#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007291.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_2007291
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  621
_journal_page_last  623
_publ_section_title
;
Two-Dimensional Stacking of Dichloro(dipyridophenazine)platinum(II)
;
loop_
_publ_author_name
  'Kato, Masako'
  'Kosuge, Chizuko'
  'Yano, Shigenobu'
  'Kimura, Masaru'
_chemical_formula_moiety  'C18 H10 Cl2 N4 Pt '
_chemical_formula_sum  'C18 H10 Cl2 N4 Pt '
_chemical_formula_structural  '(Pt Cl2 (C18 H10 N4))'
_chemical_formula_iupac  '[Pt Cl2 (C18 H10 N4)]'
_chemical_formula_weight  548.30
_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'
  '  -x,  +y,1/2-z'
  '  -x,  +y,1/2-z'
  '  -x,  -y,  -z'
  '  -x,  -y,  -z'
  '  +x,  -y,1/2+z'
  '  +x,  -y,1/2+z'
_cell_length_a  29.357(4)
_cell_length_b  7.096(6)
_cell_length_c  20.201(4)
_cell_angle_alpha  90
_cell_angle_beta  128.472(8)
_cell_angle_gamma  90
_cell_volume  3294(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293.2
_exptl_crystal_density_diffrn  2.211
_exptl_crystal_density_meas  2.205
_diffrn_ambient_temperature  293.2
_refine_ls_R_factor_obs  .076
_refine_ls_wR_factor_obs  .103
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Pt1  .28273(2)  .03118(5)  .51912(2)  .04600(10)
  Uani d . . 1.00
  Cl1  .29210(10)
  .0695(4)  .4155(2)  .0674(9) Uani d . . 1.00
  Cl2  .37830(10)
  .1021(4)  .6179(2)  .0766(9) Uani d . . 1.00
  N1  .1976(3)  -.0332(9)  .4384(4)  .043(2) Uani d . . 1.00
  N2  .2692(3)  -.0112(9)  .6042(4)  .042(2) Uani d . . 1.00
  N3  .0395(3)  -.1920(10)
  .4424(5)  .058(2) Uani d . . 1.00
  N4  .1178(3)  -.1700(10)
  .6212(5)  .054(2) Uani d . . 1.00
  C1  .1621(5)  -.0460(10)
  .3548(6)  .062(3) Uani d . . 1.00
  C2  .1043(5)  -.095(2)  .3089(6)  .071(3) Uani d . . 1.00
  C3  .0793(5)  -.131(2)  .3481(6)  .071(3) Uani d . . 1.00
  C4  .1157(4)  -.1170(10)
  .4362(5)  .048(2) Uani d . . 1.00
  C5  .1731(4)  -.0720(10)
  .4787(5)  .040(2) Uani d . . 1.00
  C6  .0948(4)  -.1500(10)
  .4847(6)  .051(3) Uani d . . 1.00
  C7  .0212(4)  -.2240(10)
  .4894(7)  .060(3) Uani d . . 1.00
  C8  -.0387(4)  -.2690(10)
  .4481(8)  .079(4) Uani d . . 1.00
  C9  -.0551(5)  -.302(2)  .4970(10)
  .091(5) Uani d . . 1.00
  C10  -.0165(5)  -.2960(10)
  .5854(10)  .081(4) Uani d . . 1.00
  C11  .0407(4)  -.2520(10)
  .6261(7)  .070(4) Uani d . . 1.00
  C12  .0613(4)  -.2140(10)
  .5796(7)  .057(3) Uani d . . 1.00
  C13  .1340(3)  -.1380(10)
  .5735(6)  .045(2) Uani d . . 1.00
  C14  .1946(4)  -.0900(10)
  .6168(5)  .044(2) Uani d . . 1.00
  C15  .2353(4)  -.0740(10)
  .7033(5)  .050(3) Uani d . . 1.00
  C16  .2926(4)  -.0300(10)
  .7400(6)  .055(3) Uani d . . 1.00
  C17  .3078(4)  .0000(10)
  .6885(5)  .053(3) Uani d . . 1.00
  C18  .2133(3)  -.0570(10)  .5689(5)  .038(2) Uani d . . 1.00
  H1  .1770  -.0205  .3254  .0747 Uiso calc C1 . 1.00
  H2  .0809  -.1048  .2491  .0847 Uiso calc C2 . 1.00
  H3  .0393  -.1626  .3162  .0853 Uiso calc C3 . 1.00
  H4  -.0663  -.2742  .3882  .0944 Uiso calc C8 . 1.00
  H5  -.0947  -.3318  .4699  .1095 Uiso calc C9 . 1.00
  H6  -.0298  -.3212  .6169  .0976 Uiso calc C10 . 1.00
