#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010679.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_2010679
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  208
_journal_page_last  210
_publ_section_title
;
Two phenanthroline hydrochlorides
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Spangenberg, Bj\"orn'
  'Bolte, Michael'
_chemical_formula_moiety  'C12 H9  N2+ , Cl- '
_chemical_formula_sum  'C12 H9 Cl N2'
_chemical_formula_weight  216.66
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.8770(10)
_cell_length_b  9.7870(10)
_cell_length_c  15.547(2)
_cell_angle_alpha  90
_cell_angle_beta  96.91(2)
_cell_angle_gamma  90
_cell_volume  1038.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.385
_diffrn_ambient_temperature  173
_refine_ls_r_factor_obs  .0679
_refine_ls_wr_factor_all  .1498
_refine_ls_wr_factor_obs  .1247
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
  Cl1  .31541(18)  .05264(11)  .37599(6)  .0564(4) Uani d . 1 . . Cl
  N1  .2924(4)  .2822(3)  .5009(2)  .0342(8) Uani d . 1 . . N
  H1  .275(6)  .239(4)  .446(3)  .066(14) Uiso d . 1 . . H
  C2  .3453(6)  .2038(5)  .5697(2)  .0453(11) Uani d . 1 . . C
  H2  .3623  .1082  .5630  .054 Uiso calc R 1 . . H
  C3  .3757(6)  .2635(5)  .6517(3)  .0505(13) Uani d . 1 . . C
  H3  .4105  .2082  .7014  .061 Uiso calc R 1 . . H
  C4  .3556(6)  .4011(6)  .6606(3)  .0519(13) Uani d . 1 . . C
  H4  .3772  .4416  .7164  .062 Uiso calc R 1 . . H
  C5  .3034(5)  .4829(5)  .5880(3)  .0418(11) Uani d . 1 . . C
  C6  .2845(6)  .6278(5)  .5927(3)  .0550(13) Uani d . 1 . . C
  H6  .3078  .6723  .6473  .066 Uiso calc R 1 . . H
  C7  .2336(6)  .7028(5)  .5202(3)  .0538(13) Uani d . 1 . . C
  H7  .2233  .7992  .5249  .065 Uiso calc R 1 . . H
  C8  .1953(5)  .6404(4)  .4376(3)  .0406(11) Uani d . 1 . . C
  C9  .1382(6)  .7142(4)  .3612(3)  .0499(12) Uani d . 1 . . C
  H9  .1261  .8108  .3631  .060 Uiso calc R 1 . . H
  C10  .1003(6)  .6471(4)  .2845(3)  .0467(12) Uani d . 1 . . C
  H10  .0577  .6955  .2328  .056 Uiso calc R 1 . . H
  C11  .1253(5)  .5058(4)  .2833(3)  .0407(11) Uani d . 1 . . C
  H11  .1008  .4606  .2290  .049 Uiso calc R 1 . . H
  N12  .1805(4)  .4303(3)  .35232(19)  .0358(8) Uani d . 1 . . N
  C13  .2125(5)  .4983(4)  .4292(2)  .0320(9) Uani d . 1 . . C
  C14  .2694(5)  .4212(4)  .5061(2)  .0340(10) Uani d . 1 . . C
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
  Cl1  .0929(10)  .0341(6)  .0378(6)  .0029(6)  -.0099(5)  -.0012(6)
  N1  .032(2)  .039(2)  .0319(19)  -.0022(16)  .0022(15)  -.0001(17)
  C2  .041(3)  .056(3)  .039(2)  -.006(2)  .0047(19)  .010(2)
  C3  .033(3)  .084(4)  .034(2)  -.010(3)  .0010(18)  .010(3)
  C4  .035(3)  .084(4)  .036(2)  -.011(2)  .0046(19)  -.017(2)
  C5  .024(2)  .061(3)  .040(3)  -.010(2)  .0049(18)  -.018(2)
  C6  .035(3)  .067(4)  .064(3)  -.010(3)  .011(2)  -.035(3)
  C7  .037(3)  .040(3)  .084(4)  -.004(2)  .010(3)  -.031(3)
  C8  .026(2)  .033(3)  .064(3)  -.0056(19)  .010(2)  -.012(2)
  C9  .031(3)  .031(3)  .088(4)  -.004(2)  .006(2)  -.001(3)
  C10  .035(3)  .037(3)  .067(3)  -.001(2)  .002(2)  .020(2)
  C11  .036(2)  .036(3)  .049(3)  -.0033(19)  .001(2)  .001(2)
  N12  .0335(19)  .037(2)  .0369(18)  -.0010(16)  .0038(15)  .0051(17)
  C13  .023(2)  .033(2)  .040(2)  -.0038(17)  .0029(17)  -.0046(18)
  C14  .019(2)  .039(3)  .045(2)  -.0046(18)  .0085(17)  -.009(2)
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
  N1 C2 . 1.331(5) y
  N1 C14 . 1.373(5) y
  C2 C3 . 1.395(6) ?
  C3 C4 . 1.363(6) ?
  C4 C5 . 1.394(6) ?
  C5 C14 . 1.404(5) ?
  C5 C6 . 1.427(6) ?
  C6 C7 . 1.355(6) ?
  C7 C8 . 1.418(5) ?
  C8 C13 . 1.404(5) ?
  C8 C9 . 1.405(6) ?
  C9 C10 . 1.358(6) ?
  C10 C11 . 1.394(6) ?
  C11 N12 . 1.321(5) y
  N12 C13 . 1.362(5) y
  C13 C14 . 1.428(5) ?