#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200684.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_2200684
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m444
_journal_page_last  m445
_publ_section_title
;
[mer,trans-(NN'N)RuCl~2~(NC~5~H~5~)].C~7~H~8~
{NN'N = 2,6-bis-[(dimethylamino)methyl]pyridine}
;
loop_
_publ_author_name
  'Back, Stephan'
  'Rheinwald, Gerd'
  "del R\'io, Ignacio"
  'van Koten, Gerard'
  'Lang, Heinrich'
_chemical_formula_moiety  'C16 H24 Cl2 N4 Ru, C7 H8'
_chemical_formula_sum  'C23 H32 Cl2 N4 Ru'
_chemical_formula_iupac  '[Ru Cl2 (C11 H19 N3) (C5 H5 N)], C7 H8'
_chemical_formula_weight  536.50
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  12.71090(10)
_cell_length_b  14.1115(2)
_cell_length_c  27.0317(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4848.67(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.470
_diffrn_ambient_temperature  173(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  .025486(15)  .384516(16)  .129116(7)  .01901(6) Uani d . 1 . . Ru
  Cl1  -.08681(5)  .33484(6)  .19313(2)  .02838(14) Uani d . 1 . . Cl
  Cl2  .13228(6)  .43118(6)  .06208(3)  .03079(15) Uani d . 1 . . Cl
  N1  .10360(17)  .45844(18)  .17839(8)  .0222(4) Uani d . 1 . . N
  N2  -.04352(18)  .53882(19)  .12952(9)  .0248(4) Uani d . 1 . . N
  N3  .12600(19)  .2586(2)  .14864(9)  .0267(5) Uani d . 1 . . N
  N4  -.06081(18)  .30413(19)  .07806(8)  .0238(4) Uani d . 1 . . N
  C1  .0713(2)  .5483(2)  .19879(10)  .0263(5) Uani d . 1 . . C
  C2  .1231(3)  .6000(3)  .23496(11)  .0341(7) Uani d . 1 . . C
  H2  .102(3)  .660(3)  .2475(14)  .028(9) Uiso d . 1 . . H
  C3  .2067(3)  .5551(3)  .25109(12)  .0402(8) Uani d . 1 . . C
  H3  .240(3)  .586(3)  .2770(14)  .041(11) Uiso d . 1 . . H
  C4  .2387(2)  .4618(3)  .23040(11)  .0356(7) Uani d . 1 . . C
  H4  .292(4)  .433(3)  .2413(16)  .044(12) Uiso d . 1 . . H
  C5  .1861(2)  .4154(2)  .19298(10)  .0280(6) Uani d . 1 . . C
  C6  -.0259(2)  .5780(2)  .18130(11)  .0284(5) Uani d . 1 . . C
  H6A  -.034(3)  .654(3)  .1820(13)  .030(10) Uiso d . 1 . . H
  H6B  -.073(4)  .542(3)  .2048(16)  .046(12) Uiso d . 1 . . H
  C7  .0005(3)  .6164(3)  .09532(14)  .0353(7) Uani d . 1 . . C
  H7A  -.010(3)  .593(3)  .0604(17)  .045(12) Uiso d . 1 . . H
  H7B  .069(4)  .618(3)  .1014(16)  .044(12) Uiso d . 1 . . H
  H7C  -.030(3)  .683(3)  .0998(15)  .042(12) Uiso d . 1 . . H
  C8  -.1476(3)  .5401(3)  .12053(14)  .0361(7) Uani d . 1 . . C
  H8A  -.153(3)  .524(3)  .0851(15)  .038(11) Uiso d . 1 . . H
  H8B  -.178(4)  .493(4)  .1420(16)  .046(12) Uiso d . 1 . . H
  H8C  -.173(3)  .613(3)  .1274(14)  .038(11) Uiso d . 1 . . H
  C9  .2127(2)  .3193(3)  .16368(12)  .0315(6) Uani d . 1 . . C
  H9A  .242(3)  .344(3)  .1336(13)  .034(10) Uiso d . 1 . . H
  H9B  .253(3)  .273(3)  .1820(13)  .029(9) Uiso d . 1 . . H
  C10  .0960(3)  .1941(3)  .19153(12)  .0326(6) Uani d . 1 . . C
