#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005017.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_2005017
_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    	'(C2 H10 N2) (Cl) [Cr O3 Cl]'
_chemical_formula_sum    	'C2 H10 Cl2 Cr N2 O3'
_chemical_formula_weight    	233.02
_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    	12.157(2)
_cell_length_b    	12.265(3)
_cell_length_c    	6.316(2)
_cell_angle_alpha    	90
_cell_angle_beta    	114.50(3)
_cell_angle_gamma    	90
_cell_volume    	856.9(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.806
_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) 0.9775(1) -0.20000(1) 0.6476(1) .0301(3)
Cl(1) 0.9415(1) -0.1374(1) 0.3007(2) .0442(6)
Cl(2) 1.1114(1) -0.4013(1) 1.3093(2) .0386(5)
O(1) 1.1214(3) -0.2185(4) 0.7901(7) .0420(13)
O(2) 0.9101(5) -0.3156(4) 0.6185(10) .0438(18)
O(3) 0.9298(6) -0.1109(5) 0.7758(10) .0524(25)
N(1) 0.6333(4) -0.0334(4) 0.3279(8) .0385(16)
N(2) 0.7947(4) 0.0806(4) 0.8048(8) .0386(15)
C(1) 0.7254(4) 0.0553(4) 0.3752(9) .0328(17)
C(2) 0.7322(5) 0.1310(4) 0.5663(10) .0352(19)
HN1A 0.63330(40) -0.08470(40) 0.18900(80) ?
HN1B 0.54490(40) 0.00250(40) 0.27750(80) ?
HN1C 0.65540(40) -0.08170(40) 0.48310(80) ?
HN2A 0.79700(40) 0.13860(40) 0.93520(80) ?
HN2B 0.88590(40) 0.05830(40) 0.83460(80) ?
HN2C 0.74580(40) 0.00870(40) 0.81510(80) ?
H1A 0.81290(40) 0.01800(40) 0.42350(90) ?
H1B 0.70240(40) 0.10220(40) 0.21790(90) ?
H2A 0.78160(50) 0.20310(40) 0.55890(100) ?
H2B 0.64150(50) 0.15360(40) 0.53940(100) ?