  H7  .0670  -.2482  .6861  .0841 Uiso calc C11 . 1.00
  H8  .2241  -.0920  .7379  .0599 Uiso calc C15 . 1.00
  H9  .3209  -.0210  .7997  .0663 Uiso calc C16 . 1.00
  H10  .3471  .0299  .7138  .0633 Uiso calc C17 . 1.00
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
  Pt1  .0624(2)  .0378(2)  .0567(2)  .0043(2)  .0465(2)  .0033(2)
  Cl1  .096(2)  .064(2)  .076(2)  .0050(10)
  .070(2)  .0050(10)
  Cl2  .070(2)  .076(2)  .106(2)  .0000(10)
  .066(2)  .006(2)
  N1  .053(4)  .046(4)  .039(4)  .010(3)  .032(3)  .005(3)
  N2  .047(4)  .038(4)  .048(4)  .006(3)  .034(3)  .002(3)
  N3  .043(4)  .042(4)  .066(5)  .005(3)  .023(4)  .007(4)
  N4  .047(4)  .049(4)  .076(5)  .002(3)  .043(4)  .000(4)
  C1  .084(7)  .052(6)  .053(5)  .000(5)  .044(6)  -.006(5)
  C2  .092(8)  .063(6)  .041(5)  -.010(6)  .033(6)  .002(5)
  C3  .066(7)  .073(7)  .051(6)  .004(6)  .025(5)  .004(5)
  C4  .052(5)  .040(5)  .039(4)  .003(4)  .022(4)  .000(4)
  C5  .053(5)  .027(4)  .042(4)  .007(3)  .030(4)  .009(3)
  C6  .043(5)  .036(5)  .065(6)  .005(4)  .029(5)  .004(4)
  C7  .045(5)  .038(5)  .090(8)  .007(4)  .038(6)  .010(5)
  C8  .042(6)  .057(7)  .118(10)  -.008(5)  .040(7)  -.008(6)
  C9  .046(6)  .066(8)  .160(10)
  -.004(6)  .064(8)  -.010(8)
  C10  .067(7)  .050(6)  .150(10)
  -.010(5)  .082(8)  -.011(7)
  C11  .072(7)  .055(6)  .105(9)  .004(5)  .066(7)  .001(6)
  C12  .062(6)  .032(5)  .098(8)  .009(4)  .059(6)  .008(5)
  C13  .040(4)  .035(4)  .068(6)  .007(3)  .038(5)  .009(4)
  C14  .052(5)  .043(4)  .048(5)  .003(4)  .037(4)  .001(4)
  C15  .057(5)  .057(6)  .051(5)  -.005(4)  .041(5)  .000(4)
  C16  .055(5)  .066(6)  .049(5)  -.009(5)  .035(4)  -.008(4)
  C17  .042(4)  .075(7)  .045(5)  -.005(4)  .028(4)  .001(4)
  C18  .048(4)  .029(4)  .039(4)  .001(3)  .027(4)  .002(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pt1 Cl1 1_555 1_555 2.291(2) yes
  Pt1 Cl2 1_555 1_555 2.267(3) yes
  Pt1 N1 1_555 1_555 2.011(7) yes
  Pt1 N2 1_555 1_555 2.013(7) yes
  N1 C1 1_555 1_555 1.330(10)
  no
  N1 C5 1_555 1_555 1.407(10) no
  N2 C17 1_555 1_555 1.340(10)
  no
  N2 C18 1_555 1_555 1.361(10) no
  N3 C6 1_555 1_555 1.310(10)
  no
  N3 C7 1_555 1_555 1.370(10)
  no
  N4 C12 1_555 1_555 1.350(10)
  no
  N4 C13 1_555 1_555 1.330(10)
  no
  C1 C2 1_555 1_555 1.380(10)
  no
  C1 H1 1_555 1_555  .949 no
  C2 C3 1_555 1_555 1.400(10)
  no
  C2 H2 1_555 1_555  .951 no
  C3 C4 1_555 1_555 1.400(10)
  no
  C3 H3 1_555 1_555  .950 no
  C4 C5 1_555 1_555 1.370(10)
  no
  C4 C6 1_555 1_555 1.460(10)
  no
  C5 C18 1_555 1_555 1.430(10)  no
  C6 C13 1_555 1_555 1.410(10)  no
  C7 C8 1_555 1_555 1.440(10)  no
  C7 C12 1_555 1_555 1.430(10)  no
  C8 C9 1_555 1_555 1.36(2) no
  C8 H4 1_555 1_555  .950 no
  C9 C10 1_555 1_555 1.40(2) no
  C9 H5 1_555 1_555  .955 no
  C10 C11 1_555 1_555 1.370(10)  no
  C10 H6 1_555 1_555  .948 no
  C11 C12 1_555 1_555 1.430(10)  no
  C11 H7 1_555 1_555  .950 no
  C13 C14 1_555 1_555 1.450(10)  no
  C14 C15 1_555 1_555 1.380(10)  no
  C14 C18 1_555 1_555 1.400(10)  no
  C15 C16 1_555 1_555 1.390(10)  no
  C15 H8 1_555 1_555  .948 no
  C16 C17 1_555 1_555 1.380(10)  no
  C16 H9 1_555 1_555  .950 no
  C17 H10 1_555 1_555  .951 no