#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200723.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_2200723
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m538
_journal_page_last  m540
_publ_section_title
;
Hexakis(acetonitrile)ruthenium(II)--tetrachlorozincate--water (1/1/2.55)
;
loop_
_publ_author_name
  'Anzellotti, Atilio'
  'Brice\~no, Alexander'
_chemical_formula_moiety  'C12 H18 N6 Ru 2+, Zn Cl4 2-, 2.55H2 O'
_chemical_formula_sum  'C12 H23.10 Cl4 N6 O2.55 Ru Zn'
_chemical_formula_iupac  '[Ru (C2 H3 N)6] [Zn Cl4], 2.55H2 O1'
_chemical_formula_weight  600.50
_chemical_melting_point  156
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  11.7436(17)
_cell_length_b  11.7436(17)
_cell_length_c  30.932(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  3694.4(12)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.619
_diffrn_ambient_temperature  293(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  .3333  .6667  .57326(3)  .0365(3) Uani d S 1 . . Ru
  Zn1  .6667  .3333  .60244(4)  .0457(4) Uani d S 1 . . Zn
  N1  .3262(5)  .5233(5)  .53491(17)  .0412(12) Uani d . 1 . . N
  N2  .1881(6)  .5260(6)  .61031(17)  .0444(13) Uani d . 1 . . N
  C1  .3214(7)  .4479(7)  .5119(2)  .0454(16) Uani d . 1 . . C
  C2  .3143(8)  .3485(8)  .4820(3)  .066(2) Uani d . 1 . . C
  H2A  .3954  .3832  .4662  .099 Uiso d R 1 . . H
  H2B  .2431  .3244  .4621  .099 Uiso d R 1 . . H
  H2C  .2998  .2723  .4980  .099 Uiso d R 1 . . H
  C3  .1033(7)  .4437(7)  .6284(2)  .0495(17) Uani d . 1 . . C
  C4  -.0066(8)  .3371(8)  .6516(3)  .075(3) Uani d . 1 . . C
  H4A  -.0305  .2549  .6378  .112 Uiso d R 1 . . H
  H4B  -.0803  .3512  .6513  .112 Uiso d R 1 . . H
  H4C  .0190  .3352  .6810  .112 Uiso d R 1 . . H
  Cl1  .6667  .3333  .67656(11)  .0739(11) Uani d S 1 . . Cl
  Cl2  .48714(19)  .3411(2)  .58055(6)  .0616(6) Uani d . 1 . . Cl
  O1W  .1600(16)  .1896(16)  .5761(5)  .143(9) Uiso d P  .57(2) . . O
  O2W  .0000  .0000  .574(4)  .240 Uiso d SP  .29(4) . . O
  O3W  .0000  .0000  .512(2)  .24(3) Uiso d SP  .55(4) . . O
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  .0373(4)  .0373(4)  .0348(5)  .0186(2)  .000  .000
  Zn1  .0467(6)  .0467(6)  .0437(8)  .0234(3)  .000  .000
  N1  .037(3)  .043(3)  .044(3)  .020(3)  .002(2)  .001(3)
  N2  .049(3)  .049(3)  .038(3)  .027(3)  -.004(3)  -.004(3)
  C1  .045(4)  .054(4)  .038(3)  .025(4)  -.003(3)  -.004(3)
  C2  .087(6)  .065(5)  .064(5)  .051(5)  -.012(5)  -.022(4)
  C3  .049(4)  .055(5)  .041(4)  .023(4)  .004(3)  .009(3)
  C4  .058(5)  .069(6)  .088(6)  .024(4)  .016(4)  .030(5)
  Cl1  .0883(17)  .0883(17)  .0452(19)  .0442(9)  .000  .000
  Cl2  .0564(12)  .0786(14)  .0590(12)  .0406(11)  -.0056(9)  -.0022(10)
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 N1 3_565 2.026(6) no
  Ru1 N1 2_665 2.026(6) no
  Ru1 N1 . 2.026(6) y
  Ru1 N2 3_565 2.033(6) no
  Ru1 N2 . 2.033(6) y
  Ru1 N2 2_665 2.033(6) no
  N1 C1 . 1.116(8) no
  N2 C3 . 1.129(9) no
  C1 C2 . 1.459(9) no
  C3 C4 . 1.461(10) no
  Cl2 Zn1 . 2.2590(19) y
  Zn1 Cl2 2_655 2.2590(19) no
  Zn1 Cl2 3_665 2.2590(19) no
  Zn1 Cl1 . 2.293(4) y