#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005199.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_2005199
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2093
_journal_page_last              2095
_publ_section_title
;
Ethyl 3-(2-Cyano-3-phenylazo-2-butenylidene)carbazoate at 122 K
;
_chemical_formula_moiety        'C14 H15 N5 O2'
_chemical_formula_sum          'C14 H15 N5 O2'
_chemical_formula_weight        285.31
_symmetry_cell_setting          Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        '-x+1/2, -y, z+1/2'
        '-x, y+1/2, -z+1/2'
        'x+1/2, -y+1/2, -z'
        '-x, -y, -z'
        'x-1/2, y, -z-1/2'
        'x, -y-1/2, z-1/2'
        '-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M  'P b c a'
_cell_length_a                  9.9456(9)
_cell_length_b                  21.011(1)
_cell_length_c                  14.179(1)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    2962.9(4)
_cell_formula_units_Z           8
_exptl_crystal_density_diffrn   1.279
_cell_measurement_temperature   122(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1      1       .0216(1)
                        .70917(5)
                                .72765(8)
                                        .0284(3)
O2      1       .1868(1)
                        .63720(5)
                                .70109(8)
                                        .0250(2)
N1      1       .4335(1)
                        1.03455(6)
                                .89663(9)
                                        .0239(3)
N2      1       .3470(1)
                        .99036(5)
                                .89969(9)
                                        .0226(3)
N3      1       .0627(1)
                        .90326(6)
                                .9282(1)
                                        .0309(3)
N4      1       .2152(1)
                        .78948(5)
                                .79430(9)
                                        .0235(3)
N5      1       .2427(1)
                        .73105(5)
                                .7570(1)
                                        .0255(3)
C1      1       .3921(1)
                        .93349(7)
                                .8575(1)
                                        .0223(3)
C2      1       .2980(1)
                        .88668(7)
                                .8535(1)
                                        .0212(3)
C3      1       .1670(1)
                        .89756(7)
                                .8950(1)
                                        .0227(3)
C4      1       .3188(2)
                        .82450(7)
                                .8108(1)
                                        .0238(3)
C5      1       .1387(1)
                        .69351(7)
                                .7291(1)
                                        .0215(3)
C6      1       .5317(2)
                        .92796(8)
                                .8198(1)
                                        .0264(3)
C7      1       .0860(2)
                        .59193(7)
                                .6675(1)
                                        .0255(3)
C8      1       .1612(2)
                        .53213(8)
                                .6425(1)
                                        .0308(4)
C11     1       .3896(2)
                        1.09292(7)
                                .9371(1)
                                        .0231(3)
C12     1       .2608(2)
                        1.10372(7)
                                .9735(1)
                                        .0262(3)
C13     1       .2312(2)
                        1.16235(7)
                                1.0126(1)
                                        .0318(4)
C14     1       .3280(2)
                        1.21023(8)
                                1.0149(1)
                                        .0338(4)
C15     1       .4545(2)
                        1.19956(8)
                                .9783(1)
                                        .0348(4)
C16     1       .4861(2)
                        1.14088(7)
                                .9390(1)
                                        .0293(3)
H4      1       .408(2) .8107(8)
                                .795(1) .033(5)
H5      1       .324(2) .7167(8)
                                .757(1) .045(6)
H12     1       .193(2) 1.0707(8)
                                .972(1) .040(5)
H13     1       .140(2) 1.1698(8)
                                1.039(1)
                                        .036(5)
H14     1       .304(2) 1.2513(8)
                                1.040(1)
                                        .037(5)
H15     1       .522(2) 1.2339(8)
                                .978(1) .043(5)
H16     1       .575(2) 1.1324(8)
                                .912(1) .037(5)
H61     1       .541(2) .9592(9)
                                .767(2) .050(6)
H62     1       .551(2) .8851(9)
                                .799(1) .044(5)
H63     1       .598(2) .9401(9)
                                .868(2) .047(6)
H71     1       .019(2) .5843(8)
                                .720(1) .035(5)
H72     1       .042(2) .6111(7)
                                .613(1) .027(4)
H81     1       .208(2) .5153(9)
                                .698(1) .043(5)
H82     1       .230(2) .5402(8)
                                .592(1) .036(5)
H83     1       .098(2) .4991(9)
                                .621(1) .043(5)
_cod_database_code 2005199