#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008989.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_2008989
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1506
_journal_page_last  1508
_publ_section_title
;
1,10-Phenanthrolinium(2+) dichloroiodide(1-) chloride
;
loop_
_publ_author_name
  'Wang, Zhe-Ming'
  'Wang, Yan-Qia'
  'Liao, Chun-Sheng'
  'Yan, Chun-Hua'
_chemical_formula_moiety  'C12 H10 N2 2+, I1 Cl2 1-, Cl 1-'
_chemical_formula_sum  'C12 H10 Cl3 I N2'
_chemical_formula_weight  415.47
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  25.1766(10)
_cell_length_b  6.6867(3)
_cell_length_c  19.3304(7)
_cell_angle_alpha  90.00
_cell_angle_beta  113.807(3)
_cell_angle_gamma  90.00
_cell_volume  2977.3(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.854
_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
  I1 0.5000 0.60730(5) 0.7500 0.04532(9) Uani d S 1 . . I
  I2 0.5000 1.0000 0.5000 0.04959(9) Uani d S 1 . . I
  Cl1 0.60788(4) 0.59938(15) 0.77674(5) 0.0572(2) Uani d . 1 . . Cl
  Cl2 0.49036(3) 0.74997(16) 0.39624(5) 0.0578(2) Uani d . 1 . . Cl
  Cl3 0.23404(4) 0.47104(15) 0.18731(4) 0.0581(2) Uani d . 1 . . Cl
  N1 0.17955(10) 0.4378(4) 0.29888(13) 0.0405(5) Uani d . 1 . . N
  N2 0.30368(10) 0.4784(4) 0.35927(13) 0.0390(5) Uani d . 1 . . N
  C1 0.12287(14) 0.4092(6) 0.27063(19) 0.0521(8) Uani d . 1 . . C
  C2 0.09313(14) 0.4071(6) 0.3173(2) 0.0540(8) Uani d . 1 . . C
  C3 0.12298(14) 0.4363(5) 0.3927(2) 0.0470(7) Uani d . 1 . . C
  C4 0.18333(12) 0.4647(4) 0.42346(15) 0.0350(5) Uani d . 1 . . C
  C5 0.21622(14) 0.4921(4) 0.50262(16) 0.0395(6) Uani d . 1 . . C
  C6 0.27449(14) 0.5114(4) 0.53120(15) 0.0407(6) Uani d . 1 . . C
  C7 0.30476(12) 0.5066(4) 0.48267(15) 0.0355(6) Uani d . 1 . . C
  C8 0.36529(14) 0.5224(5) 0.51043(18) 0.0479(7) Uani d . 1 . . C
  C9 0.39313(14) 0.5155(6) 0.4631(2) 0.0551(9) Uani d . 1 . . C
  C10 0.36088(14) 0.4924(5) 0.38637(19) 0.0498(8) Uani d . 1 . . C
  C11 0.27358(11) 0.4841(4) 0.40443(14) 0.0325(5) Uani d . 1 . . C
  C12 0.21184(11) 0.4638(4) 0.37421(14) 0.0329(5) Uani d . 1 . . C
  H1 0.1992(17) 0.444(6) 0.263(2) 0.071(12) Uiso d . 1 . . H
  H2 0.1043(14) 0.392(5) 0.217(2) 0.052(10) Uiso d . 1 . . H
  H3 0.0546(16) 0.401(6) 0.298(2) 0.056(10) Uiso d . 1 . . H
  H4 0.1027(16) 0.445(6) 0.423(2) 0.059(10) Uiso d . 1 . . H
  H5 0.1952(14) 0.500(5) 0.5304(19) 0.046(9) Uiso d . 1 . . H
