<small>L</small>-Cysteine-I at 30 K
Stephen A. Moggach; Stewart J. Clark; Simon Parsons; Acta Crystallographica Section E 61 (2005) o2739–o2742; doi:10.1107/S1600536805023688

data_2206612
_publ_section_title
;
 <small>L</small>-Cysteine-I at 30 K
;
_journal_coeditor_code           YA6256
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2739
_journal_page_last               o2742
_journal_paper_doi               10.1107/S1600536805023688
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C3 H7 N O2 S'
_chemical_formula_moiety         'C3 H7 N O2 S'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.16
_chemical_name_systematic
;
L-cysteine
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1435(4)
_cell_length_b                   11.9365(5)
_cell_length_c                   5.4158(3)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    30
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.0
_cell_volume                     526.44(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'APEX (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996), DIAMOND (Crystal Impact, 2004),
MERCURY (Bruno et al., 2002; Taylor & Macrae, 2001), MCE Fourier
Map Viewer (Husak & Kratochvila, 2003) and SHELXTL (Sheldrick,
2001)
;
_computing_publication_material
;
CRYSTALS, and PLATON (Spek, 2003) as incorporated into WinGX (Farrugia,
1999)
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      30
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker--Nonius APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4686
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.50
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), 592 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.04P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                1474
_reflns_number_total             1516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6256.cif
_cod_data_source_block           I
_cod_database_code               2206612
_cod_database_fobs_code          2206612