Sodium 5-nitro-2-pyridonate trihydrate
Muthuraman, Meiyappan; Nicoud, Jean-François; Bagieu-Beucher, Muriel; Acta Crystallographica Section C 56 (2000) 1077–1078; doi:10.1107/S0108270100009045

data_2011329
_publ_section_title
;
 Sodium 5-nitro-2-pyridonate trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1077
_journal_page_last               1078
_journal_paper_doi               10.1107/S0108270100009045
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na(C5 H3 N2 O3 ) , 3H2 O'
_chemical_formula_moiety         'C5 H3 N2  O3 - , Na + , 3H2 O '
_chemical_formula_sum            'C5 H9 N2 Na O6'
_chemical_formula_weight         216.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.978(8)
_cell_angle_beta                 104.697(4)
_cell_angle_gamma                74.017(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0044(5)
_cell_length_b                   11.1820(10)
_cell_length_c                   6.3971(8)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.81
_cell_volume                     459.42(8)
_computing_cell_refinement       KappaCCD
_computing_data_collection       'KappaCCD  (Enraf-Nonius, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics
'ORTEP (Johnson, 1976) and MOLVIEW (Cense, 1990)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     .5608
_diffrn_reflns_av_R_equivalents  .00000
_diffrn_reflns_av_sigmaI/netI    .103
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.61
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        /
_exptl_absorpt_coefficient_mu    .102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             224.00
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_refine_diff_density_max         .31
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.908
_refine_ls_goodness_of_fit_ref   1.910
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0514
_refine_ls_R_factor_gt           .0510
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0570
_refine_ls_wR_factor_ref         .0570
_reflns_number_gt                1573
_reflns_number_total             2258
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            gs1079.cif
_cod_data_source_block           Na5N2py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        459.40(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C5 H9 N2 Na O6 '
_cod_database_code               2011329