<small>DL</small>-Cysteine at 298K
Luger, Peter; Weber, Manuela; Acta Crystallographica Section C 55 (1999) 1882–1885; doi:10.1107/S0108270199009208

data_2009193
_publ_section_title
;
 <small>DL</small>-Cysteine at 298K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1882
_journal_page_last               1885
_journal_paper_doi               10.1107/S0108270199009208
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C3 H7 N O2 S'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.16
_chemical_name_common
;
 DL-cysteine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8770(10)
_cell_length_b                   4.7370(10)
_cell_length_c                   12.8770(10)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.32
_cell_measurement_theta_min      1.71
_cell_volume                     558.44(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction
'SHELXTL (Siemens, 1996b) and SAINT (Siemens, 1996a)'
_computing_molecular_graphics
'SCHAKAL88 (Keller, 1988) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       \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  0.020
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6183
_diffrn_reflns_theta_full        31.32
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        2.0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
\m x < 0.3
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.515
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1228P)^2^+0.1858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.202
_reflns_number_gt                1294
_reflns_number_total             1699
_reflns_threshold_expression     F>4\s(Fo)
_cod_data_source_file            sk1312.cif
_cod_data_source_block           dlcys
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009193
_cod_database_fobs_code          2009193