#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$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
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         	1995
_journal_page_first    	287
_journal_page_last    	289
_journal_coeditor_code  AS1139
_publ_section_title
;
trans-3-Hydroxy-N-methyl-L-proline Hydrochloride
;
loop_
_publ_author_name
'Graham P. Jones'
'Leslie G. Paleg'
'Yoav Waisel'
'Aaron Solomon'
'Sven Beer'
'Edward R. T. Tiekink'
_chemical_formula_moiety    	'C6 H12 N O3 1+, Cl 1-'
_chemical_formula_sum    	'C6 H12 Cl N O3'
_chemical_formula_weight    	181.6
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '1/2-x,   -y,1/2+z'
    '1/2+x,1/2-y,   -z'
    '   -x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21 21 21 '
_cell_length_a    	10.3118(7)
_cell_length_b    	11.5912(6)
_cell_length_c    	7.1818(6)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	858.41(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.405
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	CuK\a
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	77.8
_cell_measurement_theta_max    	79.6
_exptl_absorpt_coefficient_mu    	3.671
_cell_measurement_temperature    	293
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.24
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.10
_exptl_crystal_colour    	'colourless'
_computing_data_reduction
;TEXSAN PROCESS (Molecular Structure Corporation, 1992)
;
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)
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)
_cod_database_code 2003188