#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007100.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_2007100
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  359
_journal_page_last  361
_publ_section_title
;
1,10-Phenanthrolinium Hydrochloride Bis(1,10-phenanthroline) Solvate at 143 K
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Gebhardt, Frank'
  'Bolte, Michael'
_chemical_formula_moiety  'C12 H9 N2 , 2(C12 H8 N2), Cl'
_chemical_formula_sum  'C36 H25 Cl N6'
_chemical_formula_iupac  '(C12 H9 N2) + , Cl - , 2(C12 H8 N2)'
_chemical_formula_weight  577.07
_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  12.92740(10)
_cell_length_b  10.73530(10)
_cell_length_c  20.1194(2)
_cell_angle_alpha  90
_cell_angle_beta  92.8490(10)
_cell_angle_gamma  90
_cell_volume  2788.71(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  143
_exptl_crystal_density_diffrn  1.374
_diffrn_ambient_temperature  143
_refine_ls_R_factor_obs  .0539
_refine_ls_wR_factor_obs  .1053
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1  .92148(4)  .96326(6)  .32408(3)  .03224(17) Uani d . 1 . Cl
  N1  .43370(15)  .87732(17)  .66241(9)  .0291(5) Uani d . 1 . N
  C1  .33924(19)  .8442(2)  .67817(13)  .0340(6) Uani d . 1 . C
  H1  .2823  .8865  .6566  .041 Uiso calc R 1 . H
  C2  .3174(2)  .7516(2)  .72426(13)  .0377(6) Uani d . 1 . C
  H2  .2480  .7310  .7331  .045 Uiso calc R 1 . H
  C3  .3988(2)  .6915(2)  .75624(13)  .0362(6) Uani d . 1 . C
  H3  .3863  .6285  .7880  .043 Uiso calc R 1 . H
  C4  .50063(19)  .7231(2)  .74214(11)  .0294(5) Uani d . 1 . C
  C5  .5883(2)  .6639(2)  .77468(12)  .0358(6) Uani d . 1 . C
  H5  .5774  .6009  .8067  .043 Uiso calc R 1 . H
  C6  .6855(2)  .6951(2)  .76114(12)  .0372(6) Uani d . 1 . C
  H6  .7422  .6537  .7834  .045 Uiso calc R 1 . H
  C7  .70423(19)  .7905(2)  .71323(11)  .0297(5) Uani d . 1 . C
  C8  .80495(19)  .8272(2)  .69868(13)  .0362(6) Uani d . 1 . C
  H8  .8631  .7887  .7209  .043 Uiso calc R 1 . H
  C9  .81932(19)  .9185(2)  .65231(13)  .0363(6) Uani d . 1 . C
  H9  .8869  .9446  .6420  .044 Uiso calc R 1 . H
  C10  .73116(19)  .9720(2)  .62076(12)  .0327(6) Uani d . 1 . C
  H10  .7415 1.0348  .5885  .039 Uiso calc R 1 . H
  N2  .63439(15)  .94176(17)  .63257(9)  .0284(5) Uani d . 1 . N
  C11  .61996(18)  .8515(2)  .67889(11)  .0248(5) Uani d . 1 . C
  C12  .51495(17)  .8175(2)  .69417(11)  .0251(5) Uani d . 1 . C
  N3  .87102(15)  .52197(18)  .43383(9)  .0304(5) Uani d . 1 . N
  C21  .88497(19)  .5294(3)  .36896(12)  .0364(6) Uani d . 1 . C
  H21  .8746  .6081  .3480  .044 Uiso calc R 1 . H
  C22  .91390(19)  .4294(3)  .32943(13)  .0385(6) Uani d . 1 . C
  H22  .9238  .4405  .2833  .046 Uiso calc R 1 . H
  C23  .92758(19)  .3150(3)  .35873(12)  .0352(6) Uani d . 1 . C
  H23  .9458  .2450  .3329  .042 Uiso calc R 1 . H
  C24  .91455(17)  .3017(2)  .42746(11)  .0291(5) Uani d . 1 . C
  C25  .93232(18)  .1854(2)  .46123(12)  .0330(6) Uani d . 1 . C
  H25  .9485  .1130  .4366  .040 Uiso calc R 1 . H
  C26  .92615(19)  .1785(2)  .52811(12)  .0320(6) Uani d . 1 . C
  H26  .9407  .1016  .5500  .038 Uiso calc R 1 . H
