#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323464.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_4323464
loop_
_publ_author_name
'Allen W. Apblett'
'Galina D. Georgieva'
'Joel T. Mague'
_publ_section_title
;
 Synthesis and Spectroscopic and Thermal Decomposition Studies of Alkali
 Metal Salts of 2-Oximidopropionate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2656
_journal_page_last               2661
_journal_paper_doi               10.1021/ic9611204
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'See Experimental'
_chemical_formula_structural     'C3 H6 N1 Na1 O4'
_chemical_formula_sum            'C3 H6 N Na O4'
_chemical_formula_weight         143.08
_chemical_name_systematic
; 
Aquo(2-(hydroxyimino)propionate)sodium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90
_cell_angle_beta                 103.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.699(3)
_cell_length_b                   6.1577(7)
_cell_length_c                   6.633(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     544.98(16)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1989)
_computing_data_collection       CAD4_(Enraf-Nonius,_1989)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1358
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.730
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/ (σ²(Fo²) + 0.0016 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          916
_reflns_number_total             1189
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9611204.cif
_cod_data_source_block           NaPAO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        545.0(3)
_cod_original_formula_sum        'C3 H6 N1 Na1 O4'
_cod_database_code               4323464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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
Na 0.0341(4) 0.0186(3) 0.0276(3) -0.0053(3) 0.0080(3) 0.0002(3)
O1 0.0218(5) 0.0171(6) 0.0316(6) 0.0009(5) 0.0079(4) 0.0004(5)
O2 0.0321(6) 0.0098(6) 0.0387(6) 0.0014(5) 0.0102(5) 0.0039(5)
O3 0.0302(6) 0.0147(7) 0.0603(9) 0.0070(5) 0.0123(6) 0.0006(6)
O4 0.0311(6) 0.0244(7) 0.0284(6) -0.0104(5) 0.0031(5) 0.0049(5)
N 0.0240(6) 0.0115(6) 0.0298(7) 0.0034(5) 0.0065(5) 0.0023(6)
C1 0.0226(7) 0.0112(7) 0.0177(7) 0.0003(6) 0.0031(6) -0.0005(6)
C2 0.0228(7) 0.0126(7) 0.0185(7) -0.0016(6) 0.0042(5) 0.0004(6)
C3 0.0249(8) 0.0188(8) 0.0373(9) -0.0034(7) 0.0072(7) 0.0010(8)
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_calc_flag
Na 0.87203(5) 0.1109(1) 0.8965(1) 0.0266(2) Uani ?
O1 0.86709(8) -0.2900(2) 0.9429(2) 0.0232(3) Uani ?
O2 0.7802(1) -0.5756(2) 1.0115(2) 0.0265(3) Uani ?
O3 0.6355(1) 0.1014(2) 0.9611(3) 0.0347(4) Uani ?
O4 0.9650(1) 0.0969(2) 1.2478(2) 0.0285(3) Uani ?
N 0.7177(1) -0.0347(2) 0.9681(2) 0.0217(3) Uani ?
C1 0.7881(1) -0.3784(3) 0.9697(2) 0.0174(4) Uani ?
C2 0.6962(1) -0.2374(3) 0.9554(3) 0.0180(4) Uani ?
C3 0.5958(1) -0.3385(3) 0.9351(3) 0.0270(4) Uani ?
H1 0.542(2) -0.228(4) 0.919(4) 0.051(7) Uiso ?
H2 0.578(2) -0.443(4) 0.818(4) 0.056(8) Uiso ?
H3 0.594(2) -0.418(4) 1.062(4) 0.041(7) Uiso ?
H4 0.673(2) 0.223(6) 0.980(5) 0.09(1) Uiso ?
H5 1.024(2) 0.127(4) 1.322(5) 0.067(9) Uiso ?
H6 0.939(2) 0.002(5) 1.296(4) 0.052(8) Uiso ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Na O4 82.37(5) yes
O1 Na N 64.08(5) yes
O4 Na N 95.21(6) yes
Na O1 C1 119.6(1) yes
N O3 H4 94(2) yes
Na O4 H5 141(2) yes
Na O4 H6 103(2) yes
H5 O4 H6 112(3) yes
Na N O3 120.1(1) yes
Na N C2 122.8(1) yes
O3 N C2 114.3(1) yes
O1 C1 O2 124.7(2) yes
O1 C1 C2 118.2(2) yes
O2 C1 C2 117.1(2) yes
N C2 C1 112.2(2) yes
N C2 C3 127.5(2) yes
C1 C2 C3 120.3(2) yes
C2 C3 H1 112(2) yes
C2 C3 H2 113(2) yes
C2 C3 H3 110(2) yes
H1 C3 H2 109(2) yes
H1 C3 H3 106(2) yes
H2 C3 H3 107(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Na O1 2.490(2) yes
Na O4 2.391(2) yes
Na N 2.440(2) yes
O1 C1 1.259(2) yes
O2 C1 1.255(2) yes
O3 N 1.396(2) yes
O3 H4 0.90(4) yes
O4 H5 0.86(4) yes
O4 H6 0.79(3) yes
N C2 1.281(2) yes
C1 C2 1.515(2) yes
C2 C3 1.487(2) yes
C3 H1 0.99(3) yes
C3 H2 1.00(3) yes
C3 H3 0.98(3) yes
