#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/50/2005015.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_2005015
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1441
_journal_page_last    	1448
_publ_section_title
;
Five New Chlorochromates(VI) of Organic Bases
;
_chemical_formula_iupac    	'(C10 H10 N) [Cr O3 Cl]'
_chemical_formula_sum    	'C10 H10 Cl Cr N O3'
_chemical_formula_weight    	279.6
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,1/2+z'
'-x,-y,-z'
'-x,1/2+y,1/2-z'
_cell_length_a    	9.685(2)
_cell_length_b    	11.679(2)
_cell_length_c    	11.022(2)
_cell_angle_alpha    	90
_cell_angle_beta    	112.28(3)
_cell_angle_gamma    	90
_cell_volume    	1153.6(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.610
_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) 0.16921(7) 0.24419(5) 0.37089(6) .0493(3)
Cl(1) 0.38921(1) 0.26537(1) 0.36403(1) .0722(5)
O(1) 0.1856(5) 0.2464(3) 0.5198(3) .0793(16)
O(2) 0.1039(5) 0.1246(4) 0.3035(4) .1031(19)
O(3) 0.0643(5) 0.3444(4) 0.2882(4) .1000(20)
N(1) 0.8800(5) 0.3065(3) 0.5352(3) .1109(28)
C(2) 0.8550(3) 0.4208(3) 0.5135(3) .1081(36)
C(3) 0.7654(2) 0.4648(3) 0.3924(3) .0817(26)
C(4) 0.6947(3) 0.3900(2) 0.2921(2) .0682(21)
C(5) 0.7206(2) 0.2682(2) 0.3149(2) .0535(16)
C(6) 0.6567(3) 0.1873(3) 0.2197(3) .0768(22)
C(7) 0.6821(3) 0.0766(3) 0.2464(2) .0933(33)
C(8) 0.7752(2) 0.0393(3) 0.3707(2) .0946(33)
C(9) 0.8465(3) 0.1149(3) 0.4730(2) .1053(34)
C(10) 0.8166(3) 0.2354(3) 0.4408(3) .0701(20)
C(11) 0.5992(4) 0.4353(3) 0.1667(3) .0913(29)
H1 0.93750(50) 0.28199(35) 0.61112(28) ?
H2 0.89985(32) 0.47123(32) 0.58260(32) ?
H3 0.75337(24) 0.54341(30) 0.37943(23) ?
H6 0.59515(30) 0.21016(28) 0.13572(26) ?
H7 0.63686(31) 0.02299(31) 0.18099(20) ?
H8 0.79031(23) -0.03895(35) 0.38575(24) ?
H9 0.90870(28) 0.09007(33) 0.55590(22) ?
H11A 0.55772(39) 0.37326(29) 0.10666(36) ?
H11B 0.65623(39) 0.48402(29) 0.13311(36) ?
H11C 0.51997(39) 0.47860(29) 0.17673(36) ?
_cod_database_code 2005015