Structure of sodium hydrogen (+)-tartrate monohydrate
Bott, R. C.; Sagatys, D. S.; Lynch, D. E.; Smith, G.; Kennard, C. H. L.; Acta Crystallographica Section C 49 (1993) 1150–1152; doi:10.1107/S0108270192012605

data_2001615
_publ_section_title
;
 Structure of sodium hydrogen (+)-tartrate monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1150
_journal_page_last               1152
_journal_paper_doi               10.1107/S0108270192012605
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Na +,C4 H5 O6 -,H2 O1'
_chemical_formula_sum            'C4 H7 Na O7'
_chemical_formula_weight         190.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.2425(6)
_cell_length_b                   8.6760(10)
_cell_length_c                   10.5920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     665.56(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            763
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   ' empirical (PSICALC; Molen, 1990)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      1.90
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     136
_refine_ls_number_reflns         627
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.00077F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.024
_reflns_number_observed          627
_reflns_number_total             763
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hl1015.cif
_cod_data_source_block           hl1015_structure_1_of_1
_cod_depositor_comments
;
 Commenting out conncorrect symmetry operators:

 _symmetry_equiv_pos_as_xyz
 x,y,z
 -1/2+x,1/2-y,-z
 x-1,y,z
 1-x,-1/2+y,1/2-z
 1+x,y,z
 1/2+x,1/2-y,-z
 1-x,1/2+y,1/2-z

 The space group symbols seem to be correct
 Saulius Gra\<zulis
 2012.04.25

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+0.00077F~o~^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~)+0.00077F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        665.60(10)
_cod_original_formula_sum        'C4 H7 Na1 O7'
_cod_database_code               2001615