data_2005514
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2552
_journal_page_last    	2554
_publ_section_title
;  	
6-(4-Methoxyphenyl)thieno[2,3-d][1,3]dithiole-2-thione
;
_chemical_formula_sum    	'C12 H8 O S4'
_chemical_formula_weight    	296.42
_symmetry_cell_setting    	'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_symmetry_space_group_name_H-M    	'P 21/a'
_cell_length_a    	7.495(1)
_cell_length_b    	12.180(1)
_cell_length_c    	13.750(1)
_cell_angle_alpha    	90.00
_cell_angle_beta    	104.38(1)
_cell_angle_gamma    	90.00
_cell_volume    	1215.9(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.619
_cell_measurement_temperature    	150(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    S1 1 0.09374(12) 0.26719(8) 0.72981(7) 0.0244(3)
    S2 1 -0.10318(13) 0.38504(9) 0.54524(7) 0.0386(3)
    S3 1 -0.11270(11) 0.14127(9) 0.55835(7) 0.0315(3)
    S4 1 -0.02150(12) -0.06915(8) 0.68906(7) 0.0313(3)
    O1 1 0.5550(3) 0.2029(2) 1.2154(2) 0.0269(6)
    C1 1 -0.0464(5) 0.2706(3) 0.6073(3) 0.0289(9)
    C2 1 -0.0098(4) 0.0687(3) 0.6659(3) 0.0270(9)
    C3 1 0.1075(5) -0.0493(3) 0.8093(3) 0.0264(9)
    C4 1 0.1575(4) 0.0571(3) 0.8333(3) 0.0218(8)
    C5 1 0.0882(4) 0.1252(3) 0.7472(3) 0.0247(9)
    C6 1 0.2632(4) 0.0933(3) 0.9331(2) 0.0204(8)
    C7 1 0.2560(4) 0.0340(3) 1.0193(3) 0.0224(8)
    C8 1 0.3515(4) 0.0668(3) 1.1139(3) 0.0220(8)
    C9 1 0.4588(4) 0.1619(3) 1.1258(2) 0.0217(8)
    C10 1 0.4727(4) 0.2200(3) 1.0409(3) 0.0209(8)
    C11 1 0.3752(4) 0.1862(3) 0.9467(3) 0.0210(8)
    C12 1 0.5406(6) 0.1459(4) 1.3042(3) 0.0362(10)
    H3 1 0.1323(46) -0.1024(32) 0.8490(29) 0.027(11)
    H7 1 0.1834(41) -0.0370(28) 1.0098(24) 0.016(8)
    H8 1 0.3448(40) 0.0257(27) 1.1615(26) 0.011(9)
    H10 1 0.5567(49) 0.2846(32) 1.0474(27) 0.031(10)
    H11 1 0.3873(43) 0.2298(27) 0.8949(27) 0.013(9)
    H121 1 0.6160(53) 0.1958(35) 1.3584(31) 0.041(11)
    H122 1 0.5730(49) 0.0657(36) 1.3069(29) 0.035(11)
    H123 1 0.4137(60) 0.1474(34) 1.3106(30) 0.050(13)