#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003408
loop_
_publ_author_name
'He, Y.'
'Su, G.'
'Shi, J.'
_publ_section_title
;
 3-(4-Methylphenyl)-1-(3-thienyl)-2-propen-1-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              989
_journal_page_last               991
_journal_paper_doi               10.1107/S0108270194008346
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from 99.7% ethanol'
_chemical_formula_sum            'C14 H12 O S'
_chemical_formula_weight         228.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.944(4)
_cell_length_b                   5.823(2)
_cell_length_c                   15.172(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      8
_cell_measurement_theta_min      5
_cell_volume                     1185.0(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2399
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1366
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          1366
_reflns_number_total             2302
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1139.cif
_cod_data_source_block           ab1139a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H12 O1 S1'
_cod_database_code               2003408
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S(C) -.3769(1) .0044(3) .6073(1) 7.42(8)
O(1) -.0879(2) -.4891(4) .6586(2) 7.3(1)
C(S) -.3946(1) -.2487(3) .5544(1) 5.35(9)
C(1) .3897(3) .3454(6) .9723(2) 6.0(2)
C(2) .3026(2) .2101(5) .9172(2) 4.3(1)
C(3) .3166(2) -.0049(5) .8825(2) 4.4(1)
C(4) .2365(2) -.1287(5) .8308(2) 4.1(1)
C(5) .1398(2) -.0461(4) .8117(2) 3.6(1)
C(6) .1259(2) .1704(5) .8465(2) 4.2(1)
C(7) .2066(2) .2934(5) .8982(2) 4.4(1)
C(8) .0579(2) -.1848(5) .7589(2) 4.2(1)
C(9) -.0368(2) -.1277(5) .7236(2) 4.4(1)
C(10) -.1106(2) -.2923(6) .6728(2) 4.8(1)
C(11) -.2158(2) -.2191(5) .6377(2) 4.5(1)
C(12) -.2576(2) -.0145(6) .6565(2) 5.5(2)
C(13) -.2895(2) -.3581(6) .5808(2) 5.6(1)
H(1) .4234 .2587 1.0251 7.2
H(2) .4345 .3748 .9364 7.2
H(3) .3673 .4857 .9910 7.2
H(4) .3823 -.0665 .8942 5.3
H(5) .2482 -.2762 .8079 5.0
H(6) .0605 .2328 .8346 5.0
H(7) .1953 .4406 .9214 5.3
H(8) .0744 -.3395 .7475 5.0
H(9) -.0571 .0243 .7324 5.4
H(10) -.2196 .1024 .6942 6.7
H(11) -.2755 -.5066 .5607 6.8
H(12) -.4551 -.3117 .5165 6.5
H(13) -.4229 .1249 .6088 8.9
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(12) S(C) C(S) 99.20(10) yes
C(13) C(S) S(C) 103.6(2) yes
C(7) C(2) C(3) 117.8(3) yes
C(7) C(2) C(1) 121.6(3) yes
C(3) C(2) C(1) 120.6(3) yes
C(4) C(3) C(2) 120.6(3) yes
C(3) C(4) C(5) 121.9(3) yes
C(4) C(5) C(6) 117.4(3) yes
C(4) C(5) C(8) 119.8(3) yes
C(6) C(5) C(8) 122.8(2) yes
C(7) C(6) C(5) 120.4(3) yes
C(2) C(7) C(6) 122.0(3) yes
C(9) C(8) C(5) 129.2(3) yes
C(8) C(9) C(10) 122.0(3) yes
O(1) C(10) C(9) 121.8(3) yes
O(1) C(10) C(11) 119.0(3) yes
C(9) C(10) C(11) 119.1(3) yes
C(12) C(11) C(13) 110.1(3) yes
C(12) C(11) C(10) 127.1(3) yes
C(13) C(11) C(10) 122.8(3) yes
C(11) C(12) S(C) 113.4(3) yes
C(11) C(13) C(S) 113.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(C) C(12) 1.630(4) yes
S(C) C(S) 1.665(2) yes
O(1) C(10) 1.224(3) yes
C(S) C(13) 1.547(4) yes
C(1) C(2) 1.497(4) yes
C(2) C(7) 1.379(4) yes
C(2) C(3) 1.392(4) yes
C(3) C(4) 1.380(4) yes
C(4) C(5) 1.386(4) yes
C(5) C(6) 1.401(4) yes
C(5) C(8) 1.448(4) yes
C(6) C(7) 1.383(4) yes
C(8) C(9) 1.324(4) yes
C(9) C(10) 1.462(4) yes
C(10) C(11) 1.480(4) yes
C(11) C(12) 1.389(4) yes
C(11) C(13) 1.404(4) yes
