#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/14/2011494.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_2011494
loop_
_publ_author_name
'Schultz, Arthur J.'
'Figgis, Brian N.'
'Sobolev, Alexandre N.'
_publ_section_title
;
Na₂Fe(CN)₅NO.2D₂O at 11 and 293 K
by X-ray and at 15 K by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1289
_journal_page_last               1291
_journal_paper_doi               10.1107/S0108270100008763
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Na2 Fe (C N)5 N O , 1.45D2 O , 0.55H2 O'
_chemical_formula_sum            'C5 H1.1 D2.9 Fe N6 Na2 O3'
_chemical_formula_weight         300.87
_chemical_name_common            'Sodium nitroprusside, deuterated'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.124(2)
_cell_length_b                   11.837(5)
_cell_length_c                   15.547(6)
_cell_measurement_temperature    11
_cell_volume                     1127.0(7)
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    1.774
_refine_ls_R_factor_obs          .058
_refine_ls_wR_factor_obs         .051
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C5 H1.1 D2.9 Fe1 N6 Na2 O3'
_cod_database_code               2011494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Fe1 0.50072(10) .28033(5) 0.5 .00348 Uani 1
Na1 0.5 0 0.24608(11) .00718 Uani 1
Na2 0 0 0.37830(11) .00755 Uani 1
O1 0.88842(18) .40463(10) 0.5 .01003 Uani 1
O2 0.17127(13) .12264(7) 0.26864(5) .00951 Uani 1
N1 0.72780(10) .35789(5) 0.5 .00551 Uani 1
N2 0.09869(11) .12397(6) 0.5 .00885 Uani 1
N3 0.66723(8) .11947(4) 0.35808(3) .00888 Uani 1
N4 0.25050(8) .40551(4) 0.35527(3) .00991 Uani 1
C1 0.24923(15) .18302(8) 0.5 .00681 Uani 1
C2 0.60718(11) .17967(6) 0.41219(4) .00646 Uani 1
C3 0.34569(10) .36206(5) 0.41079(4) .0067 Uani 1
D1 0.1885(3) .19915(13) 0.28574(13) .02825 Uani .719(3)
D2 0.0625(3) .12385(15) 0.22471(11) .02575 Uani .730(3)
H1 0.1885(3) .19915(13) 0.28574(13) .03997 Uani .281(3)
H2 0.0625(3) .12385(15) 0.22471(11) .03642 Uani .270(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 1.6660(10) no
Fe1 C1 . 1.9230(10) no
Fe1 C2 . 1.9258(9) no
Fe1 C3 . 1.9393(9) no
Na1 O2 . 2.5070(10) no
Na1 N3 . 2.4660(2) no
Na1 N4 4 2.4670(10) no
Na2 O2 . 2.473(2) no
Na2 N2 . 2.470(2) no
Na2 N3 1_455 2.5003(8) no
O1 N1 . 1.1290(10) no
O2 D1 . .950(2) no
O2 D2 . .954(2) no
N2 C1 . 1.1570(10) no
N3 C2 . 1.1621(8) no
N4 C3 . 1.1616(8) no
_cod_duplicate_entry 1100913
