#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002113.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_2002113
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 188
_journal_page_last 190
_publ_section_title
;
Molecular complex of
2-[4-(Dimethylamino)phenyl]imino]-3-oxo-N-phenylbutanamide
and N,N-dimethyl-4-nitroso-benzenamine
;
loop_
_publ_author_name
'Lewinski, Krzysztof'
'Nitek, Wojciech'
'Milart, Piotr'
_chemical_name_systematic
;
  2-[4-(Dimethylamino)phenyl]imino]-3-oxo-N-phenylbutanamide
  N,N-dimethyl-4-nitroso-benzenamine
;
_chemical_formula_moiety 'C18 H19 N3 O2 , C8 H10 N2 O'
_chemical_formula_sum 'C26 H29 N5 O3'
_chemical_formula_weight 459.55
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
_cell_length_a 19.361(4)
_cell_length_b 13.942(3)
_cell_length_c 9.054(3)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 2444.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 9
_cell_measurement_theta_max 30
_cell_measurement_temperature 293
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Dark green'
_exptl_crystal_size_max 0.65
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.25
_exptl_crystal_density_diffrn 1.249
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 6.410
_exptl_absorpt_correction_type 'none'
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54051
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device
;
KM-4 four circle diffractometer (KUMA Diffraction)
;
_diffrn_measurement_method '\w/2\q scan'
_diffrn_reflns_number 5918
_diffrn_reflns_av_R_equivalents 0.011
_diffrn_reflns_theta_max 80.0
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_standards_number 2
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%  .0
_reflns_number_total 5267
_reflns_number_observed 5022
_reflns_observed_criterion 'F > 3\s(F)'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type userblock
_refine_ls_R_factor_obs 0.035
_refine_ls_wR_factor_obs 0.043
_refine_ls_goodness_of_fit_obs 0.967
_refine_ls_number_reflns 5022
_refine_ls_number_parameters 484
_refine_ls_hydrogen_treatment refall
_refine_ls_weighting_scheme '1/[\s^2^(F)+0.003F^2^]'
_refine_ls_shift/esd_max 0.028
_refine_ls_shift/esd_mean 0.002
_refine_diff_density_max 0.379
_refine_diff_density_min -0.242
_refine_ls_extinction_method 'empirical (Sheldrick, 1976)'
_refine_ls_extinction_coef 0.0023(5)
_atom_type_scat_source 'International Tables vol IV Table 2.2B'
;
CHAIN (Sack, 1989)
MOLDRAW (Ugliengo, Boranzi & Viterbo,
  1988)
ORTEP (Johnson, 1965)
;
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
C101 0.91410(10)
   0.33790(10)
 0.08720(10)
   0.0450(5) Uani
C102 0.86860(10)
   0.36270(10)
 0.21890(10)
   0.0457(5) Uani
C103 0.90520(10)
   0.36810(10)
 0.36420(10)
   0.0526(6) Uani
C104 0.86270(10)
   0.38410(10)
 0.5007(2) 0.0636(8) Uani
N105 0.80300(10)
   0.37750(10)
 0.21570(10)
   0.0460(4) Uani
C106 0.76210(10)
   0.37490(10)
 0.08900(10)
   0.0440(5) Uani
C107 0.69080(10)
   0.36340(10)
 0.11110(10)
   0.0517(6) Uani
C108 0.64470(10)
   0.35890(10)
 -0.0047(2) 0.0551(6) Uani
C109 0.66740(10)
   0.36900(10)
 -0.15160(10)
0.0489(5) Uani
C110 0.73870(10)
   0.38440(10)
 -0.17350(10)
0.0514(5) Uani
C111 0.78430(10)
   0.38720(10)
 -0.05740(10)
0.0498(5) Uani
N112 0.62360(10)
   0.36550(10)
 -0.2690(2) 0.0689(7) Uani
C113 0.64900(10)
   0.37450(10)
 -0.4193(2) 0.0682(8) Uani
C114 0.54960(10)
   0.3673(2) -0.2515(3) 0.0821(12) Uani
