#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007439.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_2007439
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  974
_journal_page_last  976
_publ_section_title
;
N-(3, 5-Dichlorophenyl)naphthaldimine
;
loop_
_publ_author_name
  'Elmali, Ayhan'
  'Elerman, Yal\;cin'
  'Svoboda, Ingrid'
  'Fuess, Hartmut'
_chemical_formula_moiety  'C17 H11 Cl2 N O'
_chemical_formula_sum  'C17 H11 Cl2 N O'
_chemical_formula_weight  316.19
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a  4.7410(9)
_cell_length_b  15.293(5)
_cell_length_c  19.610(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1421.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.477
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0358
_refine_ls_wR_factor_obs  .0954
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
  C1  -.3818(6)  .3395(2)  .16654(11)  .0464(6) Uani d . 1 . C
  C2  -.5050(6)  .2577(2)  .16305(12)  .0527(7) Uani d . 1 . C
  H2  -.4577  .2198  .1278  .055 Uiso calc . 1 . H
  C3  -.6964(7)  .2325(2)  .21142(13)  .0544(7) Uani d . 1 . C
  C4  -.7789(7)  .2867(2)  .26323(12)  .0568(7) Uani d . 1 . C
  H4  -.9120  .2692  .2953  .069 Uiso calc . 1 . H
  C5  -.6563(6)  .3685(2)  .26595(12)  .0554(7) Uani d . 1 . C
  C6  -.4602(7)  .3960(2)  .21931(13)  .0535(7) Uani d . 1 . C
  H6  -.3804  .4514  .2227  .085 Uiso calc . 1 . H
  C7  -.0423(6)  .4320(2)  .11527(12)  .0486(6) Uani d . 1 . C
  H7  -.0804  .4734  .1488  .061 Uiso calc . 1 . H
  C8  .1662(6)  .4514(2)  .06557(12)  .0458(6) Uani d . 1 . C
  C9  .2318(7)  .3897(2)  .01483(12)  .0510(6) Uani d . 1 . C
  C10  .4432(7)  .4063(2)  -.03311(13)  .0561(7) Uani d . 1 . C
  H10  .4886  .3638  -.0653  .066 Uiso calc . 1 . H
  C11  .5829(7)  .4837(2)  -.03320(13)  .0581(7) Uani d . 1 . C
  H11  .7214  .4938  -.0658  .055 Uiso calc . 1 . H
  C12  .5216(6)  .5494(2)  .01548(13)  .0516(7) Uani d . 1 . C
  C13  .3164(6)  .5333(2)  .06605(12)  .0478(6) Uani d . 1 . C
  C14  .2687(7)  .6001(2)  .11445(15)  .0635(7) Uani d . 1 . C
  H14  .1377  .5912  .1491  .062 Uiso calc . 1 . H
  C15  .4110(8)  .6771(2)  .1113(2)  .0764(10) Uani d . 1 . C
  H15  .3737  .7203  .1434  .105 Uiso calc . 1 . H
  C16  .6098(8)  .6925(2)  .0614(2)  .0751(9) Uani d . 1 . C
  H16  .7054  .7455  .0600  .089 Uiso calc . 1 . H
  C17  .6651(7)  .6299(2)  .0144(2)  .0668(8) Uani d . 1 . C
  H17  .7999  .6403  -.0191  .067 Uiso calc . 1 . H
  N1  -.1813(5)  .35947(14)  .11597(10)  .0503(5) Uani d . 1 . N
