data_2008883
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1503
_journal_page_last  1506
_publ_section_title
;
Bis(1,10-phenanthrolin-1-ium)  chlorodiiodide(1-) dichloroiodide(1-)
;
loop_
_publ_author_name
  'Wang, Yan-Qia'
  'Wang, Zhe-Ming'
  'Liao, Chun-Sheng'
  'Yan, Chun-Hua'
_chemical_formula_moiety  '2C12 H9 N2 + , ClI2 - ,Cl2 I -'
_chemical_formula_sum  'C24 H18 Cl3 I3 N4'
_chemical_formula_weight  849.47
_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  8.9031(4)
_cell_length_b  15.7897(6)
_cell_length_c  20.0697(7)
_cell_angle_alpha  90
_cell_angle_beta  99.569(4)
_cell_angle_gamma  90
_cell_volume  2782.09(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.028
_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 0.47831(2) 0.587626(15) 0.615538(11) 0.04617(7) Uani d . 1 . . I
  I2 1.63491(3) 0.855484(18) 0.620324(13) 0.05699(8) Uani d . 1 . . I
  I3 1.33495(3) 0.848479(16) 0.634984(12) 0.05052(7) Uani d . 1 . . I
  Cl1 0.25467(12) 0.58865(8) 0.67946(6) 0.0685(3) Uani d . 1 . . Cl
  Cl2 0.70649(11) 0.58402(7) 0.55319(5) 0.0630(3) Uani d . 1 . . Cl
  Cl3 0.99198(9) 0.84289(6) 0.63021(4) 0.04643(18) Uani d . 1 . . Cl
  N1 0.9536(4) 0.7333(2) 0.49655(15) 0.0450(7) Uani d . 1 . . N
  N2 0.7510(4) 0.8575(2) 0.44705(17) 0.0572(8) Uani d . 1 . . N
  N3 1.0086(3) 0.7055(2) 0.74716(15) 0.0428(6) Uani d . 1 . . N
  N4 1.2223(3) 0.81198(19) 0.81463(15) 0.0482(7) Uani d . 1 . . N
  C1 1.0548(4) 0.6766(3) 0.5239(2) 0.0530(9) Uani d . 1 . . C
  C2 1.0797(5) 0.6050(3) 0.4887(2) 0.0588(10) Uani d . 1 . . C
  C3 0.9969(5) 0.5919(3) 0.4264(2) 0.0575(10) Uani d . 1 . . C
  C4 0.8879(4) 0.6512(2) 0.39718(19) 0.0497(8) Uani d . 1 . . C
  C5 0.7950(6) 0.6417(3) 0.3322(2) 0.0673(12) Uani d . 1 . . C
  C6 0.6947(6) 0.7005(4) 0.3077(2) 0.0702(13) Uani d . 1 . . C
  C7 0.6727(4) 0.7756(3) 0.34430(19) 0.0558(10) Uani d . 1 . . C
  C8 0.5696(5) 0.8402(4) 0.3204(3) 0.0725(13) Uani d . 1 . . C
  C9 0.5585(6) 0.9091(4) 0.3590(3) 0.0791(15) Uani d . 1 . . C
  C10 0.6495(6) 0.9150(3) 0.4213(3) 0.0734(13) Uani d . 1 . . C
  C11 0.7617(4) 0.7882(2) 0.40860(17) 0.0475(8) Uani d . 1 . . C
  C12 0.8685(4) 0.7243(2) 0.43442(16) 0.0422(7) Uani d . 1 . . C
  C13 0.9068(4) 0.6565(3) 0.7095(2) 0.0535(9) Uani d . 1 . . C
  C14 0.8731(5) 0.5786(3) 0.7334(2) 0.0623(11) Uani d . 1 . . C
  C15 0.9422(5) 0.5525(3) 0.7959(2) 0.0590(10) Uani d . 1 . . C
  C16 1.0499(4) 0.6048(2) 0.83543(18) 0.0459(8) Uani d . 1 . . C
  C17 1.1288(5) 0.5817(3) 0.9009(2) 0.0587(10) Uani d . 1 . . C
  C18 1.2319(6) 0.6339(3) 0.9360(2) 0.0619(11) Uani d . 1 . . C
