#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202103.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_2202103 loop_ _publ_author_name 'Bohari M. Yamin' 'M. Sukeri M. Yusof' _publ_section_title ; N-Benzoyl-N'-phenylthiourea ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o151 _journal_page_last o152 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C14 H12 N2 O S' _chemical_formula_sum 'C14 H12 N2 O S' _chemical_formula_weight 256.32 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.484(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.8492(11) _cell_length_b 5.1963(5) _cell_length_c 19.5971(18) _cell_measurement_temperature 293(2) _cell_volume 1266.9(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.344 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2202103 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.10979(3) 0.70045(11) 0.08198(2) 0.06806(19) Uani d . 1 . . S N1 0.17647(10) 0.4294(3) -0.01131(7) 0.0541(3) Uani d . 1 . . N H1B 0.1151 0.3563 -0.0159 0.065 Uiso calc R 1 . . H C1 0.10703(13) -0.0163(3) -0.10315(9) 0.0580(4) Uani d . 1 . . C H1A 0.0832 -0.0163 -0.0621 0.070 Uiso calc R 1 . . H C2 0.06561(16) -0.1910(4) -0.15596(11) 0.0677(5) Uani d . 1 . . C H2A 0.0143 -0.3097 -0.1502 0.081 Uiso calc R 1 . . H C3 0.09957(17) -0.1906(4) -0.21662(11) 0.0724(5) Uani d . 1 . . C H3A 0.0716 -0.3095 -0.2519 0.087 Uiso calc R 1 . . H C4 0.17474(17) -0.0155(5) -0.22571(11) 0.0775(6) Uani d . 1 . . C H4A 0.1970 -0.0143 -0.2674 0.093 Uiso calc R 1 . . H C5 0.21709(15) 0.1579(4) -0.17340(10) 0.0702(5) Uani d . 1 . . C H5A 0.2684 0.2757 -0.1796 0.084 Uiso calc R 1 . . H C6 0.18387(13) 0.1585(3) -0.11134(9) 0.0536(4) Uani d . 1 . . C C7 0.23561(13) 0.3456(3) -0.05654(9) 0.0575(4) Uani d . 1 . . C C8 0.20285(12) 0.6170(3) 0.04097(8) 0.0512(4) Uani d . 1 . . C C9 0.35789(13) 0.9072(3) 0.09429(8) 0.0539(4) Uani d . 1 . . C C10 0.46107(15) 0.9478(4) 0.08782(11) 0.0738(5) Uani d . 1 . . C H10A 0.4882 0.8451 0.0574 0.089 Uiso calc R 1 . . H C11 0.52398(17) 1.1378(5) 0.12570(13) 0.0849(6) Uani d . 1 . . C H11A 0.5932 1.1638 0.1206 0.102 Uiso calc R 1 . . H C12 0.48567(18) 1.2893(4) 0.17092(12) 0.0787(6) Uani d . 1 . . C H12A 0.5280 1.4195 0.1963 0.094 Uiso calc R 1 . . H C13 0.38453(18) 1.2466(4) 0.17824(12) 0.0788(6) Uani d . 1 . . C H13A 0.3587 1.3474 0.2096 0.095 Uiso calc R 1 . . H C14 0.31939(15) 1.0581(4) 0.14048(10) 0.0690(5) Uani d . 1 . . C H14A 0.2503 1.0328 0.1461 0.083 Uiso calc R 1 . . H N2 0.30135(11) 0.7114(3) 0.05072(7) 0.0583(4) Uani d . 1 . . N H2B 0.3383 0.6379 0.0252 0.070 Uiso calc R 1 . . H O1 0.32631(11) 0.4254(3) -0.05285(8) 0.0810(4) Uani d . 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0541(3) 0.1055(4) 0.0507(3) -0.0062(2) 0.0246(2) -0.0108(2) N1 0.0476(7) 0.0707(9) 0.0465(7) -0.0033(6) 0.0166(5) -0.0008(6) C1 0.0617(9) 0.0591(10) 0.0556(9) 0.0065(8) 0.0189(8) 0.0130(7) C2 0.0697(11) 0.0562(10) 0.0766(12) -0.0064(8) 0.0167(9) 0.0080(9) C3 0.0727(12) 0.0720(12) 0.0700(12) -0.0040(10) 0.0132(10) -0.0122(9) C4 0.0773(12) 0.0974(15) 0.0638(11) -0.0111(11) 0.0286(10) -0.0176(10) C5 0.0664(11) 0.0859(13) 0.0660(11) -0.0157(10) 0.0310(9) -0.0134(9) C6 0.0503(8) 0.0597(9) 0.0526(9) 0.0049(7) 0.0160(7) 0.0010(7) C7 0.0502(8) 0.0697(10) 0.0558(9) 0.0018(8) 0.0197(7) -0.0020(8) C8 0.0481(8) 0.0677(10) 0.0389(7) 0.0038(7) 0.0130(6) 0.0063(7) C9 0.0511(8) 0.0615(10) 0.0484(8) 0.0055(7) 0.0114(7) 0.0046(7) C10 0.0583(10) 0.0895(14) 0.0781(13) -0.0046(10) 0.0253(9) -0.0133(11) C11 0.0613(11) 0.0952(16) 0.0981(16) -0.0161(11) 0.0196(11) -0.0085(13) C12 0.0789(14) 0.0693(12) 0.0823(14) -0.0067(10) 0.0096(11) -0.0059(10) C13 0.0805(14) 0.0768(13) 0.0799(14) 0.0027(11) 0.0215(11) -0.0171(10) C14 0.0611(10) 0.0782(12) 0.0705(12) 0.0001(9) 0.0212(9) -0.0106(9) N2 0.0475(7) 0.0749(9) 0.0554(8) 0.0015(6) 0.0183(6) -0.0090(7) O1 0.0571(7) 0.1070(11) 0.0874(10) -0.0149(7) 0.0339(7) -0.0355(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C8 . 1.6567(15) yes N1 C7 . 1.3746(19) yes N1 C8 . 1.393(2) yes N1 H1B . 0.8600 ? C1 C2 . 1.380(3) ? C1 C6 . 1.380(2) ? C1 H1A . 0.9300 ? C2 C3 . 1.365(3) ? C2 H2A . 0.9300 ? C3 C4 . 1.371(3) ? C3 H3A . 0.9300 ? C4 C5 . 1.371(3) ? C4 H4A . 0.9300 ? C5 C6 . 1.386(2) ? C5 H5A . 0.9300 ? C6 C7 . 1.478(2) ? C7 O1 . 1.222(2) yes C8 N2 . 1.326(2) yes C9 C10 . 1.379(2) ? C9 C14 . 1.379(2) ? C9 N2 . 1.408(2) yes C10 C11 . 1.371(3) ? C10 H10A . 0.9300 ? C11 C12 . 1.366(3) ? C11 H11A . 0.9300 ? C12 C13 . 1.361(3) ? C12 H12A . 0.9300 ? C13 C14 . 1.378(3) ? C13 H13A . 0.9300 ? C14 H14A . 0.9300 ? N2 H2B . 0.8600 ?