#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003281.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_2003281
loop_
_publ_author_name
'Seth, S.'
'Sur, H.'
_publ_section_title
;
 A 1:1 Adduct of 4,6-Dimethylpyrimidine-2(1H)-thione and
 Thiourea
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              487
_journal_page_last               489
_journal_paper_doi               10.1107/S0108270194009236
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C6 H8 N2 S1,C1 H4 N2 S1'
_chemical_formula_sum            'C7 H12 N4 S2'
_chemical_formula_weight         216.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.26(4)
_cell_angle_beta                 112.69(2)
_cell_angle_gamma                92.23(4)
_cell_formula_units_Z            2
_cell_length_a                   7.511(3)
_cell_length_b                   9.468(5)
_cell_length_c                   8.142(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      10.4
_cell_volume                     533.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1975
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.36
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.2
_refine_ls_extinction_coef       0.001(1)
_refine_ls_extinction_method     SHELX76
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1463
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.1521/[σ²(Fₒ) + 0.000148Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1463
_reflns_number_total             1794
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1121.cif
_cod_data_source_block           mu1121a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 2.1521/[\s^2^(F~o~) +
0.000148F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.1521/[\s^2^(F~o~) + 0.000148F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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)
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(1) N(1) C(2) 124.0(2) yes
N(1) C(1) N(2) 118.4(2) yes
S(1) C(1) N(1) 119.6(2) yes
N(1) C(2) C(3) 117.2(2) yes
C(2) C(3) C(4) 119.0(3) yes
C(3) C(4) C(6) 122.0(3) yes
N(3) C(7) N(4) 117.0(2) yes
S(2) C(7) N(3) 121.0(2) yes
C(1) N(2) C(4) 119.4(2) yes
S(1) C(1) N(2) 122.1(2) yes
N(1) C(2) C(5) 117.2(3) yes
C(3) C(2) C(5) 125.6(3) yes
N(2) C(4) C(3) 122.0(2) yes
N(2) C(4) C(6) 115.9(2) yes
S(2) C(7) N(4) 122.1(2) yes
C(1) N(1) H(1) 116(2) no
C(2) C(5) H(51) 107(2) no
C(2) C(5) H(52) 110(2) no
C(2) C(5) H(53) 109(2) no
C(2) C(3) H(3) 123(2) no
C(7) N(3) H(31) 120(2) no
C(7) N(3) H(32) 116(2) no
C(2) N(1) H(1) 120(2) no
C(4) C(6) H(61) 117(2) no
C(4) C(6) H(62) 112(2) no
C(4) C(6) H(63) 112(3) no
C(4) C(3) H(3) 118(2) no
C(7) N(4) H(41) 116(2) no
C(7) N(4) H(42) 123(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.685(3) yes
N(1) C(1) 1.369(4) yes
N(2) C(1) 1.344(3) yes
N(3) C(7) 1.320(3) yes
C(2) C(3) 1.354(4) yes
C(3) C(4) 1.397(4) yes
S(2) C(7) 1.705(3) yes
N(1) C(2) 1.353(4) yes
N(2) C(4) 1.337(3) yes
N(4) C(7) 1.327(3) yes
C(2) C(5) 1.493(5) yes
C(4) C(6) 1.485(5) yes
N(1) H(1) 0.89(3) no
N(3) H(32) 0.90(3) no
N(4) H(42) 0.95(3) no
C(5) H(51) 0.95(4) no
C(5) H(53) 0.87(4) no
C(6) H(62) 0.99(4) no
N(3) H(31) 0.87(3) no
N(4) H(41) 0.80(3) no
C(3) H(3) 0.95(4) no
C(5) H(52) 0.98(4) no
C(6) H(61) 0.88(4) no
C(6) H(63) 0.90(4) no