  H10A  .085(3)  .237(3)  .2192(13)  .028(9) Uiso d . 1 . . H
  H10B  .145(3)  .137(3)  .2005(14)  .035(10) Uiso d . 1 . . H
  H10C  .042(4)  .152(3)  .1840(15)  .043(12) Uiso d . 1 . . H
  C11  .1532(3)  .1858(3)  .10808(13)  .0346(7) Uani d . 1 . . C
  H11A  .202(4)  .141(4)  .1183(17)  .059(15) Uiso d . 1 . . H
  H11B  .104(3)  .141(3)  .1001(15)  .038(11) Uiso d . 1 . . H
  H11C  .172(3)  .229(3)  .0792(13)  .025(9) Uiso d . 1 . . H
  C12  -.0862(2)  .3479(3)  .03433(10)  .0294(6) Uani d . 1 . . C
  H12  -.063(3)  .419(3)  .0269(13)  .026(9) Uiso d . 1 . . H
  C13  -.1474(3)  .2998(3)  .00140(11)  .0380(8) Uani d . 1 . . C
  H13  -.165(3)  .332(3)  -.0289(15)  .042(12) Uiso d . 1 . . H
  C14  -.1821(3)  .2006(3)  .01172(12)  .0388(8) Uani d . 1 . . C
  H14  -.224(3)  .163(3)  -.0108(15)  .041(11) Uiso d . 1 . . H
  C15  -.1552(2)  .1540(3)  .05585(12)  .0327(6) Uani d . 1 . . C
  H15  -.172(3)  .087(3)  .0663(13)  .029(9) Uiso d . 1 . . H
  C16  -.0964(2)  .2084(2)  .08794(11)  .0279(6) Uani d . 1 . . C
  H16  -.082(3)  .178(3)  .1168(13)  .026(9) Uiso d . 1 . . H
  C17  -.0734(3)  .8834(3)  .07210(11)  .0322(6) Uani d . 1 . . C
  C18  .0140(3)  .9106(3)  .09256(14)  .0392(7) Uani d . 1 . . C
  H18  .065(4)  .928(4)  .0704(16)  .050(13) Uiso d . 1 . . H
  C19  .0257(3)  .9142(3)  .14351(17)  .0482(10) Uani d . 1 . . C
  H19  .081(4)  .933(4)  .1562(16)  .047(13) Uiso d . 1 . . H
  C20  -.0489(3)  .8921(3)  .17501(14)  .0431(8) Uani d . 1 . . C
  H20  -.039(4)  .893(4)  .208(2)  .067(16) Uiso d . 1 . . H
  C21  -.1364(3)  .8664(3)  .15506(14)  .0425(8) Uani d . 1 . . C
  H21  -.188(4)  .852(3)  .1765(15)  .043(12) Uiso d . 1 . . H
  C22  -.1482(3)  .8620(3)  .10411(13)  .0357(7) Uani d . 1 . . C
  H22  -.205(4)  .838(4)  .0889(16)  .050(13) Uiso d . 1 . . H
  C23  -.0860(4)  .8734(4)  .01697(14)  .0479(10) Uani d . 1 . . C
  H23A  -.034(5)  .907(4)  -.002(2)  .071(17) Uiso d . 1 . . H
  H23B  -.089(4)  .801(4)  .0086(18)  .062(15) Uiso d . 1 . . H
  H23C  -.130(5)  .914(5)  .007(2)  .08(2) Uiso d . 1 . . 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  .01597(9)  .02393(10)  .01713(8)  .00102(7)  .00060(6)  .00107(7)
  Cl1  .0239(3)  .0370(4)  .0242(3)  .0019(3)  .0070(2)  .0049(2)
  Cl2  .0253(3)  .0383(4)  .0287(3)  .0013(3)  .0101(2)  .0042(3)
  N1  .0162(9)  .0314(12)  .0188(8)  .0006(8)  -.0014(7)  .0005(8)
  N2  .0179(10)  .0305(12)  .0260(10)  .0042(8)  .0014(8)  .0035(9)
  N3  .0178(10)  .0336(13)  .0289(11)  .0046(9)  .0007(8)  .0014(9)
  N4  .0189(10)  .0337(13)  .0189(9)  .0002(9)  -.0021(7)  .0015(8)
  C1  .0214(12)  .0330(15)  .0246(11)  -.0020(10)  .0048(9)  -.0037(10)
  C2  .0315(15)  .0439(19)  .0270(12)  -.0107(13)  .0062(11)  -.0103(12)
  C3  .0285(15)  .068(3)  .0246(12)  -.0177(15)  -.0006(11)  -.0020(15)
  C4  .0202(13)  .059(2)  .0281(13)  -.0074(13)  -.0063(10)  .0092(13)
