#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003345.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_2003345
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	657
_journal_page_last    	659
_publ_section_title    	
;
3-Benzyl-5-phenyl-2-p-tolylthiophene
;
_chemical_formula_sum    	'C24 H20 S'
_chemical_formula_weight    	340.5
_symmetry_space_group_name_H-M    	'P 1 21/n 1'
_cell_length_a    	5.9314(8)
_cell_length_b    	18.920(3)
_cell_length_c    	15.866(2)
_cell_angle_alpha    	90.0
_cell_angle_beta    	91.474(12)
_cell_angle_gamma    	90.0
_cell_volume    	1779.9(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.270
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.0
_cell_measurement_theta_max    	14.0
_exptl_absorpt_coefficient_mu    	0.176
_cell_measurement_temperature    	168
_exptl_crystal_description    	'Prism'
_exptl_crystal_size_max    	0.44
_exptl_crystal_size_mid    	0.43
_exptl_crystal_size_min    	0.33
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Syntex P2~1~'
_diffrn_measurement_method    	'\q-2\q'
_exptl_absorpt_correction_type    	?
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3587
_reflns_number_total    	2984
_reflns_number_observed    	2749
_reflns_observed_criterion    	F>3\s(F)
_diffrn_reflns_av_R_equivalents    	0.0094
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	22
_diffrn_reflns_limit_l_min    	-18
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F^2^
_refine_ls_R_factor_obs    	0.043
_refine_ls_wR_factor_obs    	0.055
_refine_ls_goodness_of_fit_obs    	2.23
_refine_ls_number_reflns    	2749
_refine_ls_number_parameters    	227
_refine_ls_hydrogen_treatment    	'H atom treatment: see text'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.36
_refine_diff_density_min    	-0.25
_refine_ls_extinction_method    	'See text'
_refine_ls_extinction_coef    	0.0008(2)
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S(1) .0703(1) .8390(1) .6458(1) .0243(2)
    C(2) .1693(3) .9134(1) .6988(1) .0225(6)
    C(3) .0757(8) .9738(1) .6659(1) .0227(6)
    C(4) -.0801(3) .9592(1) .5983(1) .0248(7)
    C(5) -.1023(3) .8889(1) .5794(1) .0238(6)
    C(6) .3287(3) .9055(1) .7711(1) .0226(6)
    C(7) .5338(4) .8696(1) .7635(1) .0252(7)
    C(8) .6809(4) .8626(1) .8321(1) .0281(7)
    C(9) .6291(4) .8901(1) .9107(1) .0279(7)
    C(10) .4235(4) .9248(1) .9184(1) .0278(7)
    C(11) .2767(4) .9332(1) .8500(1) .0258(7)
    C(12) .7898(4) .8817(2) .9855(2) .0417(9)
    C(13) .1422(4) 1.0477(1) .6932(1) .0261(7)
    C(14) -.0119(4) 1.0849(1) .7539(1) .0227(6)
    C(15) .0516(4) 1.1513(1) .7848(1) .0290(7)
    C(16) -.0819(4) 1.1873(1) .8408(1) .0320(7)
    C(17) -.2828(4) 1.1577(1) .8669(1) .0319(8)
    C(18) -.3470(4) 1.0924(1) .8364(1) .0318(7)
    C(19) -.2121(4) 1.0560(1) .7807(1) .0270(7)
    C(20) -.2488(4) .8568(1) .5137(1) .0235(6)
    C(21) -.1798(4) .7985(1) .4665(1) .0263(7)
    C(22) -.3157(4) .7720(1) .4017(1) .0316(7)
    C(23) -.5222(4) .8033(1) .3823(2) .0350(8)
    C(24) -.5948(4) .8598(1) .4299(2) .0326(7)
    C(25) -.4606(4) .8863(1) .4954(1) .0279(7)
    H(4A) -.1622 .9955 .5685 ?
    H(7A) .5726 .8497 .7102 ?
    H(8A) .8215 .8384 .8254 ?
    H(10A) .3829 .9433 .9723 ?
    H(11A) .1377 .9583 .8567 ?
    H(12A) .7269 .9038 1.0340 ?
    H(12B) .8135 .8324 .9966 ?
    H(12C) .9313 .9037 .9733 ?
    H(13A) .1527 1.0764 .6436 ?
    H(13B) .2902 1.0454 .7190 ?
    H(15A) .1896 1.1723 .7668 ?
    H(16A) -.0354 1.2328 .8618 ?
    H(17A) -.3758 1.1825 .9058 ?
    H(18A) -.4862 1.0718 .8538 ?
    H(19A) -.2583 1.0103 .7606 ?
    H(21A) -.0369 .7766 .4793 ?
    H(22A) -.2669 .7318 .3701 ?
    H(23A) -.6140 .7858 .3361 ?
    H(24A) -.7392 .8808 .4174 ?
    H(25A) -.5135 .9251 .5284 ?