(2<i>S</i>,3<i>S</i>)-2,3-Dihydroxysuccinic acid monohydrate
Qing-Bao Song; Ming-Yu Teng; Yu Dong; Chun-An Ma; Jie Sun; Acta Crystallographica Section E 62 (2006) o3378–o3379; doi:10.1107/S1600536806021738

data_2209995
_publ_section_title
;
 (2<i>S</i>,3<i>S</i>)-2,3-Dihydroxysuccinic acid monohydrate
;
_journal_coeditor_code           SG2032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3378
_journal_page_last               o3379
_journal_paper_doi               10.1107/S1600536806021738
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H6 O6, H2 O1'
_chemical_formula_moiety         'C4 H6 O6, H2 O1'
_chemical_formula_sum            'C4 H8 O7'
_chemical_formula_weight         168.10
_chemical_name_systematic
;
(2S,3S)-2,3-Dihydroxysuccinic acid monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6377(7)
_cell_length_b                   7.8268(7)
_cell_length_c                   11.0427(10)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.453
_cell_measurement_theta_min      6.380
_cell_volume                     660.12(10)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction
'SAINT (Bruker, 2000) and SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3853
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.427
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       1.13(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         852
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                818
_reflns_number_total             852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2209995
_cod_database_fobs_code          2209995