#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003806.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_2003806
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1629
_journal_page_last     1630
_publ_section_title
;
2-(4-Hydroxyphenyl)benzothiazole
;
_chemical_formula_sum     'C13 H9 N O S'
_chemical_formula_weight     227.3
_symmetry_cell_setting     orthorhombic
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'
    '-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 b c a'
_cell_length_a     13.188(2)
_cell_length_b     7.722(1)
_cell_length_c     21.178(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2156.7(6)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.400
_exptl_crystal_density_meas     1.391
_exptl_crystal_density_method     'flotation'
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71069
_cell_measurement_reflns_used     50
_cell_measurement_theta_min     7.5
_cell_measurement_theta_max     17.5
_exptl_absorpt_coefficient_mu     0.274
_cell_measurement_temperature     298
_exptl_crystal_description     'plate'
_exptl_crystal_size_max     0.8
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.1
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colourless'
_chemical_compound_source     'prepared in the laboratory'
_diffrn_measurement_device     'Siemens P4'
_diffrn_measurement_method     '2\q/\q'
_exptl_absorpt_correction_type     'empirical (Ugozzoli, 1987)'
_exptl_absorpt_correction_T_min     0.7973
_exptl_absorpt_correction_T_max     0.9856
_diffrn_reflns_number     2373
_reflns_number_total     2373
_reflns_number_observed     1781
_reflns_observed_criterion     F>4.0\s(F)
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     55.0
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     2
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     'not significant'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.0371
_refine_ls_wR_factor_obs     0.0573
_refine_ls_goodness_of_fit_obs     1.34
_refine_ls_number_reflns     1781
_refine_ls_number_parameters     181
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme     '1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_shift/esd_max     0.009
_refine_diff_density_max     0.27
_refine_diff_density_min     -0.30
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'SHELXTL/PC (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    S .7175(1) .0365(1) .5606(1) .065(1)
    N .5365(1) .1280(2) .5925(1) .047(1)
    O .6428(1) -.2793(2) .8496(1) .068(1)
    C(1) .6231(1) -.0346(2) .6756(1) .048(1)
    C(2) .5358(1) -.0729(3) .7097(1) .050(1)
    C(3) .5404(1) -.1513(3) .7679(1) .051(1)
    C(4) .6332(1) -.1971(3) .7936(1) .052(1)
    C(5) .7212(1) -.1577(4) .7606(1) .071(1)
    C(6) .7155(1) -.0781(3) .7025(1) .068(1)
    C(7) .6161(1) .0479(2) .6136(1) .048(1)
    C(8) .6469(2) .1509(3) .5058(1) .055(1)
    C(9) .6736(2) .2054(3) .4455(1) .072(1)
    C(10) .6032(2) .2957(3) .4113(1) .070(1)
    C(11) .5073(2) .3296(3) .4352(1) .066(1)
    C(12) .4805(2) .2756(3) .4949(1) .058(1)
    C(13) .5510(1) .1868(2) .5307(1) .048(1)
    H(2) .4717(17) -.0496(29) .6933(9) .071(6)
    H(3) .4768(14) -.1780(27) .7938(9) .060(5)
    H(5) .7867(21) -.1894(41) .7831(14) .112(10)
    H(6) .7733(18) -.0599(34) .6823(11) .89(8)
    H(9) .7382(19) .1802(34) .4288(11) .86(8)
    H(10) .6188(17) .3361(32) .3740(13) .88(8)
    H(11) .4542(17) .3859(30) .4122(10) .72(6)
    H(12) .4157(17) .2991(27) .5106(10) .67(6)
    H(13) .5857(22) -.3057(37) .8686(14) .116(10)