  C5  .0172(12)  .0424(17)  .0244(11)  -.0029(10)  -.0015(9)  .0062(11)
  C6  .0236(13)  .0311(15)  .0307(13)  .0044(11)  .0041(10)  -.0044(11)
  C7  .0330(16)  .0325(17)  .0403(16)  .0057(13)  .0073(12)  .0131(14)
  C8  .0223(14)  .046(2)  .0403(17)  .0089(13)  -.0020(11)  .0017(14)
  C9  .0178(12)  .0397(18)  .0370(15)  .0060(11)  -.0012(10)  .0042(13)
  C10  .0274(15)  .0357(17)  .0346(14)  .0042(12)  -.0006(11)  .0111(13)
  C11  .0312(16)  .0331(17)  .0394(16)  .0072(13)  .0054(12)  -.0056(13)
  C12  .0216(12)  .0440(18)  .0227(11)  -.0036(12)  -.0010(9)  .0031(11)
  C13  .0250(14)  .067(3)  .0219(12)  -.0036(14)  -.0037(10)  -.0009(14)
  C14  .0205(14)  .062(2)  .0341(15)  -.0043(14)  -.0022(11)  -.0149(15)
  C15  .0227(13)  .0381(18)  .0374(15)  -.0062(12)  .0031(11)  -.0075(13)
  C16  .0202(12)  .0369(16)  .0267(12)  -.0009(11)  .0011(9)  .0004(11)
  C17  .0316(15)  .0330(16)  .0320(13)  .0038(12)  .0006(11)  .0013(12)
  C18  .0361(18)  .0371(18)  .0443(18)  -.0020(14)  .0015(14)  -.0028(14)
  C19  .035(2)  .053(2)  .057(2)  .0045(17)  -.0133(17)  -.0125(19)
  C20  .050(2)  .044(2)  .0354(16)  .0105(17)  -.0055(15)  -.0091(15)
  C21  .0395(19)  .051(2)  .0373(16)  .0071(16)  .0087(14)  -.0044(15)
  C22  .0299(16)  .0398(19)  .0373(15)  .0056(13)  .0019(12)  -.0034(13)
  C23  .048(2)  .062(3)  .0334(16)  .004(2)  .0003(15)  .0008(17)
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 Cl1 . 2.3501(7) yes
  Ru1 Cl2 . 2.3580(7) yes
  Ru1 N1 . 1.962(2) yes
  Ru1 N2 . 2.348(3) yes
  Ru1 N3 . 2.251(3) yes
  Ru1 N4 . 2.096(2) yes
  N1 C5 . 1.274(4) ?
  N1 C1 . 1.442(4) ?
  N2 C8 . 1.345(4) ?
  N2 C6 . 1.521(4) ?
  N2 C7 . 1.538(4) ?
  N3 C9 . 1.453(4) ?
  N3 C10 . 1.522(4) ?
  N3 C11 . 1.542(4) ?
  N4 C12 . 1.373(4) ?
  N4 C16 . 1.449(4) ?
  C1 C2 . 1.386(4) ?
  C1 C6 . 1.388(4) ?
  C2 C3 . 1.312(5) ?
  C2 H2 .  .95(4) ?
  C3 C4 . 1.487(6) ?
  C3 H3 .  .93(4) ?
  C4 C5 . 1.378(4) ?
  C4 H4 .  .85(5) ?
  C5 C9 . 1.607(5) ?
  C6 H6A . 1.08(4) ?
  C6 H6B . 1.01(5) ?
  C7 H7A . 1.01(5) ?
  C7 H7B .  .89(5) ?
  C7 H7C . 1.02(5) ?
  C8 H8A .  .99(4) ?
  C8 H8B .  .96(5) ?
  C8 H8C . 1.10(5) ?
  C9 H9A .  .96(4) ?
  C9 H9B .  .97(4) ?
  C10 H10A .  .98(4) ?
  C10 H10B . 1.04(4) ?
  C10 H10C .  .93(5) ?
  C11 H11A .  .93(6) ?
  C11 H11B .  .91(5) ?
  C11 H11C . 1.02(4) ?
  C12 C13 . 1.363(4) ?
  C12 H12 . 1.06(4) ?
  C13 C14 . 1.495(6) ?
  C13 H13 .  .96(4) ?
  C14 C15 . 1.404(5) ?
  C14 H14 .  .97(4) ?
  C15 C16 . 1.379(4) ?
  C15 H15 . 1.01(4) ?
  C16 H16 .  .91(4) ?
  C17 C18 . 1.298(5) ?
  C17 C22 . 1.321(5) ?
  C17 C23 . 1.505(5) ?
  C18 C19 . 1.386(6) ?
  C18 H18 .  .91(5) ?
  C19 C20 . 1.312(6) ?
  C19 H19 .  .82(5) ?
  C20 C21 . 1.287(6) ?
  C20 H20 .  .90(5) ?
  C21 C22 . 1.387(5) ?
  C21 H21 .  .90(4) ?
  C22 H22 .  .90(5) ?
  C23 H23A .  .96(6) ?
  C23 H23B . 1.05(6) ?
  C23 H23C .  .85(7) ?