Synthesis and Spectroscopic and Thermal Decomposition Studies of Alkali Metal Salts of 2-Oximidopropionate
Allen W. Apblett; Galina D. Georgieva; Joel T. Mague; Inorganic Chemistry 36 (1997) 2656–2661; doi:10.1021/ic9611204

data_4323464
_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       \q/2\q
_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
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_refine_ls_hydrogen_treatment    refall
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_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 = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_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