  C27  .89812(17)  .2846(2)  .56659(11)  .0268(5) Uani d . 1 . C
  C28  .89458(18)  .2799(2)  .63659(12)  .0321(6) Uani d . 1 . C
  H28  .9115  .2050  .6599  .039 Uiso calc R 1 . H
  C29  .86655(19)  .3841(2)  .67056(12)  .0322(6) Uani d . 1 . C
  H29  .8656  .3837  .7177  .039 Uiso calc R 1 . H
  C30  .83941(19)  .4908(2)  .63430(12)  .0311(6) Uani d . 1 . C
  H30  .8169  .5614  .6581  .037 Uiso calc R 1 . H
  N4  .84298(15)  .50049(17)  .56864(9)  .0280(5) Uani d . 1 . N
  C31  .87500(17)  .3984(2)  .53444(11)  .0247(5) Uani d . 1 . C
  C32  .88636(17)  .4085(2)  .46339(11)  .0269(5) Uani d . 1 . C
  N5  .60697(15)  .54225(18)  .58860(9)  .0287(5) Uani d . 1 . N
  C41  .5472(2)  .4675(2)  .62308(12)  .0332(6) Uani d . 1 . C
  H41  .5800  .4043  .6496  .040 Uiso calc R 1 . H
  C42  .4398(2)  .4762(2)  .62265(12)  .0344(6) Uani d . 1 . C
  H42  .4009  .4197  .6478  .041 Uiso calc R 1 . H
  C43  .39081(19)  .5678(2)  .58531(12)  .0342(6) Uani d . 1 . C
  H43  .3175  .5752  .5843  .041 Uiso calc R 1 . H
  C44  .45032(18)  .6506(2)  .54848(11)  .0284(5) Uani d . 1 . C
  C45  .40620(19)  .7512(2)  .50929(12)  .0347(6) Uani d . 1 . C
  H45  .3332  .7620  .5065  .042 Uiso calc R 1 . H
  C46  .46642(19)  .8304(2)  .47643(12)  .0326(6) Uani d . 1 . C
  H46  .4355  .8968  .4514  .039 Uiso calc R 1 . H
  C47  .57684(18)  .8154(2)  .47895(11)  .0272(5) Uani d . 1 . C
  C48  .6424(2)  .8961(2)  .44565(11)  .0317(6) Uani d . 1 . C
  H48  .6140  .9655  .4219  .038 Uiso calc R 1 . H
  C49  .7475(2)  .8753(2)  .44718(12)  .0336(6) Uani d . 1 . C
  H49  .7920  .9299  .4248  .040 Uiso calc R 1 . H
  C50  .7871(2)  .7728(2)  .48204(12)  .0318(6) Uani d . 1 . C
  H50  .8594  .7565  .4826  .038 Uiso calc R 1 . H
  N6  .72584(15)  .69682(18)  .51471(10)  .0279(5) Uani d . 1 . N
  H6N  .762(2)  .624(3)  .5376(15)  .069(10) Uiso d . 1 . H
  C51  .62144(17)  .7151(2)  .51479(11)  .0242(5) Uani d . 1 . C
  C52  .55851(17)  .6325(2)  .55199(11)  .0249(5) 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  .0273(3)  .0396(4)  .0297(3)  -.0025(3)  .0005(2)  .0013(3)
  N1  .0272(11)  .0266(10)  .0334(11)  .0021(9)  .0015(9)  -.0001(9)
  C1  .0283(14)  .0311(14)  .0428(15)  .0016(11)  .0029(11)  .0001(12)
  C2  .0341(15)  .0370(15)  .0429(15)  -.0057(12)  .0105(12)  -.0063(12)
  C3  .0478(17)  .0272(13)  .0346(14)  -.0050(12)  .0118(12)  -.0004(11)
  C4  .0397(14)  .0235(12)  .0249(12)  .0011(10)  .0023(11)  -.0023(10)
  C5  .0502(17)  .0287(13)  .0282(13)  .0045(12)  .0005(12)  .0026(11)
  C6  .0476(17)  .0316(14)  .0313(14)  .0119(12)  -.0083(12)  .0008(11)
  C7  .0341(14)  .0281(13)  .0264(13)  .0066(11)  -.0021(10)  -.0063(10)
  C8  .0267(13)  .0424(15)  .0390(15)  .0071(11)  -.0042(11)  -.0118(12)
  C9  .0265(14)  .0411(15)  .0414(15)  -.0008(11)  .0015(11)  -.0113(13)
  C10  .0317(14)  .0335(14)  .0335(14)  -.0024(11)  .0062(11)  -.0031(11)
  N2  .0291(11)  .0272(11)  .0291(11)  -.0012(8)  .0031(9)  -.0023(9)
  C11  .0280(12)  .0228(12)  .0235(12)  .0024(10)  .0000(10)  -.0046(10)
  C12  .0284(13)  .0229(12)  .0239(12)  .0029(10)  .0004(10)  -.0022(9)
