#------------------------------------------------------------------------------
#$Date: 2022-09-14 16:31:13 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277831 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100913.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_1100913
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_melting_point          ?
_chemical_name_common            'Sodium nitroprusside, deuterated'
_chemical_name_systematic
;
disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide)
;
_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_reflns_used    8
_cell_measurement_temperature    11
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      34.5
_cell_volume                     1127.0(7)
_diffrn_ambient_temperature      15
_diffrn_measurement_device       'IPNS Single Crystal Diffractometer'
_diffrn_measurement_method       'Laue time of flight'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'pulsed neutron'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  'not applicable to TOF Laue technique'
_diffrn_reflns_av_sigmaI/netI    'not applicable to TOF Laue technique'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8305
_diffrn_reflns_theta_full        ?
_diffrn_standards_decay_%        'not applicable to TOF Laue technique'
_diffrn_standards_interval_count 'not applicable to TOF Laue technique'
_diffrn_standards_interval_time  'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '0.0559 +0.0029(\l) cm^-1^'
_exptl_absorpt_correction_T_max  .940
_exptl_absorpt_correction_T_min  .879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ANVRED; ref?)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          1.0
_refine_diff_density_max         .563
_refine_diff_density_min         -.512
_refine_ls_extinction_coef       '8.4(1) \\times 10^-5^'
_refine_ls_extinction_method     'secondary Type I'
_refine_ls_goodness_of_fit_all   3.75
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         6343
_refine_ls_R_factor_obs          .058
_refine_ls_shift/esd_max         .04
_refine_ls_shift/esd_mean        .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     (2Fo/\sFo²)²
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .051
_reflns_number_gt                6343
_reflns_number_total             8305
_reflns_threshold_expression     I>3σ(I)
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_original_formula_sum        'C5 H1.1 D2.9 Fe1 N6 Na2 O3'
_cod_database_code               1100913
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 .00398(19) .0036(2) .0028(2) -.00022(19) 0 0
Na1 .0078(6) .0075(6) .0062(6) -.0007(6) 0 0
Na2 .0081(6) .0081(6) .0065(6) -.0010(6) 0 0
O1 .0070(4) .0098(4) .0133(5) -.0036(4) 0 0
O2 .0099(3) .0089(3) .0097(3) .0001(3) -.0014(3) .0007(3)
N1 .0048(2) .0052(2) .0065(3) -.00084(19) 0 0
N2 .0082(2) .0087(3) .0096(3) -.0034(2) 0 0
N3 .00948(18) .00953(19) .00764(19) .00118(17) .00106(17) -.00373(15)
N4 .01017(18) .0118(2) .00779(19) .00204(17) -.00160(18) .00265(16)
C1 .0066(3) .0071(3) .0068(4) -.0018(3) 0 0
C2 .0075(2) .0066(2) .0053(2) .0002(2) .0002(2) -.00160(19)
C3 .0069(2) .0071(2) .0061(3) .0008(2) -.0007(2) .00103(19)
D1 .0353(10) .0136(7) .0359(11) -.0007(7) -.0033(9) -.0052(7)
D2 .0250(8) .0307(9) .0216(9) .0024(7) -.0092(7) .0037(7)
H1 .0499(14) .0192(10) .0508(16) -.0009(10) -.0047(12) -.0073(9)
H2 .0353(11) .0434(13) .0305(12) .0034(10) -.0131(9) .0052(9)
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_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
Fe Fe GSAS
Na Na GSAS
O O GSAS
N N GSAS
C C GSAS
D D GSAS
H H GSAS