N115 0.91110(10)
   0.24350(10)
 0.05300(10)
   0.0478(4) Uani
C116 0.94180(10)
   0.19610(10)
 -0.06740(10)
0.0475(5) Uani
C117 0.97150(10)
   0.24290(10)
 -0.18690(10)
0.0611(7) Uani
C118 0.99850(10)
   0.1886(2) -0.3027(2) 0.0792(9) Uani
C119 0.99710(10)
   0.0908(2) -0.2998(2) 0.0806(9) Uani
C120 0.96800(10)
   0.04390(10)
 -0.1811(2) 0.0756(9) Uani
C121 0.94000(10)
   0.09660(10)
 -0.0650(2) 0.0597(6) Uani
O122 0.94740(10)
   0.39890(10)
 0.02250(10)
   0.0571(4) Uani
O123 0.96730(10)
   0.35720(10)
 0.36830(10)
   0.0775(7) Uani
H101A 0.8930(10)
   0.375(2) 0.586(3) 0.036(6) Uiso
H102A 0.854(2) 0.444(3) 0.511(5) 0.058(9) Uiso
H103A 0.825(2) 0.331(3) 0.501(6) 0.076(11) Uiso
H101B 0.873(5) 0.331(6) 0.534(11) 0.149(11) Uiso
H102B 0.813(2) 0.425(3) 0.497(5) 0.071(10) Uiso
H103B 0.894(2) 0.431(3) 0.582(5) 0.069(10) Uiso
H104 0.6720(10)
  0.359(2) 0.214(2) 0.073(6) Uiso
H105 0.5970(10)
  0.3520(10)
   0.016(3) 0.069(5) Uiso
H106 0.7560(10)
  0.3950(10)
   -0.269(2) 0.061(5) Uiso
H107 0.8310(10)
  0.3970(10)
   -0.080(2) 0.048(3) Uiso
H108A 0.688(2) 0.324(2) -0.423(4) 0.053(8) Uiso
H109A 0.656(2) 0.447(3) -0.432(5) 0.057(9) Uiso
H110A 0.610(2) 0.352(2) -0.482(3) 0.040(6) Uiso
H108B 0.649(5) 0.312(5) -0.472(10) 0.146(11) Uiso
H109B 0.620(2) 0.419(3) -0.483(5) 0.069(10) Uiso
H110B 0.682(2) 0.423(3) -0.448(4) 0.047(8) Uiso
H111A 0.549(2) 0.311(3) -0.243(5) 0.052(9) Uiso
H112A 0.520(3) 0.373(4) -0.322(6) 0.076(11) Uiso
H113A 0.540(2) 0.413(2) -0.184(4) 0.049(8) Uiso
H111B 0.529(2) 0.438(4) -0.300(5) 0.086(11) Uiso
H112B 0.526(2) 0.299(4) -0.336(6) 0.089(11) Uiso
H113B 0.529(2) 0.341(2) -0.173(4) 0.045(7) Uiso
H114 0.8880(10)
  0.2080(10)
   0.113(2) 0.055(4) Uiso
H115 0.9760(10)
  0.3150(10)
   -0.183(2) 0.074(5) Uiso
H116 1.0200(10)
  0.2280(10)
   -0.379(2) 0.081(6) Uiso
H117 1.0170(10)
  0.048(2) -0.375(3) 0.095(7) Uiso
H118 0.9640(10)
  -0.030(2) -0.177(2) 0.086(6) Uiso
H119 0.9190(10)
  0.0660(10)
   0.017(3) 0.079(5) Uiso
C201 0.79640(10)
   -0.11730(10)
  0.22680(10)
0.0482(5) Uani
C202 0.83650(10)
   -0.11440(10)
  0.09440(10)
0.0583(6) Uani
C203 0.80530(10)
   -0.12140(10)
  -0.0397(2) 0.0646(7) Uani
C204 0.73370(10)
   -0.13080(10)
  -0.0532(2) 0.0624(7) Uani
C205 0.69330(10)
   -0.13420(10)
  0.0771(2) 0.0620(6) Uani
C206 0.72340(10)
   -0.12820(10)
  0.2117(2) 0.0577(6) Uani
N207 0.70820(10)
   -0.13640(10)
  -0.1938(2) 0.0802(8) Uani
N208 0.82560(10)
   -0.11060(10)
  0.35960(10)
0.0577(5) Uani
O209 0.64450(10)
   -0.14320(10)
  -0.2052(2) 0.0945(9) Uani
C210 0.78470(10)
   -0.11850(10)
  0.4950(2) 0.0680(8) Uani
C211 0.89900(10)
   -0.0962(2) 0.3801(2) 0.0832(10) Uani
H201 0.8870(10)
  -0.1070(10)
0.100(2) 0.056(4) Uiso
H202 0.8310(10)
  -0.1200(10)
-0.134(2) 0.077(5) Uiso
H203 0.6450(10)
  -0.1410(10)
0.060(2) 0.079(5) Uiso
H204 0.6930(10)
  -0.1340(10)
0.294(2) 0.064(4) Uiso
H205A 0.7400(10)
   -0.083(2) 0.501(3) 0.033(5) Uiso
H206A 0.714(2) 0.184(3) 1.027(5) 0.066(10) Uiso
H207A 0.700(2) 0.090(3) 1.085(5) 0.063(10) Uiso
H205B 0.754(2) -0.176(2) 0.479(4) 0.045(7) Uiso
H206B 0.775(3) -0.052(4) 0.496(9) 0.119(11) Uiso
H207B 0.683(2) 0.125(3) 1.080(4) 0.057(9) Uiso
H208A 0.910(2) -0.055(3) 0.483(5) 0.072(10) Uiso
H209A 0.581(2) 0.056(3) 0.812(4) 0.048(8) Uiso
H210A 0.566(2) 0.154(3) 0.899(6) 0.089(11) Uiso
H208B 0.589(2) 0.118(2) 0.998(4) 0.045(6) Uiso
H209B 0.903(2) -0.018(3) 0.330(5) 0.070(11) Uiso
H210B 0.919(2) -0.142(2) 0.310(4) 0.045(6) Uiso