#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004807.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_2004807
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	982
_journal_page_last    	984
_publ_section_title    	
;
5-Amino-1,2-dimethylimidazole
;
_chemical_formula_moiety    	'C5 H9 N3'
_chemical_formula_sum    	'C5 H9 N3'
_chemical_formula_structural    	'C5 H9 N3'
_chemical_formula_analytical    	'C5 H9 N3'
_chemical_formula_weight    	111.15
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	5.892(3)
_cell_length_b    	8.480(3)
_cell_length_c    	11.509(9)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	575.0(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.284
_cell_measurement_temperature    	120
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0159P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
loop_
'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
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
N1 1 0.0189(4) 0.4987(3) 1.0352(2) 0.0240(7)
C2 1 0.0005(6) 0.5661(4) 0.9274(3) 0.0239(8)
N3 1 0.1620(4) 0.5155(3) 0.8570(3) 0.0261(7)
C4 1 0.2933(6) 0.4120(4) 0.9238(3) 0.0270(9)
C5 1 0.2094(5) 0.4017(4) 1.0334(3) 0.0230(8)
N6 1 0.2700(5) 0.3119(3) 1.1306(3) 0.0298(8)
C7 1 -0.1765(7) 0.6848(4) 0.8987(3) 0.0298(10)
C8 1 -0.1284(7) 0.5249(5) 1.1357(4) 0.0353(11)
H4 1 0.4131(53) 0.3673(36) 0.8855(32) 0.037(11)
H6A 1 0.3645(67) 0.2283(48) 1.1178(33) 0.070(10)
H6B 1 0.2803(55) 0.3768(45) 1.2017(39) 0.070(10)
H7A 1 -0.1405(50) 0.7270(39) 0.8117(30) 0.044(6)
H7B 1 -0.3422(52) 0.6491(39) 0.8977(27) 0.044(6)
H7C 1 -0.1666(47) 0.7790(40) 0.9491(33) 0.044(6)
H8A 1 -0.2795(60) 0.5101(49) 1.1065(36) 0.074(9)
H8B 1 -0.0812(60) 0.4599(48) 1.2055(37) 0.074(9)
H8C 1 -0.1478(69) 0.6164(52) 1.1417(41) 0.074(9)