#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004973.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_2004973
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1449
_journal_page_last    	1451
_publ_section_title    	
;
Cerium 3,5-Dinitrobenzoate Dihydrate
;
_chemical_formula_moiety    	'C21 H9 Ce N6 O18 , 2H2 O'
_chemical_formula_sum    	'C21 H13 Ce N6 O20'
_chemical_formula_weight    	1618.97
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	9.531(1)
_cell_length_b    	12.120(1)
_cell_length_c    	14.327(2)
_cell_angle_alpha    	64.34(2)
_cell_angle_beta    	70.61(1)
_cell_angle_gamma    	82.90(1)
_cell_volume    	1406.9(7)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.91
_cell_measurement_temperature    	295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ce 0.77017(5) 0.02652(4) 0.00962(3) 1.362(8)
O1 0.8595(6) 0.2421(5) -0.0592(4) 3.3(1)
O2 0.9265(6) -0.1538(4) 0.0473(4) 3.0(1)
O3 0.9538(5) 0.0582(5) -0.1637(3) 2.6(1)
O4 0.8055(6) -0.0079(5) 0.1835(4) 2.9(1)
O5 0.5659(6) -0.1100(5) 0.1480(4) 3.0(1)
O6 0.6102(5) 0.1458(4) -0.0951(3) 2.3(1)
O7 0.5747(6) 0.1554(4) 0.1017(4) 3.0(1)
O8 0.7028(6) -0.1008(4) -0.0771(4) 3.0(1)
O9 0.8125(7) 0.6791(5) -0.1663(5) 4.7(2)
O10 0.9846(7) 0.7838(5) -0.1695(5) 4.5(2)
O11 1.4459(8) 0.5947(6) -0.1248(6) 8.1(2)
O12 1.4819(7) 0.4075(6) -0.1008(5) 5.4(2)
O13 1.5196(7) 0.1237(6) -0.5710(5) 5.0(2)
O14 1.4137(9) 0.1387(7) -0.6874(4) 7.3(2)
O15 0.8895(8) 0.2123(8) -0.6144(5) 7.1(2)
O16 0.7522(7) 0.1227(6) -0.4480(4) 4.6(2)
O17 0.0933(9) -0.5259(7) 0.3363(5) 8.8(2)
O18 0.0860(8) -0.6173(5) 0.5033(5) 5.6(2)
O19 0.3639(9) -0.4554(7) 0.6422(5) 6.4(2)
O20 0.5454(7) -0.3294(6) 0.5281(4) 5.1(2)
N1 0.9357(8) 0.6902(5) -0.1621(4) 3.1(2)
N2 1.4076(8) 0.4990(6) -0.1157(6) 4.2(2)
N3 1.4096(8) 0.1288(6) -0.5974(5) 3.5(2)
N4 0.8710(8) 0.1601(6) -0.5181(5) 3.5(2)
N5 0.1304(9) -0.5361(6) 0.4120(6) 4.7(2)
N6 0.4332(8) -0.3846(6) 0.5501(5) 3.8(2)
C1 1.0604(8) 0.3691(6) -0.0985(5) 1.8(2)
C2 0.9726(8) 0.4742(6) -0.1223(5) 2.1(2)
C3 1.0332(9) 0.5824(6) -0.1441(5) 2.4(2)
C4 1.1735(9) 0.5945(7) -0.1439(5) 2.8(2)
C5 1.2579(8) 0.4911(7) -0.1211(5) 2.6(2)
C6 1.2041(8) 0.3777(6) -0.0997(5) 2.3(2)
C7 0.9931(9) 0.2455(6) -0.0662(5) 2.3(2)
C8 1.1058(8) 0.0770(6) -0.3369(5) 1.9(2)
C9 1.2499(9) 0.0856(6) -0.4105(5) 2.3(2)
C10 1.2601(9) 0.1202(7) -0.5173(5) 2.6(2)
C11 1.1417(9) 0.1447(7) -0.5564(5) 2.8(2)
C12 1.0023(9) 0.1320(6) -0.4799(5) 2.5(2)
C13 0.9835(9) 0.1004(6) -0.3727(5) 2.4(2)
C14 1.0834(8) 0.0450(6) -0.2185(5) 2.2(2)
C15 0.3933(8) -0.2695(6) 0.2741(5) 2.3(2)
C16 0.2879(8) -0.3524(7) 0.2926(6) 2.6(2)
C17 0.2352(9) -0.4432(7) 0.3944(6) 3.0(2)
C18 0.275(1) -0.4542(7) 0.4823(6) 3.4(2)
C19 0.3817(9) -0.3725(7) 0.4602(6) 2.9(2)
C20 0.4448(9) -0.2822(6) 0.3585(5) 2.4(2)
C21 0.4547(8) -0.1676(6) 0.1640(5) 2.1(2)
H2 0.864 0.469 -0.123 2.8
H4 1.216 0.679 -0.161 3.7
H6 1.272 0.301 -0.085 3.0
H9 1.345 0.066 -0.385 3.0
H11 1.155 0.171 -0.639 3.7
H13 0.876 0.094 -0.318 3.1
H16 0.250 -0.345 0.229 3.3
H18 0.227 -0.521 0.561 4.3
H20 0.529 -0.224 0.345 3.1
H71 0.568 0.240 0.056 3.8
H72 0.525 0.162 0.166 3.8
H81 0.771 -0.116 -0.135 3.9
H82 0.626 -0.159 -0.068 3.9