Sodium Hydrogen <small>L</small>-Tartrate
Matsumoto, S.; Kashino, S.; Acta Crystallographica Section C 52 (1996) 1948–1950; doi:10.1107/S0108270196005288

data_2005194
_publ_section_title
;
 Sodium Hydrogen <small>L</small>-Tartrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1948
_journal_page_last               1950
_journal_paper_doi               10.1107/S0108270196005288
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na 1+, C4 H5 O6 1-'
_chemical_formula_moiety         'C4 H5 O6 Na'
_chemical_formula_sum            'C4 H5 Na O6'
_chemical_formula_weight         172.07
_chemical_name_systematic
;
sodium hydrogen L-tartrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.46(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.251(4)
_cell_length_b                   7.782(4)
_cell_length_c                   7.592(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      9.5
_cell_volume                     304.0(3)
_computing_cell_refinement
'MSC/AFC Data Collection and Refinement Software'
_computing_data_collection
'MSC/AFC Data Collection and Refinement Software (Rigaku Corporation, 1990)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rortating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            820
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        .59
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.88
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             176.0
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details
;
the absolute configuration was assigned to agree with the known chirality
at C2 and C3 arising from the L-tartaric acid precursor
;
_refine_ls_extinction_coef       'g = 1.65 x 10^-4^'
_refine_ls_extinction_method     'I~corr~ = I~o~(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     120
_refine_ls_number_reflns         721
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.51
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          721
_reflns_number_total             745
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1342.cif
_cod_data_source_block           str1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        304.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005194