Na~2~Fe(CN)~5~NO.2D~2~O at 11 and 293 K by X-ray and at 15 K by neutron diffraction
Schultz, Arthur J.; Figgis, Brian N.; Sobolev, Alexandre N.; Acta Crystallographica, Section C 56 (2000) 1289–1291; doi:10.1107/S0108270100008763

data_1100913
_publ_section_title
;
Na~2~Fe(CN)~5~NO.2D~2~O 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/\sFo^2^)^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .051
_reflns_number_gt                6343
_reflns_number_total             8305
_reflns_threshold_expression     I>3\s(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