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#$Date: 2018-08-12 17:46:51 +0100 (Sun, 12 Aug 2018) $
#$Revision: 209633 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003188.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_2003188
loop_
_publ_author_name
'Jones, Graham P.'
'Paleg, Leslie G.'
'Waisel, Yoav'
'Solomon, Aaron'
'Beer, Sven'
'Tiekink, Edward R. T.'
_publ_section_title
;
 trans-3-Hydroxy-N-methyl-L-proline Hydrochloride
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           AS1139
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              287
_journal_page_last               289
_journal_paper_doi               10.1107/S0108270194009431
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H12 N O3 1+, Cl 1-'
_chemical_formula_sum            'C6 H12 Cl N O3'
_chemical_formula_weight         181.6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3118(7)
_cell_length_b                   11.5912(6)
_cell_length_c                   7.1818(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      79.6
_cell_measurement_theta_min      77.8
_cell_volume                     858.41(8)
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.671
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-12
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2003188
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cl(1) 0.0465(8) -0.0137(7) -0.0085(8) 0.0520(8) 0.0036(8) 0.0462(8)
O(1) 0.053(3) 0.011(3) 0.005(3) 0.080(3) -0.007(3) 0.053(3)
O(2) 0.085(4) -0.002(2) 0.004(4) 0.032(2) -0.017(3) 0.135(5)
O(3) 0.056(3) -0.010(2) -0.008(3) 0.048(2) -0.002(3) 0.071(3)
N(1) 0.037(3) 0.000(2) -0.002(2) 0.031(2) -0.001(2) 0.030(2)
C(2) 0.034(3) -0.001(2) -0.001(3) 0.030(3) -0.001(3) 0.030(3)
C(3) 0.045(3) 0.004(3) -0.003(3) 0.050(3) -0.006(3) 0.030(3)
C(4) 0.075(5) 0.004(4) 0.015(4) 0.053(4) 0.016(4) 0.051(5)
C(5) 0.055(4) -0.007(3) 0.002(4) 0.028(3) 0.006(3) 0.068(5)
C(6) 0.053(4) -0.004(3) 0.000(3) 0.043(3) -0.003(4) 0.048(3)
C(7) 0.074(5) 0.005(4) 0.002(4) 0.047(4) -0.006(3) 0.032(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) 0.5662(1) 0.5725(1) 0.2833(2) 0.0482(4)
O(1) -0.0438(5) 0.3447(4) 0.3767(7) 0.062(2)
O(2) 0.2135(5) 0.5255(3) 0.217(1) 0.084(2)
O(3) 0.3623(4) 0.3877(4) 0.2008(8) 0.058(1)
N(1) 0.1939(5) 0.2206(4) 0.1086(6) 0.033(1)
C(2) 0.1452(6) 0.3329(4) 0.1840(8) 0.032(1)
C(3) 0.0864(6) 0.3039(5) 0.3769(9) 0.042(2)
C(4) 0.0925(9) 0.1708(6) 0.387(1) 0.060(2)
C(5) 0.1032(7) 0.1323(5) 0.190(1) 0.050(2)
C(6) 0.2436(6) 0.4265(5) 0.2015(9) 0.048(2)
C(7) 0.2026(9) 0.2165(7) -0.0999(10) 0.051(2)
H(1) 0.288(6) 0.204(5) 0.150(8) 0.05(2)
H(2) 0.075(6) 0.358(5) 0.109(8) 0.04(2)
H(3) 0.132(6) 0.343(5) 0.487(8) 0.05(2)
H(O3) 0.396(8) 0.482(8) 0.27(1) 0.17(4)
H(4b) -0.011(8) 0.155(8) 0.44(1) 0.10(3)
H(4a) 0.155(8) 0.161(8) 0.47(1) 0.08(3)
H(5b) 0.148(6) 0.056(5) 0.159(9) 0.04(2)
H(5a) 0.037(8) 0.143(7) 0.13(1) 0.06(3)
H(7c) 0.128(8) 0.236(7) -0.18(1) 0.11(3)
H(7a) 0.253(9) 0.265(8) -0.11(1) 0.08(3)
H(7b) 0.228(7) 0.144(6) -0.15(1) 0.07(2)