  C19 1.2680(4) 0.7142(2) 0.90904(17) 0.0487(8) Uani d . 1 . . C
  C20 1.3780(5) 0.7701(3) 0.9428(2) 0.0583(10) Uani d . 1 . . C
  C21 1.4083(5) 0.8437(3) 0.9122(2) 0.0586(10) Uani d . 1 . . C
  C22 1.3265(5) 0.8616(3) 0.8483(2) 0.0556(9) Uani d . 1 . . C
  C23 1.1936(4) 0.7390(2) 0.84502(16) 0.0404(7) Uani d . 1 . . C
  C24 1.0821(4) 0.6829(2) 0.80892(16) 0.0387(7) Uani d . 1 . . C
  H1 0.936(4) 0.773(2) 0.5157(19) 0.046(11) Uiso d . 1 . . H
  H2 1.103(5) 0.686(3) 0.565(2) 0.063(12) Uiso d . 1 . . H
  H3 1.144(5) 0.570(3) 0.508(2) 0.066(14) Uiso d . 1 . . H
  H4 1.013(5) 0.543(3) 0.407(2) 0.061(12) Uiso d . 1 . . H
  H5 0.805(5) 0.591(3) 0.310(2) 0.075(14) Uiso d . 1 . . H
  H6 0.631(6) 0.689(4) 0.268(3) 0.103(18) Uiso d . 1 . . H
  H7 0.508(5) 0.832(3) 0.277(2) 0.075(14) Uiso d . 1 . . H
  H8 0.502(6) 0.950(3) 0.346(3) 0.085(17) Uiso d . 1 . . H
  H9 0.659(7) 0.972(4) 0.453(3) 0.12(2) Uiso d . 1 . . H
  H10 1.026(4) 0.750(3) 0.7308(19) 0.050(11) Uiso d . 1 . . H
  H11 0.867(4) 0.677(2) 0.6706(19) 0.049(11) Uiso d . 1 . . H
  H12 0.803(5) 0.547(3) 0.709(2) 0.059(12) Uiso d . 1 . . H
  H13 0.929(5) 0.503(3) 0.812(2) 0.074(14) Uiso d . 1 . . H
  H14 1.113(5) 0.530(3) 0.917(2) 0.082(15) Uiso d . 1 . . H
  H15 1.283(5) 0.617(3) 0.979(2) 0.077(14) Uiso d . 1 . . H
  H16 1.431(4) 0.755(3) 0.985(2) 0.060(11) Uiso d . 1 . . H
  H17 1.485(5) 0.888(3) 0.936(2) 0.071(13) Uiso d . 1 . . H
  H18 1.355(5) 0.907(3) 0.831(2) 0.067(14) 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 0.04129(12) 0.04398(12) 0.05023(12) 0.00735(9) -0.00119(9) -0.00296(9)
  I2 0.04977(14) 0.06604(17) 0.05857(15) -0.00254(12) 0.01897(11) 0.00421(12)
  I3 0.04779(13) 0.05446(14) 0.05118(13) -0.00097(10) 0.01369(10) 0.00299(10)
  Cl1 0.0545(6) 0.0747(7) 0.0798(7) 0.0033(5) 0.0214(5) -0.0048(6)
  Cl2 0.0486(5) 0.0814(7) 0.0597(5) 0.0061(5) 0.0107(4) -0.0087(5)
  Cl3 0.0363(4) 0.0489(5) 0.0535(4) -0.0013(3) 0.0056(3) -0.0033(4)
  N1 0.0478(17) 0.0408(16) 0.0463(16) -0.0020(13) 0.0070(13) -0.0055(13)
  N2 0.066(2) 0.0479(18) 0.0584(19) 0.0073(15) 0.0138(16) 0.0034(15)
  N3 0.0403(15) 0.0394(16) 0.0476(15) -0.0002(12) 0.0039(12) 0.0026(13)
  N4 0.0519(17) 0.0425(16) 0.0487(16) -0.0002(13) 0.0043(13) -0.0013(13)
  C1 0.044(2) 0.053(2) 0.059(2) -0.0038(17) 0.0037(17) 0.0042(18)
  C2 0.048(2) 0.051(2) 0.077(3) 0.0015(18) 0.011(2) 0.005(2)
  C3 0.058(2) 0.046(2) 0.072(3) -0.0029(18) 0.021(2) -0.007(2)
  C4 0.051(2) 0.051(2) 0.0505(19) -0.0075(16) 0.0155(16) -0.0057(16)
  C5 0.079(3) 0.069(3) 0.055(2) -0.012(2) 0.013(2) -0.017(2)
