#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010491.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_2010491
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  249
_journal_page_last  251
_publ_section_title
;
Non-Sinusoidal Structure of the 1:1 Complex of
Phenothiazine and 7,7,8,8-Tetracyanoquinodimethane
;
loop_
_publ_author_name
  'Toupet, L.'
  'Karl, N.'
_chemical_formula_moiety  'C12 H9 N1 S1,C12 H4 N4'
_chemical_formula_sum            'C24 H13 N5 S'
_[local]_cod_chemical_formula_sum_orig 'C24 H13 N5 S1'
_chemical_formula_weight  403.5
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  7.066(3)
_cell_length_b  10.657(6)
_cell_length_c  13.046(7)
_cell_angle_alpha  91.99(5)
_cell_angle_beta  103.15(5)
_cell_angle_gamma  90.52(4)
_cell_volume  956.0(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.40
_refine_ls_R_factor_obs  0.057
_refine_ls_wR_factor_obs  0.056
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S .5400(2) .25850(10)
  .60652(9)
  N1 .0693(6) -.1333(3) .9300(3)
  N2 -.1170(6) -.1338(3) .5880(3)
  N3 .1930(6) .6103(4) .5806(3)
  N4 .3884(6) .6327(3) .9208(3)
  N5 .6877(5) .2407(3) .8475(3)
  C1 .0773(5) .1177(3) .7603(3)
  C2 .0474(5) .1815(3) .6639(3)
  C3 .0968(5) .3034(3) .6614(3)
  C4 .1866(5) .3731(3) .7573(3)
  C5 .2127(5) .3096(3) .8552(3)
  C6 .1635(6) .1879(3) .8572(3)
  C7 .0259(5) -.0074(3) .7616(3)
  C8 .0507(6) -.0761(4) .8558(3)
  C9 -.0543(6) -.0781(4) .6649(3)
  C10 .2386(5) .4976(3) .7540(3)
  C11 .2118(6) .5606(4) .6575(3)
  C12 .3225(6) .5719(3) .8475(3)
  C13 .6555(6) .3747(4) .6984(3)
  C14 .6828(6) .4921(4) .6604(4)
  C15 .7683(7) .5889(4) .7299(4)
  C16 .8229(7) .5698(4) .8353(4)
  C17 .7982(6) .4551(4) .8735(3)
  C18 .7110(6) .3552(4) .8060(3)
  C20 .6034(6) .1331(4) .7940(3)
  C21 .5885(6) .0256(4) .8490(4)
  C22 .5080(6) -.0848(4) .7960(5)
  C23 .4372(7) -.0873(4) .6892(4)
  C24 .4447(6) .0190(4) .6348(4)
  C25 .5304(6) .1296(4) .6848(3)
  H2 -.010(6) .137(4) .601(3)
  H3 .078(6) .351(4) .594(3)
  H5 .265(6) .352(4) .922(3)
  H'N5 .734(6) .235(4) .916(3)
  H6 .178(6) .145(4) .921(3)
  H14 .637(6) .502(4) .586(3)
  H15 .785(6) .666(4) .711(3)
  H16 .874(6) .634(4) .891(3)
  H17 .836(6) .441(4) .950(3)
  H21 .625(6) .033(4) .927(3)
  H22 .501(6) -.156(4) .837(3)
  H23 .380(6) -.165(4) .651(3)
  H24 .398(6) .017(4) .565(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S C13 1.752(4) yes
  S C25 1.750(4) yes
  N1 C8 1.145(5) yes
  N2 C9 1.144(5) yes
  N3 C11 1.132(5) yes
  N4 C12 1.140(5) yes
  N5 C18 1.376(5) yes
  N5 C20 1.378(5) yes
  N5 H'N5 0.88(5) yes
  C1 C2 1.425(5) yes
  C1 C6 1.451(5) yes
  C1 C7 1.380(5) yes
  C2 C3 1.345(5) yes
  C3 C4 1.444(5) yes
  C4 C5 1.443(5) yes
  C4 C10 1.378(5) yes
  C5 C6 1.343(5) yes
  C7 C8 1.429(6) yes
  C7 C9 1.442(6) yes
  C10 C11 1.423(6) yes
  C10 C12 1.436(6) yes
  C13 C14 1.390(6) yes
  C13 C18 1.391(5) yes
  C14 C15 1.388(7) yes
  C15 C16 1.364(8) yes
  C16 C17 1.360(7) yes
  C17 C18 1.401(6) yes
  C20 C21 1.388(6) yes
  C20 C25 1.399(6) yes
  C21 C22 1.392(7) yes
  C22 C23 1.368(8) yes
  C23 C24 1.365(7) yes
  C24 C25 1.391(6) yes
_cod_database_code 2010491