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#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212681
loop_
_publ_author_name
'Minkov, Vasily S.'
'Tumanov, Nikolay A.'
'Cabrera, Raul Quesada'
'Boldyreva, Elena V.'
_publ_section_title
;
 Low temperature/high pressure polymorphism in dl-cysteine
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2551
_journal_paper_doi               10.1039/c003617j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C3 H7 N O2 S'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.17
_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           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.808(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.6352(4)
_cell_length_b                   4.9435(2)
_cell_length_c                   12.8853(5)
_cell_measurement_pressure       850000
_cell_measurement_temperature    293
_cell_volume                     521.57(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         850000
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.70007
_diffrn_source                   synchrotron
_diffrn_source_type              'SNBL ESRF'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_preparation       'powder sample'
_pd_char_colour                  white
_pd_char_particle_morphology     plate
_refine_ls_goodness_of_fit_all   0.1443
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     35
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c003617j.txt
_cod_data_source_block           DLCYS85_publ
_cod_database_code               7212681
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
3 -x,-y,-z
4 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
C C1 -0.0032(6) 0.1228(7) 0.16471(33) Uiso 0.025
C C2 0.1119(5) 0.1090(8) 0.30175(31) Uiso 0.025
C C3 0.2484(5) -0.0973(11) 0.3403(7) Uiso 0.025
H H1 -0.1003(9) 0.2297(12) 0.1467(6) Uiso 0.03
H H2 0.0520(14) 0.2208(13) 0.1293(7) Uiso 0.03
H H3 0.1638(8) 0.2909(11) 0.3302(6) Uiso 0.03
H H4 0.0814(12) -0.062(11) 0.428(4) Uiso 0.03
H H5 -0.0755(26) -0.032(13) 0.309(4) Uiso 0.03
H H6 0.001(5) 0.207(7) 0.390(8) Uiso 0.03
H H7 -0.161(8) -0.2823(15) 0.121(7) Uiso 0.03
O O1 0.3553(8) -0.0312(13) 0.3163(7) Uiso 0.025
O O2 0.2548(6) -0.2936(11) 0.4027(5) Uiso 0.025
N N1 0.0209(8) 0.0496(14) 0.3629(6) Uiso 0.025
S S1 -0.0714(5) -0.2029(7) 0.0891(4) Uiso 0.025
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
H7 S1 C1 103.2(17)
H6 N1 H4 109(6)
H6 N1 H5 109(6)
H6 N1 C2 109.5(33)
H4 N1 H5 110(5)
H4 N1 C2 109.5(19)
H5 N1 C2 109.4(19)
S1 C1 H2 108.48(27)
S1 C1 H1 108.5(6)
S1 C1 C2 114.93(20)
H2 C1 H1 107.6(8)
H2 C1 C2 108.58(35)
H1 C1 C2 108.54(26)
N1 C2 C1 110.7(5)
N1 C2 H3 107.8(6)
N1 C2 C3 110.12(27)
C1 C2 H3 107.7(5)
C1 C2 C3 112.67(23)
H3 C2 C3 107.6(6)
O2 C3 O1 126.3(7)
O2 C3 C2 118.3(4)
O1 C3 C2 114.9(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 H2 0.991(13)
C1 H1 0.990(10)
C1 C2 1.513(5)
C2 H3 1.000(7)
C3 C2 1.526(8)
O1 C3 1.265(11)
O2 C3 1.241(8)
N1 H6 0.91(5)
N1 H4 0.91(5)
N1 H5 0.91(5)
N1 C2 1.484(10)
S1 H7 1.20(8)
S1 C1 1.816(5)