  O1  .0996(5)  .31375(13)  .00970(11)  .0637(6) Uani d . 1 . O
  H1O  -.017(11)  .313(3)  .041(2)  .115(17) Uiso d . 1 . H
  Cl1  -.8446(2)  .12860(6)  .20800(4)  .0818(3) Uani d . 1 . Cl
  Cl2  -.7513(2)  .43790(6)  .33210(4)  .0905(4) Uani d . 1 . Cl
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
  C1  .0469(15)  .0529(13)  .0393(11)  .0070(12)  -.0017(11)  .0033(9)
  C2  .061(2)  .0543(14)  .0432(12)  .0060(13)  -.0001(12)  -.0026(11)
  C3  .060(2)  .0557(14)  .0470(12)  -.0027(13)  -.0058(14)  .0062(11)
  C4  .061(2)  .067(2)  .0426(11)  .001(2)  .0001(13)  .0073(11)
  C5  .060(2)  .063(2)  .0431(12)  .0102(15)  .0039(13)  -.0019(12)
  C6  .057(2)  .0521(14)  .0513(14)  .0024(13)  .0027(13)  -.0025(11)
  C7  .050(2)  .0553(14)  .0403(11)  .0084(13)  -.0036(11)  -.0034(10)
  C8  .045(2)  .0509(13)  .0416(11)  .0050(11)  -.0056(11)  .0021(10)
  C9  .055(2)  .0545(15)  .0431(12)  .0035(13)  -.0021(12)  .0010(10)
  C10  .064(2)  .059(2)  .0457(13)  .0083(14)  .0055(14)  -.0011(11)
  C11  .059(2)  .072(2)  .0438(12)  .006(2)  .0032(13)  .0108(12)
  C12  .048(2)  .058(2)  .0491(13)  .0019(13)  -.0072(12)  .0109(12)
  C13  .042(2)  .0545(13)  .0464(11)  .0072(12)  -.0099(12)  .0021(10)
  C14  .056(2)  .067(2)  .067(2)  -.001(2)  -.004(2)  -.0141(14)
  C15  .063(2)  .071(2)  .096(2)  -.001(2)  -.010(2)  -.025(2)
  C16  .062(2)  .061(2)  .102(2)  -.008(2)  -.018(2)  .001(2)
  C17  .054(2)  .068(2)  .078(2)  -.004(2)  -.009(2)  .016(2)
  N1  .0518(15)  .0554(12)  .0437(10)  .0031(11)  .0034(10)  -.0004(9)
  O1  .072(2)  .0554(11)  .0639(12)  -.0034(11)  .0151(12)  -.0103(9)
  Cl1  .1136(8)  .0681(4)  .0637(4)  -.0262(5)  .0019(5)  .0031(4)
  Cl2  .1143(9)  .0839(6)  .0733(5)  .0039(6)  .0361(6)  -.0225(4)
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
  C1 C2 . 1.382(4) ?
  C1 C6 . 1.398(3) ?
  C1 N1 . 1.407(3) y
  C2 C3 . 1.368(4) ?
  C2 H2 .  .930(3) ?
  C3 C4 . 1.369(4) ?
  C3 Cl1 . 1.738(3) y
  C4 C5 . 1.380(4) ?
  C4 H4 .  .930(3) ?
  C5 C6 . 1.370(4) ?
  C5 Cl2 . 1.735(3) y
  C6 H6 .  .930(3) ?
  C7 N1 . 1.290(3) y
  C7 C8 . 1.420(4) ?
  C7 H7 .  .930(2) ?
  C8 C9 . 1.406(3) ?
  C8 C13 . 1.442(4) ?
  C9 O1 . 1.323(3) y
  C9 C10 . 1.397(4) ?
  C10 C11 . 1.357(4) ?
  C10 H10 .  .930(3) ?
  C11 C12 . 1.416(4) ?
  C11 H11 .  .930(3) ?
  C12 C17 . 1.406(4) ?
  C12 C13 . 1.411(4) ?
  C13 C14 . 1.412(4) ?
  C14 C15 . 1.359(4) ?
  C14 H14 .  .930(3) ?
  C15 C16 . 1.379(5) ?
  C15 H15 .  .930(3) ?
  C16 C17 . 1.353(5) ?
  C16 H16 .  .930(3) ?
  C17 H17 .  .930(3) ?
  O1 H1O .  .83(5) ?