#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003281.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_2003281
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	487
_journal_page_last    	489
_publ_section_title
;
A 1:1 Adduct of 4,6-Dimethylpyrimidine-2(1H)-thione and Thiourea
;
_chemical_formula_moiety    	'C6 H8 N2 S1,C1 H4 N2 S1'
_chemical_formula_sum    	'C7 H12 N4 S2'
_chemical_formula_weight    	216.32
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.511(3)
_cell_length_b    	9.468(5)
_cell_length_c    	8.142(2)
_cell_angle_alpha    	88.26(4)
_cell_angle_beta    	112.69(2)
_cell_angle_gamma    	92.23(4)
_cell_volume    	533.7(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.346
_exptl_crystal_density_meas    	1.36
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.4
_cell_measurement_theta_max    	17.8
_exptl_absorpt_coefficient_mu    	0.46
_cell_measurement_temperature    	295
_exptl_crystal_description    	'Plate'
_exptl_crystal_size_max    	0.125
_exptl_crystal_size_mid    	0.030
_exptl_crystal_size_min    	0.025
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Reddish brown'
_chemical_compound_source    	'Synthesis'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4F'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1975
_reflns_number_total    	1794
_reflns_number_observed    	1463
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.025
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	-11
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	3.1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.034
_refine_ls_wR_factor_obs    	0.038
_refine_ls_goodness_of_fit_obs    	1.13
_refine_ls_number_reflns    	1463
_refine_ls_number_parameters    	167
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme
; w = 2.1521/[\s^2^(F~o~) + 0.000148F~o~^2^]
;
_refine_ls_shift/esd_max    	0.07
_refine_diff_density_max    	0.1
_refine_diff_density_min    	-0.2
_refine_ls_extinction_method    	'SHELX76'
_refine_ls_extinction_coef    	0.001(1)
_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) .2911(1) .0497(1) .7821(1) 0.0534(3)
    S(2) .2430(1) -.5611(1) .7731(1) 0.0497(3)
    N(1) .2662(3) .2022(2) .4971(3) 0.0468(9)
    N(2) .2521(3) -.0421(2) .4648(2) 0.0441(7)
    N(3) .3807(3) -.3020(3) .8648(3) 0.0530(10)
    N(4) .1706(4) -.3231(3) .5799(3) 0.0577(10)
    C(1) .2678(3) .0693(3) .5685(3) 0.0413(9)
    C(2) .2500(4) .2288(3) .3278(3) 0.0492(11)
    C(3) .2371(4) .1159(3) .2253(4) 0.0527(12)
    C(4) .2356(3) -.0200(3) .2967(3) 0.0465(11)
    C(5) .2479(7) .3801(4) .2702(6) 0.0734(17)
    C(6) .2117(6) -.1486(4) .1893(4) 0.0660(16)
    C(7) .2666(3) -.3844(3) .7365(3) 0.0427(9)
    H(1) .271(4) .273(3) .567(4) .0587(82)
    H(3) .228(4) .125(3) .106(4) .0721(86)
    H(31) .384(4) -.211(3) .848(4) .0671(94)
    H(32) .455(4) -.346(3) .966(4) .0592(84)
    H(41) .099(4) -.373(3) .505(4) 0.0554(88)
    H(42) .196(4) -.228(4) .552(4) 0.0746(93)
    H(51) .228(5) .382(4) .147(5) 0.1115(132)
    H(52) .364(6) .431(4) .349(6) 0.1222(169)
    H(53) .149(5) .420(4) .279(5) 0.0902(124)
    H(61) .194(5) -.135(4) .077(5) 0.0981(119)
    H(62) .095(6) -.205(4) .180(5) 0.1158(142)
    H(63) .309(6) -.208(5) .241(6) 0.1319(173)