#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005018.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_2005018
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1441
_journal_page_last    	1448
_publ_section_title    	
;
Five New Chlorochromates(VI) of Organic Bases
;
_chemical_formula_iupac    	'(C10 H9 Cl N3) [Cr O3 Cl]'
_chemical_formula_sum    	'C10 H9 Cl2 Cr N3 O3'
_chemical_formula_weight    	342.10
_symmetry_cell_setting    	monoclinic
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'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	6.396(2)
_cell_length_b    	10.915(5)
_cell_length_c    	19.192(5)
_cell_angle_alpha    	90
_cell_angle_beta    	92.83(3)
_cell_angle_gamma    	90
_cell_volume    	1338.2(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.698
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr(1) 0.12061(2) 0.21256(2) 0.15440(7) .0516(5)
Cl(1) 0.25239(6) 0.39451(4) 0.15331(2) .0893(13)
O(1) -0.1233(4) 0.2258(3) 0.1696(3) .0824(30)
O(2) 0.1549(3) 0.1488(3) 0.0810(3) .0654(25)
O(3) 0.2440(3) 0.14045(3) 0.21514(4) .1100(47)
Cl(2) 0.8154(4) 0.5498(2) 0.1033(1) .0534(7)
C(1) 0.3385(4) 0.7274(3) 0.0051(3) .0533(28)
C(2) 0.5177(4) 0.6602(2) 0.0162(2) .0601(33)
C(3) 0.5876(2) 0.6352(2) 0.0851(2) .0616(36)
C(4) 0.4695(3) 0.6770(2) 0.1397(4) .0549(33)
N(5) 0.2901(2) 0.7415(3) 0.1286(3) .0502(22)
C(6) 0.2251(3) 0.7676(3) 0.0631(3) .0434(25)
N(7) 0.0438(3) 0.8339(2) 0.0522(3) .0509(24)
C(8) -0.0842(2) 0.8794(2) 0.1001(2) .0430(23)
N(9) -0.0414(2) 0.8567(2) 0.1683(2) .0488(23)
C(10) -0.1715(2) 0.8982(3) 0.2187(2) .0489(26)
C(11) -0.3440(2) 0.9627(3) 0.2003(3) .0528(29)
C(12) -0.3924(3) 0.9863(3) 0.1297(3) .0572(31)
C(13) -0.2612(3) 0.9450(2) 0.0797(2) .0524(28)
H1 0.28959(67) 0.74561(94) -0.03953(102) ?
H2 0.59133(74) 0.63563(94) -0.02074(108) ?
H4 0.51251(81) 0.65920(93) 0.18498(114) ?
H10 -0.13553(95) 0.88382(100) 0.26521(104) ?
H11 -0.43518(79) 0.98743(98) 0.23393(101) ?
H12 -0.50882(87) 1.03239(94) 0.11618(102) ?
H13 -0.29311(100) 0.96099(86) 0.03319(105) ?