#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003285.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_2003285
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	473
_journal_page_last    	475
_publ_section_title    	
;
3-(5-Oxo-L-prolyl)-L-thiazolidine-4-carboxylic Acid
;
_chemical_formula_sum    	'C9 H12 N2 O4 S1'
_chemical_formula_weight    	244.271
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	5.593(1)
_cell_length_b    	12.227(2)
_cell_length_c    	15.705(7)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1074.1(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.51
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	0.25
_cell_measurement_temperature    	298
_exptl_crystal_description    	'Irregular prism'
_exptl_crystal_size_max    	1.2
_exptl_crystal_size_mid    	0.7
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	'Chemical synthesis'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical \y scan'
_exptl_absorpt_correction_T_min    	0.8928
_exptl_absorpt_correction_T_max    	0.995
_diffrn_reflns_number    	2424
_reflns_number_total    	1852
_reflns_number_observed    	1706
_reflns_observed_criterion    	I~net~>=2.5\s(I~net~)
_diffrn_reflns_av_R_equivalents    	0.012
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-6
_diffrn_reflns_limit_h_max    	6
_diffrn_reflns_limit_k_min    	-1
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	-1
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0367
_refine_ls_wR_factor_obs    	0.0409
_refine_ls_goodness_of_fit_obs    	0.85
_refine_ls_number_reflns    	1706
_refine_ls_number_parameters    	193
_refine_ls_hydrogen_treatment    	'H atoms: see text'
_refine_ls_weighting_scheme    	'w= 1/[\s^2^(F~o~) + 0.003739(F~o~)^2^]'
_refine_ls_shift/esd_max    	0.03
_refine_diff_density_max    	0.34
_refine_diff_density_min    	-0.60
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S(1) .1915(2) -.25356(6) .09969(5) .0409(3)
    S(2) .104(1) -.2091(5) .1212(3) .067(1)
    O(4) .7023(3) .0378(1) .0147(1) .0408(5)
    O(8) .7277(3) .2193(1) -.1951(1) .0436(5)
    O(211) .2768(4) .0828(2) .1458(1) .0501(6)
    O(212) .5668(4) .0541(1) .2392(1) .0564(6)
    N(1) .4093(3) -.0817(1) .0454(1) .0282(5)
    N(2) .5754(3) .0567(1) -.1536(1) .0302(5)
    C(1) .3175(6) -.1675(2) .1798(2) .0503(9)
    C(2) .4817(4) -.0846(2) .1356(1) .0299(6)
    C(3) .1880(5) -.1398(2) .0260(2) .0389(7)
    C(4) .5214(4) -.0117(2) -.0075(1) .0270(6)
    C(5) .4026(4) .0116(2) -.0933(1) .0282(6)
    C(6) .2270(4) .1084(2) -.0818(2) .0362(6)
    C(7) .3859(5) .2081(2) -.0970(2) .0375(7)
    C(8) .5825(4) .1651(2) -.1535(1) .0310(6)
    C(21) .4505(4) .0260(2) .1786(1) .0329(6)
    H(2) .688(6) .013(2) -.185(2) ?
    H(11) .218 -.122 .227 ?
    H(12) .388(6) -.215(3) .222(2) ?
    H(21) .632(6) -.108(2) .141(2) ?
    H(31) .180(5) -.177(2) -.030(2) ?
    H(32) .072(7) -.096(3) -.027(2) ?
    H(51) .341(5) -.062(2) -.115(2) ?
    H(61) .152(6) .108(2) -.022(2) ?
    H(62) .095(5) .100(2) -.126(2) ?
    H(71) .464(6) .221(3) -.039(2) ?
    H(72) .292(6) .269(2) -.129(2) ?
    H(211) .27(1) .152(4) .171(3) ?