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#$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004089.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_2004089
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	2390
_journal_page_last    	2392
_publ_section_title
;
1:1 Molecular Complex of Theophylline and p-Nitroaniline
;
_chemical_formula_sum    	'C13 H14 N6 O4'
_chemical_formula_weight    	318.29
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+X,+Y,+Z'
'-X,-Y,-Z'
'-X,1/2+Y,1/2-Z'
'-X,1/2-Y,1/2+Z'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	7.693(2)
_cell_length_b    	9.178(1)
_cell_length_c    	22.982(4)
_cell_angle_alpha    	90
_cell_angle_beta    	116.59(2)
_cell_angle_gamma    	90
_cell_volume    	1451.0
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.4568
_exptl_crystal_density_meas    	1.43
_cell_measurement_temperature    	295.0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
N(1) 0.0012(4) 0.2614(3) -0.0718(1) 4.3(1)
C(2) 0.0330(6) 0.1112(4) -0.0677(2) 4.7(1)
N(3) -0.0907(5) 0.0289(3) -0.1193(2) 4.4(1)
C(4) -0.2398(6) 0.0960(3) -0.1710(2) 4.2(1)
C(5) -0.2649(5) 0.2419(3) -0.1740(2) 4.1(1)
C(6) -0.1446(5) 0.3381(4) -0.1235(2) 4.2(1)
N(7) -0.4270(5) 0.2673(3) -0.2316(1) 4.6(1)
C(8) -0.4889(6) 0.1377(4) -0.2591(2) 4.9(1)
N(9) -0.3779(5) 0.0279(3) -0.2235(1) 4.6(1)
O(10) 0.1657(4) 0.0566(3) -0.0202(1) 6.0(1)
C(11) 0.1377(8) 0.3481(5) -0.0162(2) 6.0(2)
O(12) -0.1595(4) 0.4700(2) -0.1219(1) 5.5(1)
C(13) -0.0649(9) -0.1300(5) -0.1186(3) 6.4(2)
C(14) 0.5837(6) -0.1073(4) 0.1103(2) 4.8(1)
C(15) 0.7458(6) -0.1492(4) 0.1664(2) 5.2(1)
C(16) 0.7967(6) -0.2919(4) 0.1791(2) 5.1(1)
C(17) 0.6849(6) -0.3977(4) 0.1358(2) 4.7(1)
C(18) 0.5218(6) -0.3592(4) 0.0798(2) 5.2(1)
C(19) 0.4709(6) -0.2162(4) 0.0667(2) 5.1(1)
N(20) 0.5302(6) 0.0353(4) 0.0970(2) 6.3(1)
N(21) 0.7388(6) -0.5499(4) 0.1480(2) 6.0(1)
O(22) 0.6367(6) -0.6399(3) 0.1081(2) 9.1(2)
O(23) 0.8807(5) -0.5835(3) 0.1975(2) 8.2(1)
H7 -0.488(5) 0.366(3) -0.249(1) 4.4(8)
H8 -0.611(5) 0.123(3) -0.304(2) 4.9(9)
H11A 0.105(5) 0.454(4) -0.023(2) 5.5(9)
H11B 0.276(6) 0.335(4) -0.010(2) 6(1)
H11C 0.135(5) 0.316(4) 0.026(2) 6(1)
H13A -0.165(6) -0.177(4) -0.159(2) 6(1)
H13B -0.076(6) -0.175(4) -0.079(2) 6(1)
H13C 0.069(6) -0.156(4) -0.114(2) 6(1)
H15 0.823(5) -0.070(3) 0.199(2) 5.0(9)
H16 0.919(5) -0.321(3) 0.220(2) 4.9(8)
H18 0.443(5) -0.439(4) 0.047(2) 4.9(8)
H19 0.350(5) -0.186(4) 0.025(2) 5.1(9)
H20A 0.606(5) 0.116(4) 0.127(2) 6(1)
H20B 0.411(6) 0.063(4) 0.055(2) 5(1)