<small>L</small>-Cysteinium semioxalate
Minkov, Vasil S.; Boldyreva, Elena V.; Acta Crystallographica Section C 64 (2008) o344–o348; doi:10.1107/S0108270108014911

data_2016644
_publ_section_title
;
 <small>L</small>-Cysteinium semioxalate
;
_journal_coeditor_code           LN3098
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o344
_journal_page_last               o348
_journal_paper_doi               10.1107/S0108270108014911
_journal_volume                  64
_journal_year                    2008
_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            'L-cysteinium hemioxalate'
_chemical_name_systematic
;
L-Cysteinium hemioxalate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0529(11)
_cell_length_b                   10.2407(12)
_cell_length_c                   12.1199(15)
_cell_measurement_reflns_used    6447
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.60
_cell_volume                     875.4(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2007)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2007)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6447
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details 'Flack (1983), with 854 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s\^2\^(Fo\^2\^)+(0.0408P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1727
_reflns_number_total             2052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3098.cif
_cod_data_source_block           I
_cod_database_code               2016644
_cod_database_fobs_code          2016644