#------------------------------------------------------------------------------
#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007821
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 On the structure of 'potassium nitroprusside 0.8 hydrate'
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1761
_journal_page_last               1763
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     K2[Fe(CN)5NO].0.8H2O
_chemical_formula_sum            'C25 H12 Fe5 K7.64 N30 Na O10.47'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   30.000
_cell_length_b                   11.272
_cell_length_c                   16.053
_cell_volume                     5428.482
_exptl_crystal_density_diffrn    1.837
_[local]_cod_chemical_formula_sum_orig 'Fe5 N30 O10.47 C25 K7.64 Na H12'
_cod_database_code               9007821
_amcsd_database_code             AMCSD#0009910
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.11650 0.01580 0.01760 1.00000 0.01950
Fe2 0.11810 -0.00230 0.51130 1.00000 0.01930
Fe5 0.24360 0.75000 0.02140 1.00000 0.02300
N1 0.14050 -0.04210 0.11920 1.00000 0.02350
O1 0.15820 -0.08460 0.18190 1.00000 0.04220
C11 0.08410 0.09300 0.11730 1.00000 0.02290
N11 0.06380 0.14060 0.16930 1.00000 0.03200
C12 0.06400 -0.05420 0.00840 1.00000 0.02420
N12 0.03300 -0.09570 0.00500 1.00000 0.04150
C13 0.14380 -0.05060 -0.10360 1.00000 0.02410
N13 0.15900 -0.09310 -0.17310 1.00000 0.03950
C14 0.16470 0.09700 0.01560 1.00000 0.02530
N14 0.19250 0.14530 0.02330 1.00000 0.03440
C15 0.08950 0.07940 -0.10670 1.00000 0.02750
N15 0.07200 0.11800 -0.17760 1.00000 0.04050
N2 0.14360 0.05160 0.61340 1.00000 0.02280
O2 0.16170 0.08790 0.68350 1.00000 0.03870
C21 0.07000 0.07710 0.49160 1.00000 0.03080
N21 0.04250 0.12640 0.47970 1.00000 0.05080
C22 0.14970 0.05240 0.38710 1.00000 0.02230
N22 0.16770 0.08550 0.31260 1.00000 0.03380
C23 0.16180 -0.09220 0.51460 1.00000 0.02350
N23 0.18760 -0.14400 0.52440 1.00000 0.03210
C24 0.08110 -0.06620 0.61520 1.00000 0.02620
N24 0.05900 -0.10600 0.67510 1.00000 0.04130
C25 0.08840 -0.06550 0.39080 1.00000 0.02710
N25 0.06940 -0.10260 0.32170 1.00000 0.03830
N5 0.18760 0.75000 0.02280 1.00000 0.03050
O5 0.14920 0.75000 0.02510 1.00000 0.06000
C51 0.24760 0.75000 0.18840 1.00000 0.03080
N51 0.24960 0.75000 0.28690 1.00000 0.04640
C52 0.24830 0.63070 0.02600 1.00000 0.02630
N52 0.24970 0.55910 0.03340 1.00000 0.04070
C53 0.24760 0.75000 -0.14690 1.00000 0.02640
N53 0.24820 0.75000 -0.24570 1.00000 0.03180
C55 0.30880 0.75000 0.02320 1.00000 0.02340
N55 0.34670 0.75000 0.02620 1.00000 0.04210
Wat1 0.24970 0.06070 0.82420 0.84000 0.06190
Wat2 0.05930 0.75000 -0.13870 1.00000 0.05030
Wat3 0.07010 0.75000 -0.49260 0.79000 0.06980
Wat4 -0.01960 0.25000 -0.23500 1.00000 0.05780
K1 0.25350 0.42830 0.20670 0.32000 0.04310
K2 0.00220 0.25000 0.32910 1.00000 0.03690
K4 0.02310 0.25000 -0.02240 1.00000 0.04220
K5 0.13500 0.75000 0.69940 1.00000 0.04830
K6 0.14730 0.25000 0.24020 1.00000 0.04730
K7 0.06860 0.25000 0.65080 1.00000 0.04150
K8 0.00150 0.50150 0.22630 1.00000 0.04730
Na9 0.25270 0.25000 -0.00190 1.00000 0.02670
Wat5 0.13560 0.25000 0.82590 1.00000 0.00071