  H6 0.3010(14) 0.533(5) 0.5882(18) 0.045(9) Uiso d . 1 . . H
  H7 0.3819(17) 0.540(6) 0.559(2) 0.067(12) Uiso d . 1 . . H
  H8 0.4355(17) 0.528(5) 0.482(2) 0.060(11) Uiso d . 1 . . H
  H9 0.3776(16) 0.480(5) 0.346(2) 0.059(11) Uiso d . 1 . . H
  H10 0.2796(16) 0.463(6) 0.304(2) 0.063(11) 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
  I1 0.05362(16) 0.04430(16) 0.04142(14) 0.000 0.02267(12) 0.000
  I2 0.03718(13) 0.0676(2) 0.04404(15) -0.00385(13) 0.01644(11) 0.00031(13)
  Cl1 0.0533(4) 0.0623(5) 0.0597(5) -0.0004(4) 0.0266(4) -0.0035(4)
  Cl2 0.0479(4) 0.0777(6) 0.0471(4) -0.0037(4) 0.0183(3) -0.0086(4)
  Cl3 0.0756(5) 0.0739(6) 0.0309(3) -0.0042(4) 0.0278(3) -0.0004(4)
  N1 0.0426(12) 0.0471(14) 0.0296(11) -0.0012(11) 0.0124(9) -0.0005(10)
  N2 0.0432(12) 0.0452(14) 0.0344(11) 0.0003(11) 0.0216(10) 0.0033(10)
  C1 0.0444(16) 0.059(2) 0.0431(16) -0.0044(15) 0.0079(13) -0.0010(16)
  C2 0.0352(15) 0.056(2) 0.065(2) -0.0029(15) 0.0150(14) 0.0031(17)
  C3 0.0465(16) 0.0430(17) 0.0606(19) -0.0002(13) 0.0310(15) 0.0036(15)
  C4 0.0416(13) 0.0328(13) 0.0364(13) 0.0025(11) 0.0220(11) 0.0036(11)
  C5 0.0555(16) 0.0380(15) 0.0355(13) 0.0026(13) 0.0292(13) 0.0030(11)
  C6 0.0584(17) 0.0383(16) 0.0269(12) 0.0002(13) 0.0189(12) -0.0005(11)
  C7 0.0430(13) 0.0351(14) 0.0279(11) 0.0000(11) 0.0136(10) 0.0027(10)
  C8 0.0456(16) 0.0535(19) 0.0365(14) -0.0040(14) 0.0082(12) 0.0033(14)
  C9 0.0390(15) 0.068(2) 0.0553(19) -0.0017(16) 0.0161(14) 0.0105(17)
  C10 0.0430(15) 0.063(2) 0.0496(17) 0.0004(15) 0.0251(14) 0.0063(15)
  C11 0.0394(13) 0.0319(13) 0.0281(11) 0.0004(10) 0.0157(10) 0.0018(10)
  C12 0.0390(13) 0.0314(13) 0.0299(11) 0.0004(11) 0.0155(10) 0.0010(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
  I1 Cl1 2_656 2.5522(8) ?
  I1 Cl1 . 2.5522(8) y
  I2 Cl2 5_676 2.5464(9) ?
  I2 Cl2 . 2.5464(9) y
  N1 C1 . 1.320(4) y
  N1 C12 . 1.362(3) y
  N1 H1 . 1.00(4) ?
  N2 C10 . 1.322(4) y
  N2 C11 . 1.368(3) y
  N2 H10 . 0.99(4) ?
  C1 C2 . 1.386(5) y
  C1 H2 . 0.95(3) ?
  C2 C3 . 1.358(5) y
  C2 H3 . 0.89(4) ?
  C3 C4 . 1.403(4) y
  C3 H4 . 0.92(4) ?
  C4 C12 . 1.405(4) y
  C4 C5 . 1.428(4) y
  C5 C6 . 1.349(4) y
  C5 H5 . 0.90(3) ?
  C6 C7 . 1.428(4) y
  C6 H6 . 1.04(3) ?
  C7 C8 . 1.400(4) y
  C7 C11 . 1.403(3) y
  C8 C9 . 1.359(5) y
  C8 H7 . 0.86(4) ?
  C9 C10 . 1.382(5) y
  C9 H8 . 0.98(4) ?
  C10 H9 . 1.03(4) ?
  C11 C12 . 1.429(4) y