<small>DL</small>-Cysteinium semioxalate
Minkov, Vasily S.; Boldyreva, Elena V.; Acta Crystallographica Section C 65 (2009) o245–o247; doi:10.1107/S010827010901350X

data_2017100
_publ_section_title
;
 <small>DL</small>-Cysteinium semioxalate
;
_journal_coeditor_code           GZ3159
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o245
_journal_page_last               o247
_journal_paper_doi               10.1107/S010827010901350X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C3 H8 N O2 S +, C2 H O4 -'
_chemical_formula_moiety         'C3 H8 N O2 S +, C2 H O4 -'
_chemical_formula_sum            'C5 H9 N O6 S'
_chemical_formula_weight         211.20
_chemical_name_common            'DL-cysteinium semioxalate'
_chemical_name_systematic
;
DL-Cysteinium semioxalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.349(4)
_cell_angle_beta                 102.282(3)
_cell_angle_gamma                100.119(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6664(2)
_cell_length_b                   9.0149(4)
_cell_length_c                   9.7749(5)
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.3672
_cell_measurement_theta_min      3.8106
_cell_volume                     443.62(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13760
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0621P)^2^+0.0266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2240
_reflns_number_total             2695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3159.cif
_cod_data_source_block           I
_cod_database_code               2017100
_cod_database_fobs_code          2017100