Redetermination of racemic tartaric acid monohydrate
Nie, Jing-Jing; Xu, Duan-Jun; Wu, Jing-Yun; Chiang, Michael Y.; Acta Crystallographica Section E 57 (2001) o428–o429; doi:10.1107/S1600536801006158

data_2200365
_publ_section_title
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 Redetermination of racemic tartaric acid monohydrate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o428
_journal_page_last               o429
_journal_paper_doi               10.1107/S1600536801006158
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C4 H6 O6, H2 O'
_chemical_formula_sum            'C4 H8 O7'
_chemical_formula_weight         168.10
_chemical_name_common            'Tartaric acid monohydrate'
_chemical_name_systematic
;
2,3-Dihydroxysuccinic acid monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.260(5)
_cell_angle_beta                 99.862(5)
_cell_angle_gamma                96.108(5)
_cell_formula_units_Z            2
_cell_length_a                   4.869(5)
_cell_length_b                   8.052(5)
_cell_length_c                   9.153(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      4.7
_cell_volume                     328.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1145
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  none
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .17
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .888
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             176
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .40
_refine_diff_density_max         .34
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .64(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_restrained_S_obs      1.09
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.1479P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .119
_refine_ls_wR_factor_ref         .114
_reflns_number_gt                1040
_reflns_number_total             1145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2200365