Bis(<small>DL</small>-cysteinium) oxalate
Drebushchak, Tatiana N.; Bizyaev, Sergey N.; Boldyreva, Elena V.; Acta Crystallographica Section C 64 (2008) o313–o315; doi:10.1107/S0108270108012341

data_2016627
_publ_section_title
;
 Bis(<small>DL</small>-cysteinium) oxalate
;
_journal_coeditor_code           AV3146
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o313
_journal_page_last               o315
_journal_paper_doi               10.1107/S0108270108012341
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C3 H8 N O2 S + , C2 O4 2-'
_chemical_formula_moiety         '2(C3 H8 N O2 S +), C2 O4 2-'
_chemical_formula_sum            'C8 H16 N2 O8 S2'
_chemical_formula_weight         332.34
_chemical_melting_point          434
_chemical_name_common
;
DL-cysteinium hemioxalate
;
_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           'SHELXL97, X-RED'
_cell_angle_alpha                86.840(11)
_cell_angle_beta                 76.844(11)
_cell_angle_gamma                70.097(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2779(6)
_cell_length_b                   6.6526(7)
_cell_length_c                   10.4424(15)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     335.60(8)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics
;
X-STEP (Stoe & Cie, 1998) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), X-RED (Stoe & Cie, 1997), WinGX
(Farrugia,
1999) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe STADI-4 four-circle D094'
_diffrn_measurement_method
; Scan width (\w) = 1.42 - 1.84, scan ratio 2\q:\w = 1.00
  I(Net) and \s(I) calculated according to Blessing (1987)
Blessing, R. H. (1987). <i>Crystallogr. Rev.</i> <b>1</b>, 3--58.
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6198
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0453P)^2^+0.1005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2215
_reflns_number_total             2946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3146.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C3 H8 N O2 S + , 0.5C2 O4 2-'
_cod_original_formula_iupac      'C3 H8 N O2 S + , 0.5C2 O4 2-'
_cod_original_formula_sum        'C4 H8 N O4 S'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     166.17
_cod_database_code               2016627