#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (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 \w/2\q _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/[\s^2^(F~o~) + 0.000148F~o~^2^]' _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