  N3  .0264(11)  .0341(12)  .0308(11)  -.0019(9)  .0022(8)  .0067(9)
  C21  .0315(14)  .0461(16)  .0314(14)  -.0034(12)  .0002(11)  .0116(12)
  C22  .0346(15)  .0544(18)  .0265(13)  -.0048(13)  .0020(11)  .0034(13)
  C23  .0301(14)  .0456(16)  .0300(14)  -.0027(12)  .0025(11)  -.0052(12)
  C24  .0224(12)  .0364(14)  .0286(13)  -.0038(10)  .0019(10)  -.0018(11)
  C25  .0300(14)  .0329(14)  .0361(14)  -.0024(11)  .0027(11)  -.0063(11)
  C26  .0342(14)  .0254(13)  .0364(14)  .0010(11)  .0017(11)  .0015(11)
  C27  .0243(12)  .0266(12)  .0296(13)  -.0005(10)  .0009(10)  .0015(10)
  C28  .0321(14)  .0325(14)  .0315(14)  -.0020(11)  -.0012(11)  .0056(11)
  C29  .0330(14)  .0377(15)  .0258(13)  -.0027(11)  .0013(10)  .0005(11)
  C30  .0330(14)  .0314(14)  .0289(13)  .0009(11)  .0016(11)  -.0025(10)
  N4  .0272(11)  .0282(11)  .0288(11)  .0015(8)  .0022(8)  .0007(8)
  C31  .0188(11)  .0291(12)  .0264(12)  -.0029(9)  .0010(9)  -.0003(10)
  C32  .0198(12)  .0303(13)  .0304(13)  -.0027(10)  .0011(10)  .0023(11)
  N5  .0328(11)  .0255(10)  .0279(11)  .0003(9)  .0019(9)  .0032(9)
  C41  .0405(15)  .0306(13)  .0287(13)  -.0004(12)  .0037(11)  .0065(11)
  C42  .0372(15)  .0353(14)  .0313(13)  -.0102(12)  .0082(11)  -.0004(12)
  C43  .0274(14)  .0382(15)  .0371(15)  -.0059(11)  .0017(11)  -.0050(12)
  C44  .0292(13)  .0281(13)  .0276(13)  -.0013(10)  -.0018(10)  -.0056(10)
  C45  .0296(14)  .0369(15)  .0373(14)  .0066(11)  -.0020(11)  -.0015(12)
  C46  .0370(14)  .0307(13)  .0295(13)  .0090(11)  -.0059(11)  .0000(11)
  C47  .0360(14)  .0236(12)  .0219(12)  .0027(10)  .0003(10)  -.0019(10)
  C48  .0460(16)  .0244(13)  .0247(13)  .0006(11)  .0026(11)  -.0005(10)
  C49  .0432(16)  .0274(13)  .0309(14)  -.0048(11)  .0078(11)  .0035(11)
  C50  .0311(14)  .0310(13)  .0337(13)  -.0017(11)  .0051(11)  -.0003(11)
  N6  .0304(11)  .0242(11)  .0291(11)  .0004(9)  .0026(9)  .0008(9)
  C51  .0274(12)  .0224(12)  .0228(12)  .0030(10)  .0017(9)  -.0040(9)
  C52  .0288(13)  .0222(12)  .0236(12)  .0004(10)  -.0001(10)  -.0027(9)
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 C1 . 1.325(3) ?
  N1 C12 . 1.363(3) ?
  C1 C2 . 1.398(3) ?
  C2 C3 . 1.367(4) ?
  C3 C4 . 1.402(3) ?
  C4 C12 . 1.418(3) ?
  C4 C5 . 1.429(3) ?
  C5 C6 . 1.341(4) ?
  C6 C7 . 1.436(3) ?
  C7 C8 . 1.405(3) ?
  C7 C11 . 1.420(3) ?
  C8 C9 . 1.373(4) ?
  C9 C10 . 1.400(3) ?
  C10 N2 . 1.325(3) ?
  N2 C11 . 1.364(3) ?
  C11 C12 . 1.453(3) ?
  N3 C21 . 1.329(3) ?
  N3 C32 . 1.366(3) ?
  C21 C22 . 1.399(4) ?
  C22 C23 . 1.370(4) ?
  C23 C24 . 1.409(3) ?
  C24 C32 . 1.413(3) ?
  C24 C25 . 1.435(3) ?
  C25 C26 . 1.354(3) ?
  C26 C27 . 1.434(3) ?
  C27 C31 . 1.408(3) ?
  C27 C28 . 1.412(3) ?
  C28 C29 . 1.370(3) ?
  C29 C30 . 1.394(3) ?
  C30 N4 . 1.328(3) ?
  N4 C31 . 1.369(3) ?
  C31 C32 . 1.448(3) ?
  N5 C41 . 1.332(3) ?
  N5 C52 . 1.352(3) ?
  C41 C42 . 1.392(3) ?
  C42 C43 . 1.372(3) ?
  C43 C44 . 1.410(3) ?
  C44 C52 . 1.410(3) ?
  C44 C45 . 1.438(3) ?
  C45 C46 . 1.348(3) ?
  C46 C47 . 1.435(3) ?
  C47 C51 . 1.404(3) ?
  C47 C48 . 1.405(3) ?
  C48 C49 . 1.375(3) ?
  C49 C50 . 1.389(3) ?
  C50 N6 . 1.333(3) ?
  N6 C51 . 1.364(3) ?
  C51 C52 . 1.438(3) ?