#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000503.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_2000503
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2098
_journal_page_last  2100
loop_
_publ_author_name
 'Metin, J.'
 'Roche, D.'
 'Veschambre, H.'
 'Madesclaire, M.'
_chemical_formula_sum  'C14 H13 N S'
_chemical_formula_weight  227.33
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 1 21/b'
_symmetry_space_group_name_Hall  '-P 2bc'
loop_
_symmetry_equiv_pos_as_xyz
 -x,1/2-y,z-1/2
 1-x,1-y,1-z
 x,y,z+1
 1-x,1-y,-z-1
 1-x,1/2-y,1/2+z
_cell_length_a  12.326(2)
_cell_length_b  17.1770(10)
_cell_length_c  5.906(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  106.400(10)
_cell_volume  1199.56
_cell_formula_units_Z  4
_cell_measurement_reflns_used  24
_cell_measurement_theta_min  6
_cell_measurement_theta_max  15
_cell_measurement_temperature  293
_exptl_crystal_description  'Prism'
_exptl_crystal_colour  'White'
_exptl_crystal_size_max  0.48
_exptl_crystal_size_mid  0.26
_exptl_crystal_size_min  0.06
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.259
_exptl_crystal_density_meas  1.26
_exptl_absorpt_coefficient_mu  0.23
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_measurement_device  'Enraf-Nonius CAD-4'
_diffrn_measurement_method  '\q-2\q'
_diffrn_reflns_number  7792
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_theta_max  39.95
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  22
_diffrn_reflns_limit_k_min  -31
_diffrn_reflns_limit_k_max  31
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  10
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%  1
_reflns_number_total  '?'
_reflns_number_observed  2057
_reflns_observed_criterion  'I>3\s(I), sin\q/\l<0.8'
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.045
_refine_ls_wR_factor_obs  0.044
_refine_ls_goodness_of_fit_obs  2.2
_refine_ls_number_reflns  2029
_refine_ls_number_parameters  197
_refine_ls_hydrogen_treatment  'refall'
_refine_ls_weighting_scheme  '1/\s^2^(F)'
_refine_ls_shift/esd_max  0.02
_refine_diff_density_max  0.22
_refine_diff_density_min  -0.23
_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
 C1 .2344(2) .34760(10)
       .1315(4)
 C2 .1983(2) .26460(10)
       .0863(4)
 C3 .1306(2) .21160(10)
       .2391(5)
 C4 .0970(2) .24020(10)
       .4375(5)
 C5 .1328(2) .3218(2) .4847(5)
 C6 .2012(2) .37510(10)
       .3341(4)
 C7 .4142(2) .39000(10)
       -.1023(4)
 C8 .4688(2) .34700(10)
       .0319(5)
 C9 .5683(2) .33330(10)
       -.0439(6)
 C10 .6113(2) .3645(2) -.2484(6)
 N11 .5617(2) .40580(10)
        -.3836(4)
 C12 .4647(2) .41680(10)
        -.3095(5)
 C13 .3064(2) .40530(10)
        -.0323(4)
 C14 .2757(2) .46830(10)
        -.1139(4)
 S15 .14710(10)
     .4887 -.05550(10)
 C16 .1440(2) .5577(2) -.2816(6)
 H2 .220(2) .2440(10)
        -.046(4)
 H3 .109(2) .1560(10)
        .214(4)
 H4 .049(2) .2050(10)
        .543(5)
 H5 .114(2) .3420(10)
        .617(5)
 H6 .226(2) .4320(10)
        .370(4)
 H8 .440(2) .3290(10)
        .170(4)
 H9 .604(2) .3050(10)
        .045(5)
 H10 .682(2) .3570(10)
      -.312(5)
 H12 .429(2) .4420(10)
      -.417(5)
 H14 .322(2) .5080(10)
      -.223(4)
 H161 .081(2) .573(2) -.266(5)
 H162 .147(3) .536(2) -.437(7)
 H163 .206(3) .603(2) -.268(7)