#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003612.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_2003612
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1143
_journal_page_last    	1144
_publ_section_title
;
S-Benzylisothiouronium Hydrogen 2-Oxopentanedioate,
C~8~H~11~N~2~S ^+^.C~5~H~5~O~5~ ^-^
;
_chemical_formula_moiety    	'C8 H11 N2 S ^+^ , C5 H5 O5 ^-^'
_chemical_formula_sum    	'C13 H16 N2 O5 S'
_chemical_formula_weight    	312.35
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	16.380(3)
_cell_length_b    	5.5227(5)
_cell_length_c    	17.355(3)
_cell_angle_alpha    	90
_cell_angle_beta    	108.78(8)
_cell_angle_gamma    	90
_cell_volume    	1486.3(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.396
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	6
_cell_measurement_theta_max    	10
_exptl_absorpt_coefficient_mu    	0.229
_cell_measurement_temperature    	300
_exptl_crystal_description    	'platelet'
_exptl_crystal_size_max    	0.25
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.07
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	?
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'semi-empirical (North, Phillips & Mathews, 1
_exptl_absorpt_correction_T_min    	0.9173
_exptl_absorpt_correction_T_max    	0.9999
_diffrn_reflns_number    	3035
_reflns_number_total    	2723
_reflns_number_observed    	1186
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.025
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	19
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	6
_diffrn_reflns_limit_l_min    	-20
_diffrn_reflns_limit_l_max    	19
_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    	0.060
_refine_ls_wR_factor_obs    	0.069
_refine_ls_goodness_of_fit_obs    	0.465
_refine_ls_number_reflns    	1186
_refine_ls_number_parameters    	190
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0004|F|^2^+1]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.28(4)
_refine_diff_density_min    	-0.19(4)
_refine_ls_extinction_method    	'none'
_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_B_iso_or_equiv
    S .9290(1) .0650(5) .2657(1) 4.80(5)
    O1 .7810(3) .774(1) .3682(3) 4.6(1)
    O2 .8924(3) .734(1) .4802(3) 5.0(1)
    O3 .7767(3) .933(1) .5532(3) 4.6(1)
    O4 .5765(3) .978(1) .4563(3) 5.0(1)
    O5 .5577(3) 1.277(1) .5353(3) 4.5(1)
    N1 .8316(3) .416(1) .2826(3) 3.8(1)
    N2 .9475(3) .349(1) .3957(3) 3.5(1)
    C1 .9021(4) .294(1) .3208(4) 3.0(2)
    C2 1.0326 -.038(2) .3327(4) 3.8(2)
    C3 1.0759(4) -.199(1) .2861(4) 3.1(2)
    C4 1.1180(5) -.404(1) .3234(4) 3.5(2)
    C5 1.1623(4) -.547(2) .2858(4) 4.1(2)
    C6 1.1645(5) -.479(2) .2090(4) 4.2(2)
    C7 1.1229(5) -.278(2) .1718(5) 4.1(2)
    C8 1.0775(4) -.135(1) .2093(4) 3.6(2)
    C9 .8207(4) .817(1) .4411(4) 3.2(2)
    C10 .7742(4) .980(1) .4850(4) 3.1(2)
    C11 .7236(5) 1.187(2) .4381(5) 4.5(2)
    C12 .6712(5) 1.319(2) .4812(5) 4.9(2)
    C13 .5970(5) 1.174(2) .4903(5) 4.3(2)
    H1 .799 .375 .228 ?
    H2 .813 .544 .309 ?
    H3 .998 .260 .422 ?
    H4 .930 .476 .424 ?
    H5 1.025 -.127 .377 ?
    H6 1.068 .099 .353 ?
    H7 1.116 -.447 .376 ?
    H8 1.191 -.689 .312 ?
    H9 1.196 -.576 .183 ?
    H10 1.125 -.234 .120 ?
    H11 1.048 .005 .183 ?
    H12 .684 1.125 .389 ?
    H13 .762 1.296 .426 ?
    H14 .649 1.463 .452 ?
    H15 .709 1.361 .534 ?
    H16 .510 1.197 .543 ?