#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004952.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_2004952
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1392
_journal_page_last    	1394
_publ_section_title
;
Tetraaquabis(3,5-dinitrobenzoato-O)cobalt(II) Tetrahydrate
;
_chemical_formula_iupac    	'[Co (C7 H3 N2 O6)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety    	'(CO2 C6H3 N2O4)~2~.8H2 O Co +2'
_chemical_formula_sum    	'C14 H22 Co N4 O20'
_chemical_formula_weight    	625.279
_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    	7.204(1)
_cell_length_b    	11.752(2)
_cell_length_c    	15.057(1)
_cell_angle_alpha    	103.14(1)
_cell_angle_beta    	98.37(1)
_cell_angle_gamma    	92.45(1)
_cell_volume    	1224.3(6)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.696
_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
Co 0.23237(6) 0.24792(4) 0.49528(3) 2.452(8)
O1 0.1293(3) 0.2282(2) 0.6119(1) 3.14(5)
O2 0.0796(4) 0.4090(2) 0.6850(2) 3.93(6)
O3 0.3412(3) 0.2698(2) 0.3811(1) 3.31(5)
O4 0.3161(4) 0.0903(2) 0.2891(2) 4.24(6)
O5 0.3092(3) 0.4250(2) 0.5554(2) 3.30(5)
O6 -0.0359(3) 0.2805(2) 0.4334(2) 3.78(6)
O7 0.1520(3) 0.0703(2) 0.4355(2) 3.33(5)
O8 0.4996(3) 0.2084(2) 0.5542(2) 3.63(6)
O9 0.1365(4) -0.0847(2) 0.7672(2) 5.12(7)
O10 0.0033(4) -0.0722(2) 0.8888(2) 5.04(7)
O11 -0.0640(5) 0.3305(3) 1.0636(2) 6.10(8)
O12 -0.1819(3) 0.4418(2) 0.9778(2) 4.15(6)
O13 0.4319(4) 0.6090(2) 0.2541(2) 5.15(7)
O14 0.5732(4) 0.5891(2) 0.1353(2) 4.91(7)
O15 0.5474(4) 0.1985(3) -0.0683(2) 5.94(8)
O16 0.3729(4) 0.0638(2) -0.0381(2) 4.23(6)
O17 0.5145(4) 0.1123(2) 0.7099(2) 5.31(7)
O18 0.2777(3) -0.0700(2) 0.5563(2) 3.57(6)
O19 0.2501(3) 0.5834(2) 0.4472(2) 3.61(6)
O20 0.9209(5) 0.3471(2) 0.2716(2) 6.30(9)
N1 0.0592(4) -0.0310(3) 0.8284(2) 3.79(7)
N2 -0.1012(4) 0.3563(3) 0.9893(2) 3.53(7)
N3 0.4914(4) 0.5491(3) 0.1890(2) 3.46(7)
N4 0.4591(4) 0.1596(3) -0.0171(2) 3.33(7)
C1 0.0433(4) 0.2531(3) 0.7585(2) 2.32(7)
C2 0.0637(4) 0.1360(3) 0.7563(2) 2.45(7)
C3 0.0309(5) 0.0939(3) 0.8318(2) 2.59(7)
C4 -0.0216(5) 0.1630(3) 0.9090(2) 2.93(7)
C5 -0.0433(4) 0.2780(3) 0.9084(2) 2.57(7)
C6 -0.0131(4) 0.3262(3) 0.8355(2) 2.55(7)
C7 0.0881(5) 0.3017(3) 0.6790(2) 2.56(7)
C8 0.3969(4) 0.2527(3) 0.2290(2) 2.51(7)
C9 0.4214(4) 0.3736(3) 0.2438(2) 2.56(7)
C10 0.4634(5) 0.4211(3) 0.1726(2) 2.52(7)
C11 0.4804(5) 0.3546(3) 0.0869(2) 2.75(7)
C12 0.4505(5) 0.2348(3) 0.0746(2) 2.59(7)
C13 0.4093(5) 0.1820(3) 0.1432(2) 2.59(7)
C14 0.3490(5) 0.1989(3) 0.3062(2) 2.83(7)
H2 0.104 0.080 0.698 3.2
H4 -0.044 0.129 0.966 3.9
H6 -0.031 0.415 0.838 3.3
H9 0.408 0.428 0.308 3.4
H11 0.515 0.392 0.034 3.6
H13 0.388 0.090 0.131 3.4
H51 0.272 0.444 0.604 4.3
H52 0.275 0.482 0.509 4.3
H61 -0.121 0.322 0.463 4.9
H62 -0.043 0.326 0.382 4.9
H71 0.204 0.027 0.468 4.3
H72 0.206 0.055 0.379 4.3
H81 0.517 0.190 0.602 4.7
H82 0.580 0.175 0.522 4.7
H171 0.564 0.053 0.727 6.8
H172 0.483 0.152 0.751 6.8
H181 0.353 -0.027 0.611 4.7
H182 0.169 -0.128 0.562 4.7
H191 0.354 0.628 0.443 4.7
H192 0.148 0.572 0.394 4.7
H201 0.945 0.421 0.271 8.3
H202 0.891 0.312 0.226 8.3