Sodium galactarate and potassium galactarate
Taga, Tooru; Shimada, Tatsuo; Mimura, Norio; Acta Crystallographica Section C 50 (1994) 1076–1079; doi:10.1107/S0108270194001010

data_2009835
_publ_section_title
;
 Sodium galactarate and potassium galactarate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1076
_journal_page_last               1079
_journal_paper_doi               10.1107/S0108270194001010
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C3 H4 K1 O4'
_chemical_formula_sum            'C3 H4 K O4'
_chemical_formula_weight         286.32
_chemical_name_common            'potassium galactarate'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0040(10)
_cell_length_b                   7.1730(10)
_cell_length_c                   13.140(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      38
_cell_measurement_theta_min      25
_cell_volume                     470.52(14)
_computing_cell_refinement
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_collection       'Rigaku AFC5-RU'
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    KPPXRAY
_computing_publication_material  'EDCIF-J (Osaki & Taga, 1993)'
_computing_structure_refinement  'KPPXRAY ORFLS'
_computing_structure_solution    'MULTAN88 (Main et al., 1988)'
_diffrn_ambient_temperature      297.0
_diffrn_measurement_device       'Rigaku AFC-5RU'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphaite
_diffrn_radiation_source         rotarix
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            968
_diffrn_reflns_reduction_process
' MSC/AFC (Molecular Structure Corporation, 1988)'
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.41
_exptl_absorpt_correction_type   'spherical, \mr = 3.2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.55
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    'refxyz, all from D-map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         730
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^ + 0.023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          730
_reflns_number_total             846
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1094.cif
_cod_data_source_block           KGALAC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Bij' was replaced with
'Bani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'FULL' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^ + 0.023F^2^]'
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^ +
0.023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        470.5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3 H4 K1 O4'
_cod_database_code               2009835