  C6 0.073(3) 0.089(3) 0.045(2) -0.011(3) 0.001(2) -0.006(2)
  C7 0.049(2) 0.073(3) 0.0461(19) -0.0043(19) 0.0093(16) 0.0115(18)
  C8 0.060(3) 0.094(4) 0.061(3) -0.003(3) 0.004(2) 0.029(3)
  C9 0.069(3) 0.079(4) 0.090(4) 0.017(3) 0.013(3) 0.035(3)
  C10 0.077(3) 0.060(3) 0.085(3) 0.011(2) 0.018(3) 0.014(2)
  C11 0.0484(19) 0.052(2) 0.0438(17) -0.0064(16) 0.0139(15) 0.0044(15)
  C12 0.0414(17) 0.0446(18) 0.0426(16) -0.0057(14) 0.0129(13) 0.0018(14)
  C13 0.047(2) 0.055(2) 0.055(2) -0.0024(17) -0.0049(17) -0.0015(18)
  C14 0.047(2) 0.056(2) 0.078(3) -0.0120(19) -0.0068(19) -0.003(2)
  C15 0.056(2) 0.041(2) 0.079(3) -0.0060(18) 0.008(2) 0.004(2)
  C16 0.0471(19) 0.0384(18) 0.0537(19) 0.0018(14) 0.0125(15) 0.0028(15)
  C17 0.073(3) 0.049(2) 0.054(2) 0.004(2) 0.0107(19) 0.0114(18)
  C18 0.080(3) 0.062(3) 0.0413(19) 0.008(2) 0.0023(19) 0.0068(18)
  C19 0.052(2) 0.052(2) 0.0407(17) 0.0077(17) 0.0048(15) -0.0061(15)
  C20 0.060(2) 0.064(3) 0.045(2) 0.008(2) -0.0042(17) -0.0114(18)
  C21 0.055(2) 0.057(2) 0.060(2) -0.0039(19) -0.0015(18) -0.0155(19)
  C22 0.055(2) 0.046(2) 0.063(2) -0.0085(18) 0.0035(18) -0.0053(18)
  C23 0.0375(16) 0.0412(17) 0.0427(16) 0.0043(13) 0.0065(13) -0.0043(14)
  C24 0.0359(16) 0.0378(16) 0.0433(16) 0.0040(13) 0.0094(13) -0.0015(13)
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 . 2.5417(11) Y
  I1 Cl2 . 2.5575(10) Y
  I2 I3 . 2.7371(4) Y
  I3 Cl3 . 3.0404(9) Y
  Cl3 I2 1_455 3.1584(9) Y
  N1 C1 . 1.323(5) ?
  N1 C12 . 1.355(4) ?
  N1 H1 . 0.76(4) ?
  N2 C10 . 1.324(6) ?
  N2 C11 . 1.351(5) ?
  N3 C13 . 1.329(5) ?
  N3 C24 . 1.350(4) ?
  N3 H10 . 0.80(4) ?
  N4 C22 . 1.312(5) ?
  N4 C23 . 1.348(4) ?
  C1 C2 . 1.372(6) ?
  C1 H2 . 0.88(4) ?
  C2 C3 . 1.358(6) ?
  C2 H3 . 0.84(4) ?
  C3 C4 . 1.404(6) ?
  C3 H4 . 0.89(4) ?
  C4 C12 . 1.401(5) ?
  C4 C5 . 1.432(6) ?
  C5 C6 . 1.324(7) ?
  C5 H5 . 0.93(5) ?
  C6 C7 . 1.426(7) ?
  C6 H6 . 0.92(5) ?
  C7 C8 . 1.402(6) ?
  C7 C11 . 1.412(5) ?
  C8 C9 . 1.350(8) ?
  C8 H7 . 0.95(5) ?
  C9 C10 . 1.375(8) ?
  C9 H8 . 0.84(5) ?
  C10 H9 . 1.09(6) ?
  C11 C12 . 1.424(5) ?
  C13 C14 . 1.371(6) ?
  C13 H11 . 0.86(4) ?
  C14 C15 . 1.365(6) ?
  C14 H12 . 0.89(4) ?
  C15 C16 . 1.407(5) ?
  C15 H13 . 0.87(5) ?
  C16 C24 . 1.390(5) ?
  C16 C17 . 1.430(5) ?
  C17 C18 . 1.342(6) ?
  C17 H14 . 0.91(5) ?
  C18 C19 . 1.437(6) ?
  C18 H15 . 0.95(5) ?
  C19 C23 . 1.400(5) ?
  C19 C20 . 1.405(5) ?
  C20 C21 . 1.362(6) ?
  C20 H16 . 0.93(4) ?
  C21 C22 . 1.394(6) ?
  C21 H17 . 1.04(5) ?
  C22 H18 . 0.86(4) ?
  C23 C24 . 1.434(4) ?