#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004733.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_2004733
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	904
_journal_page_last    	905
_publ_section_title
;
Clemizole Hydrochloride
;
_chemical_formula_iupac    	'C19 H21 Cl N3 1+, Cl 1-'
_chemical_formula_moiety    	'C19 H21 Cl N3,Cl'
_chemical_formula_sum            'C19 H21 Cl2 N3'
_[local]_cod_chemical_formula_sum_orig 'C19 H21 Cl2 N3 '
_chemical_formula_structural    	'C19 H21 Cl2 N3 '
_chemical_formula_analytical    	'C19 H21 Cl2 N3 '
_chemical_formula_weight    	362.30
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'1/2+x,1/2-y,1/2+z'
_cell_length_a    	5.525(2)
_cell_length_b    	10.968(3)
_cell_length_c    	30.003(5)
_cell_angle_alpha    	90.
_cell_angle_beta    	91.01(3)
_cell_angle_gamma    	90.
_cell_volume    	1817.8(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.324
_exptl_crystal_density_meas    	'not measured'
_cell_measurement_temperature    	296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl1 0.2812(5) -0.0013(2) 0.04817(9) 0.093(1)
Cl2 0.6271(3) -0.3527(2) 0.21221(7) 0.0534(7)
N1 0.1854(10) -0.5783(6) 0.1281(2) 0.045(2)
N2 0.4311(12) -0.6965(6) 0.1686(2) 0.049(2)
N3 0.2775(10) -0.5423(5) 0.2456(2) 0.041(2)
C1 0.2441(13) -0.6210(7) 0.1694(3) 0.042(3)
C2 0.4955(13) -0.7036(7) 0.1248(3) 0.044(3)
C3 0.6789(14) -0.7705(7) 0.1042(3) 0.057(3)
C4 0.7048(15) -0.7603(9) 0.0593(3) 0.066(3)
C5 0.5535(16) -0.6864(9) 0.0337(3) 0.064(3)
C6 0.3694(14) -0.6199(8) 0.0527(3) 0.061(3)
C7 0.3438(12) -0.6304(7) 0.0984(2) 0.039(2)
C8 -0.0122(12) -0.4952(8) 0.1143(3) 0.054(3)
C9 0.0700(12) -0.3753(7) 0.0967(2) 0.042(2)
C10 -0.0741(13) -0.3125(8) 0.0669(3) 0.056(3)
C11 -0.0141(15) -0.1988(9) 0.0507(3) 0.061(3)
C12 0.2004(15) -0.1447(8) 0.0660(3) 0.055(3)
C13 0.3494(14) -0.2078(8) 0.0947(3) 0.060(3)
C14 0.2856(14) -0.3212(8) 0.1105(3) 0.051(3)
C15 0.1109(13) -0.5880(7) 0.2111(3) 0.048(3)
C16 0.1440(15) -0.4816(9) 0.2838(3) 0.070(3)
C17 0.3169(19) -0.4781(10) 0.3205(3) 0.102(5)
C18 0.4935(15) -0.5806(10) 0.3140(3) 0.073(4)
C19 0.4305(13) -0.6369(8) 0.2694(3) 0.062(3)
H31 0.7831 -0.8220 0.1213 0.0686
H41 0.8297 -0.8047 0.0452 0.0789
H51 0.5769 -0.6814 0.0024 0.0771
H61 0.2652 -0.5695 0.0353 0.0730
H81 -0.1059 -0.5345 0.0917 0.0645
H82 -0.1104 -0.4805 0.1394 0.0645
H101 -0.2217 -0.3487 0.0570 0.0677
H111 -0.1162 -0.1582 0.0296 0.0729
H131 0.4995 -0.1729 0.1039 0.0711
H141 0.3901 -0.3625 0.1309 0.0612
H151 0.0310 -0.6584 0.2220 0.0573
H152 -0.0054 -0.5268 0.2042 0.0573
H161 0.0953 -0.4013 0.2757 0.0844
H162 0.0057 -0.5279 0.2915 0.0844
H171 0.4000 -0.4024 0.3207 0.1219
H172 0.2358 -0.4885 0.3478 0.1219
H181 0.6545 -0.5501 0.3139 0.0870
H182 0.4785 -0.6393 0.3370 0.0870
H191 0.3414 -0.7101 0.2732 0.0742
H192 0.5727 -0.6535 0.2532 0.0742
H1N3 0.3820 -0.4839 0.2326 0.0488