#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002095.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_2002095
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 151
_journal_page_last 154
loop_
_publ_author_name
'Rizvi, S.K.'
'Hossain, M.B.'
'Helm, D.van der.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C12 H11 N1 O3 S2'
_chemical_formula_weight 281.3
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 6.915(2)
_cell_length_b 9.860(3)
_cell_length_c 9.924(3)
_cell_angle_alpha 111.22(2)
_cell_angle_beta 99.70(2)
_cell_angle_gamma 102.24(2)
_cell_volume 593.7
_cell_formula_units_Z 2
_cell_measurement_reflns_used 48
_cell_measurement_theta_min 22
_cell_measurement_theta_max 42
_cell_measurement_temperature 163
_exptl_crystal_description 'Thick plate'
_exptl_crystal_colour 'Pink'
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.10
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.573
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 3.94
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'CAD-4'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 2408
_diffrn_reflns_av_R_equivalents '?'
_diffrn_reflns_theta_max 75
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 3.6
_reflns_number_total 2408
_reflns_number_observed 2267
_reflns_observed_criterion I>=2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.039
_refine_ls_wR_factor_obs 0.055
_refine_ls_goodness_of_fit_obs 2.41
_refine_ls_number_reflns 2267
_refine_ls_number_parameters 207
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/\s^2^(F~o~)'
_refine_ls_shift/esd_max 0.06
_refine_diff_density_max 0.49
_refine_diff_density_min 0.42
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'SHELX76'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(14) -.00899(7) .71594(6) .65302(6) .0351(2)
S(16) .38491(6) .91518(5) .64515(5) .0266(2)
O(12) .6592(2) .59720(10)
1.27630(10)
  .0282(5)
O(13) .0603(2) .63030(10)
.92550(10)
 .0284(5)
O(17) .7441(2) .97540(10)
.89160(10)
 .0272(5)
N(2) .8051(2) .75630(10)
   1.17730(10)
 .0220(5)
C(1) .7895(3) .8252(2) 1.0817(2) .0214(6)
C(3) .6332(3) .6604(2) 1.1907(2) .0225(6)
C(4) .4376(3) .6440(2) 1.0984(2) .0218(6)
C(5) .2175(2) .6903(2) .9042(2) .0207(6)
C(6) .2170(2) .7463(2) .7826(2) .0210(6)
C(7) .3938(2) .8353(2) .7773(2) .0207(6)
C(8) .5946(2) .8799(2) .8880(2) .0198(6)
C(9) .6045(2) .8052(2) .9913(2) .0192(5)
C(10) .4237(2) .7124(2) 1.0007(2) .0189(6)
C(11) 1.0075(3) .7764(2) 1.2694(2) .0317(7)
C(15) -.1971(3) .5511(3) .6365(3) .0397(8)
C(18) .5628(4) .8416(2) .5468(2) .0332(8)
H1 .908(4) .890(3) 1.086(3) .031(6)
H4 .313(4) .577(3) 1.104(3) .034(6)
H11A 1.112(5) .839(3) 1.254(3) .052(8)
H11B 1.029(4) .676(3) 1.243(3) .049(7)
H11C 1.005(4) .832(3) 1.381(3) .059(8)
H15B -.299(4) .525(3) .535(3) .045(7)
H15C -.257(5) .569(3) .718(4) .062(9)
H15A -.145(4) .469(3) .620(3) .045(7)
H18A .701(4) .898(3) .616(3) .054(8)
H18B .515(5) .726(4) .496(5) .090(10)
H18C .557(5) .872(3) .472(4) .061(8)