data_2003527
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1221
_journal_page_last    	1223
_publ_section_title    	
;
(Z)-5-(2-Thienylmethylene)-2,4-imidazolidinedione
;
_chemical_formula_sum    	'C8 H6 N2 O2 S1'
_chemical_formula_weight    	194.21
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_symmetry_space_group_name_H-M    	'P 21/a'
_cell_length_a    	6.137(1)
_cell_length_b    	19.405(2)
_cell_length_c    	7.187(1)
_cell_angle_alpha    	90.0
_cell_angle_beta    	104.72(1)
_cell_angle_gamma    	90.0
_cell_volume    	827.7(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.56
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	14
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	0.338
_cell_measurement_temperature    	296
_exptl_crystal_description    	'rectangular plate'
_exptl_crystal_size_max    	0.46
_exptl_crystal_size_mid    	0.31
_exptl_crystal_size_min    	0.12
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'pale yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Rigaku AFC-5S'
_diffrn_measurement_method    	'\q-2\q'
_exptl_absorpt_correction_type    	
;
analytical (Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min    	0.90
_exptl_absorpt_correction_T_max    	0.97
_diffrn_reflns_number    	2136
_reflns_number_total    	1967
_reflns_number_observed    	1477
_reflns_observed_criterion    	I>\sI
_diffrn_reflns_av_R_equivalents    	0.017
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	25
_diffrn_reflns_limit_l_min    	-9
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	6
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	'-0.3 to 0.9'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.041
_refine_ls_wR_factor_obs    	0.046
_refine_ls_goodness_of_fit_obs    	1.65
_refine_ls_number_reflns    	1477
_refine_ls_number_parameters    	143
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1/\s(F)^2^'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.31
_refine_diff_density_min    	-0.26
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	
;
Cromer & Waber (1974) for S, O, N and C atoms, and from Stewart, Davidson &
Simpson (1965) for H atoms
;
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    S 0.8 .3040(1) .06360(4) .8215(1) 3.18(3)
    O(2) 1.0 .1840(2) -.20369(8) .8742(2) 4.12(7)
    O(4) 1.0 -.4898(2) -.09145(8) .6769(2) 3.59(6)
    N(1) 1.0 .0958(3) -.08953(8) .8068(3) 2.62(6)
    N(3) 1.0 -.1838(3) -.16324(9) .7861(3) 2.89(7)
    C(7) 1.0 .0239(3) .0708(1) .7178(3) 2.66(7)
    C(8) 0.8 -.0329(5) .1416(1) .6703(4) 3.8(1)
    C(9) 0.8 .1540(5) .1834(1) .7001(4) 3.6(1)
    C(10) 0.8 .3480(5) .1494(1) .7884(4) 3.7(1)
    C(6) 1.0 -.1368(3) .0154(1) .6980(3) 2.56(7)
    C(5) 1.0 -.1028(3) -.0519(1) .7387(3) 2.32(7)
    C(2) 1.0 .0485(3) -.1573(1) .8275(3) 2.77(7)
    C(4) 1.0 -.2880(3) -.1019(1) .7263(3) 2.54(7)
    S' 0.2 -.0424(7) .1463(2) .6508(6) 5.48(8)
    C(8') 0.2 .3020(15) .0633(5) .7711(15) 2.3(2)
    C(9') 0.2 .3849(20) .1291(6) .8023(17) 3.7(2)
    C(10') 0.2 .2304(17) .1770(5) .7404(14) 2.7(2)
    H(1) 1.0 .212(4) -.080(1) .785(3) 3.5(5)
    H(3) 1.0 -.248(4) -.203(1) .800(3) 4.8(6)
    H(6) 1.0 -.2947 .0289 .6472 3.1
    H(8) 0.8 -.1876 .1581 .6221 4.5
    H(9) 0.8 .1487 .2321 .6627 4.3
    H(10) 0.8 .4956 .1715 .8279 4.5
    H(8') 0.2 .3892 .0206 .7788 2.8
    H(9') 0.2 .5431 .1396 .8643 4.5
    H(10') 0.2 .2668 .2263 .7448 3.2