0074(13) -0.0053(13)
  C2 0.029(2) 0.033(2) 0.025(2) -0.0073(17) -0.0055(15) -0.0004(16)
  C3 0.031(2) 0.030(2) 0.026(2) -0.0054(16) -0.0086(15) -0.0008(15)
  C5 0.034(2) 0.033(2) 0.035(2) -0.0125(17) -0.0062(17) -0.0107(17)
  C6 0.035(2) 0.0260(19) 0.032(2) -0.0085(17) -0.0014(16) -0.0114(16)
  C8 0.029(2) 0.035(2) 0.026(2) -0.0056(17) 0.0013(15) -0.0068(16)
  C9 0.0240(19) 0.034(2) 0.031(2) -0.0036(16) 0.0000(15) -0.0077(17)
  C10 0.029(2) 0.027(2) 0.034(2) -0.0107(16) -0.0058(16) -0.0034(16)
  C11 0.0260(19) 0.0229(18) 0.032(2) -0.0050(15) -0.0083(15) -0.0041(15)
  C13 0.025(2) 0.028(2) 0.032(2) -0.0035(16) -0.0034(15) -0.0061(16)
  C14 0.028(2) 0.033(2) 0.044(2) -0.0002(17) -0.0085(17) -0.0093(19)
  C15 0.031(2) 0.022(2) 0.056(3) -0.0005(17) -0.0153(19) -0.0097(18)
  C16 0.035(2) 0.027(2) 0.040(2) -0.0095(17) -0.0104(17) -0.0025(17)
  C17 0.029(2) 0.029(2) 0.026(2) -0.0047(16) -0.0012(16) -0.0022(15)
  C111 0.033(2) 0.0243(19) 0.026(2) -0.0026(16) -0.0047(16) -0.0026(15)
  C112 0.041(2) 0.032(2) 0.031(2) -0.0100(18) -0.0009(17) -0.0050(17)
  C113 0.041(3) 0.033(2) 0.042(3) -0.0002(19) 0.0045(19) -0.0095(19)
  C114 0.051(3) 0.031(2) 0.039(2) -0.003(2) 0.005(2) -0.0125(19)
  C115 0.060(3) 0.033(2) 0.036(2) -0.008(2) -0.012(2) -0.0088(19)
  C116 0.043(2) 0.030(2) 0.027(2) -0.0063(18) -0.0036(17) -0.0050(16)
  C121 0.031(2) 0.028(2) 0.028(2) -0.0074(16) -0.0022(15) -0.0046(16)
  C122 0.0240(19) 0.030(2) 0.030(2) -0.0067(16) -0.0009(15) -0.0015(16)
  C123 0.029(2) 0.047(3) 0.040(2) -0.0133(19) -0.0028(17) -0.0045(19)
  C124 0.046(3) 0.048(3) 0.048(3) -0.023(2) -0.005(2) -0.011(2)
  C125 0.047(3) 0.032(2) 0.042(2) -0.016(2) -0.0083(19) -0.0047(18)
  C126 0.041(2) 0.031(2) 0.030(2) -0.0077(18) -0.0089(17) -0.0023(17)
  C131 0.031(2) 0.0250(19) 0.028(2) -0.0046(16) -0.0054(15) -0.0010(15)
  C132 0.046(3) 0.039(2) 0.029(2) 0.005(2) -0.0041(18) -0.0046(18)
  C133 0.036(2) 0.039(2) 0.043(3) 0.0065(19) -0.0099(19) -0.003(2)
  C134 0.032(2) 0.037(2) 0.039(2) -0.0040(18) -0.0131(18) 0.0042(18)
  C135 0.039(2) 0.043(2) 0.027(2) -0.0110(19) -0.0083(17) 0.0014(17)
  C136 0.031(2) 0.033(2) 0.033(2) -0.0084(17) -0.0036(16) -0.0039(17)
  C1S 0.041(3) 0.073(4) 0.058(3) -0.023(3) -0.006(2) -0.016(3)
  C2S 0.042(5) 0.073(7) 0.050(6) -0.032(5) -0.002(4) -0.020(5)
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
  Ru1 C17 . 1.855(4) yes
  Ru1 N7 . 2.113(3) yes
  Ru1 N12 . 2.120(3) yes
  Ru1 N1 . 2.136(3) yes
  Ru1 N4 . 2.167(3) yes
  Ru1 P1 . 2.3743(10) yes
  Cl1 C1S . 1.766(5) ?
  Cl2 C1S . 1.742(5) ?
  Cl3 C2S . 1.691(10) ?
  Cl3 C2S 2_766 1.872(10) ?
  P1 C121 . 1.828(4) ?
  P1 C111 . 1.833(4) ?
  P1 C131 . 1.835(4) ?
  O17 C17 . 1.146(5) yes
  N1 C9 . 1.487(5) ?
  N1 C10 . 1.493(5) ?
  N1 C2 . 1.504(5) ?
  N4 C3 . 1.487(5) ?
  N4 C5 . 1.496(5) ?
  N4 H4 . 0.9300 ?
  N7 C6 . 1.495(5) ?
  N7 C8 . 1.515(5) ?
  N7 H7 . 0.9300 ?
  N12 C13 . 1.351(5) ?
  N12 C11 . 1.367(5) ?
  C2 C3 . 1.518(5) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C5 C6 . 1.525(5) ?
  C5 H5A . 0.9900 ?
  C5 H5B . 0.9900 ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C8 C9 . 1.507(6) ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 C11 . 1.499(5) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C16 . 1.388(5) ?
  C13 C14 . 1.386(5) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.379(6) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.389(6) ?
  C15 H15 . 0.9500 ?
  C16 H16 . 0.9500 ?
  C111 C112 . 1.391(6) ?
  C111 C116 . 1.403(6) ?
  C112 C113 . 1.402(6) ?
  C112 H112 . 0.9500 ?
  C113 C114 . 1.370(7) ?
  C113 H113 . 0.9500 ?
  C114 C115 . 1.388(7) ?
  C114 H114 . 0.9500 ?
  C115 C116 . 1.389(6) ?
  C115 H115 . 0.9500 ?
  C116 H116 . 0.9500 ?
  C121 C126 . 1.402(5) ?
  C121 C122 . 1.403(5) ?
  C122 C123 . 1.382(6) ?
  C122 H122 . 0.9500 ?
  C123 C124 . 1.389(6) ?
  C123 H123 . 0.9500 ?
  C124 C125 . 1.386(6) ?
  C124 H124 . 0.9500 ?
  C125 C126 . 1.388(6) ?
  C125 H125 . 0.9500 ?
  C126 H126 . 0.9500 ?
  C131 C136 . 1.386(5) ?
  C131 C132 . 1.387(5) ?
  C132 C133 . 1.388(6) ?
  C132 H132 . 0.9500 ?
  C133 C134 . 1.382(6) ?
  C133 H133 . 0.9500 ?
  C134 C135 . 1.384(6) ?
  C134 H134 . 0.9500 ?
  C135 C136 . 1.395(6) ?
  C135 H135 . 0.9500 ?
  C136 H136 . 0.9500 ?
  C1S H1SA . 0.9900 ?
  C1S H1SB . 0.9900 ?
  C2S Cl3 2_766 1.872(10) ?
  C2S H2S1 . 0.9900 ?
  C2S H2S2 . 0.9900 ?