#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100419
loop_
_publ_author_name
'Moggach, Stephen A.'
'Allan, David R.'
'Clark, Stewart J.'
'Gutmann, Matthias J.'
'Parsons, Simon'
'Pulham, Colin R.'
'Sawyer, Lindsay'
_publ_contact_author_name        'Stephen A. Moggach'
_publ_section_title
;
 High-pressure polymorphism in <small>L</small>-cysteine: the crystal
 structures of <small>L</small>-cysteine-III and
 <small>L</small>-cysteine-IV
;
_journal_coeditor_code           BS5023
_journal_date_accepted           2005-11-22
_journal_date_recd_electronic    2005-09-20
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              296
_journal_page_last               309
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768105038802
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 H7 N1 O2 S1'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.16
_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     'From Kerr et al. (1975)'
_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                   8.1109(10)
_cell_length_b                   12.1621(15)
_cell_length_c                   5.4210(7)
_cell_measurement_reflns_used    2797
_cell_measurement_temperature    293
_cell_measurement_theta_max      56
_cell_measurement_theta_min      6
_cell_volume                     534.76(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4806
_diffrn_reflns_theta_full        27.472
_diffrn_reflns_theta_max         28.918
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'Flack, 2 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_coef       114(19)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0268
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000349
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(F²) + ( 0.06P)² + 0.01P]
where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0884
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1197
_reflns_number_total             1311
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            bs5023.cif
_cod_data_source_block           cys100
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C3 H7 N1 O2 S1'
_cod_database_code               2100419
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
S S1 0.41367(6) 1.02578(4) 0.63764(12) 0.0532 Uani 1.0000
C C1 0.4241(2) 0.88457(15) 0.7430(3) 0.0356 Uani 1.0000
C C2 0.5799(2) 0.82407(11) 0.6654(2) 0.0260 Uani 1.0000
C C3 0.59855(19) 0.82166(12) 0.3840(3) 0.0270 Uani 1.0000
N N1 0.72784(16) 0.87357(12) 0.7835(2) 0.0280 Uani 1.0000
O O1 0.50408(17) 0.76075(13) 0.2690(3) 0.0485 Uani 1.0000
O O2 0.70692(16) 0.88220(12) 0.2913(2) 0.0388 Uani 1.0000
H H5 0.8186 0.8365 0.7359 0.0336 Uiso 1.0000
H H6 0.7368 0.9444 0.7380 0.0336 Uiso 1.0000
H H7 0.7180 0.8695 0.9490 0.0336 Uiso 1.0000
H H2 0.4186 0.8845 0.9272 0.0427 Uiso 1.0000
H H3 0.3271 0.8440 0.6747 0.0427 Uiso 1.0000
H H4 0.5702 0.7463 0.7246 0.0315 Uiso 1.0000
H H10 0.535(4) 1.071(3) 0.768(8) 0.0500 Uiso 0.53(3)
H H1 0.381(5) 1.001(4) 0.403(3) 0.0500 Uiso 0.47(3)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0409(3) 0.0353(3) 0.0834(4) 0.00998(18) -0.0100(3) -0.0006(2)
C1 0.0328(7) 0.0404(9) 0.0336(8) 0.0024(7) 0.0059(6) 0.0002(7)
C2 0.0310(7) 0.0253(6) 0.0217(6) -0.0010(5) 0.0032(6) 0.0022(5)
C3 0.0306(7) 0.0287(7) 0.0218(6) 0.0008(5) -0.0002(6) -0.0009(5)
N1 0.0320(6) 0.0328(6) 0.0191(5) 0.0036(5) 0.0012(4) 0.0008(5)
O1 0.0538(8) 0.0591(9) 0.0326(6) -0.0251(7) -0.0035(6) -0.0061(5)
O2 0.0467(7) 0.0483(7) 0.0215(5) -0.0160(6) 0.0050(5) -0.0013(5)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 S1 H10 101(2) no
C1 S1 H1 95(2) no
H10 S1 H1 138(3) no
S1 C1 C2 114.21(11) yes
S1 C1 H2 108.2 no
C2 C1 H2 108.3 no
S1 C1 H3 108.3 no
C2 C1 H3 108.2 no
H2 C1 H3 109.5 no
C1 C2 C3 111.49(13) yes
C1 C2 N1 110.79(12) yes
C3 C2 N1 110.89(13) yes
C1 C2 H4 107.6 no
C3 C2 H4 108.0 no
N1 C2 H4 107.9 no
C2 C3 O1 116.90(14) yes
C2 C3 O2 117.21(13) yes
O1 C3 O2 125.89(13) yes
C2 N1 H5 109.5 no
C2 N1 H6 109.6 no
H5 N1 H6 109.5 no
C2 N1 H7 109.5 no
H5 N1 H7 109.3 no
H6 N1 H7 109.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.8118(19) yes
S1 H10 1.332(10) no
S1 H1 1.336(10) no
C1 C2 1.521(2) yes
C1 H2 0.999 no
C1 H3 0.999 no
C2 C3 1.5332(18) yes
C2 N1 1.4875(19) yes
C2 H4 1.002 no
C3 O1 1.235(2) yes
C3 O2 1.2518(19) yes
N1 H5 0.901 no
N1 H6 0.899 no
N1 H7 0.902 no
