#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003290.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_2003290
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	432
_journal_page_last    	434
_publ_section_title
;
N,N-Diethyl-4-(2-nitroethenyl)phenylamine (DEANST), C~12~H~6~N~2~O~2~
;
_chemical_formula_sum    	'C12 H16 N2 O2'
_chemical_formula_weight    	220
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	10.430(7)
_cell_length_b    	11.728(7)
_cell_length_c    	12.268(9)
_cell_angle_alpha    	108.31(5)
_cell_angle_beta    	98.34(5)
_cell_angle_gamma    	115.66(5)
_cell_volume    	1212(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	'?'
_exptl_crystal_density_meas    	1.20
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	5
_cell_measurement_theta_max    	18
_exptl_absorpt_coefficient_mu    	0.0827
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Parallelepiped'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Orange'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Nicolet P3'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4448
_reflns_number_total    	3195
_reflns_number_observed    	1585
_reflns_observed_criterion    	>2.5\s
_diffrn_reflns_av_R_equivalents    	'?'
_diffrn_reflns_theta_max    	22.6
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	-12
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	-13
_diffrn_reflns_limit_l_max    	12
_diffrn_standards_number    	20
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	6
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.089
_refine_ls_wR_factor_obs    	0.079
_refine_ls_goodness_of_fit_obs    	1.2
_refine_ls_number_reflns    	1589
_refine_ls_number_parameters    	289
_refine_ls_hydrogen_treatment    	noref
_refine_ls_weighting_scheme    	unit
_refine_ls_shift/esd_max    	0.5
_refine_diff_density_max    	0.3
_refine_diff_density_min    	-0.2
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV?'
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
    C(1a) 1 .381(1) .141(1) .3422(8) .070(6)
    C(2a) 1 .229(1) .098(1) .3374(9) .071(6)
    C(3a) 1 .208(1) .185(1) .4343(9) .076(6)
    C(4a) 1 .326(1) .304(1) .5271(9) .075(6)
    C(5a) 1 .474(1) .347(1) .5294(9) .071(6)
    C(6a) 1 .500(1) .264(1) .4349(9) .073(6)
    C(7a) 1 .597(1) .475(1) .6288(9) .080(7)
    N(8a) 1 .1133(8) -.0191(9) .2432(8) .082(5)
    C(10a) 1 .138(1) -.112(1) .146(1) .103(7)
    C(11a) 1 -.042(1) -.054(1) .2261(9) .090(7)
    C(12a) 1 .169(1) -.062(1) .050(1) .130(9)
    C(13a) 1 -.122(1) -.148(1) .283(1) .107(8)
    C(9a) 1 .742(1) .527(1) .6439(9) .081(6)
    N(14a) 1 .854(1) .656(1) .7454(9) .092(6)
    O(15a) 1 .9838(9) .7000(8) .7487(7) .128(5)
    O(16a) 1 .8145(9) .7182(8) .8214(8) .120(6)
    C(1b) 1 .580(1) -.047(1) .1543(8) .074(6)
    C(2b) 1 .469(1) -.172(1) .1544(9) .076(6)
    C(3b) 1 .471(1) -.176(1) .268(1) .079(6)
    C(4b) 1 .578(1) -.065(1) .3746(9) .078(7)
    C(5b) 1 .686(1) .058(1) .3743(9) .072(6)
    C(6b) 1 .682(1) .063(1) .259(1) .075(6)
    C(7b) 1 .797(1) .172(1) .491(1) .089(7)
    N(8b) 1 .363(1) -.2833(9) .0471(8) .096(6)
    C(10b) 1 .359(1) -.281(1) -.072(1) .099(7)
    C(12b) 1 .465(2) -.319(1) -.122(1) .128(9)
    C(9b) 1 .908(1) .287(1) .503(1) .100(8)
    N(14b) 1 1.014(1) .393(1) .624(1) .113(8)
    O(15b) 1 1.126(1) .493(1) .6241(8) .145(7)
    O(16b) 1 .989(1) .380(1) .7152(9) .143(7)
    C(11b) 0.6 .236(2) -.421(2) .041(2) .130(9)
    C(13b) 0.6 .311(3) -.503(2) .047(2) .121(9)
    C(21b) 0.4 .288(5) -.417(4) .054(3) .150
    C(23b) 0.4 .123(5) -.476(4) .065(4) .180
    H(1a) 1 .4044 .0770 .2711 .090
    H(6a) 1 .6147 .2957 .4345 .090
    H(4a) 1 .3071 .3650 .6021 .090
    H(3a) 1 .0925 .1564 .4336 .090
    H(7a) 1 .5651 .5317 .6976 .090
    H(9a) 1 .7772 .4704 .5796 .090
    H(101a) 1 .2346 -.1187 .1899 .090
    H(102a) 1 .0383 -.2177 .1071 .090
    H(111a) 1 -.0435 .0435 .2632 .090
    H(112a) 1 -.1019 -.1062 .1274 .090
    H(121a) 1 .2642 .0437 .0934 .090
    H(123a) 1 .1966 -.1300 -.0129 .090
    H(122a) 1 .0710 -.0658 .0029 .090
    H(131a) 1 -.1207 -.2402 .2331 .090
    H(132a) 1 -.0644 -.1013 .3796 .090
    H(133a) 1 -.2386 -.1675 .2680 .090
    H91b) 1 .5832 -.0375 .0687 .090
    H(6b) 1 .7656 .1587 .2383 .090
    H(4b) 1 .5780 -.0749 .4597 .090
    H(3b) 1 .3882 -.2691 .2718 .090
    H(7b) 1 .832 .1585 .5741 .090
    H(9b) 1 .9283 .3073 .4240 .090
    H(101b) 1 .2500 -.3536 -.1388 .090
    H(102b) 1 .3980 -.1760 -.0660 .090
    H(121b) 1 .5889 -.2627 -.1000 .090
    H(122b) 1 .4487 -.4156 -.1115 .090
    H(123b) 1 .4300 -.3503 -.2220 .090
_cod_database_code 2003290