#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006228.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_2006228 loop_ _publ_author_name 'Ruiwu, Tao ' 'Barnes*, Charles L. ' 'Cox*, Osvaldo ' 'Hern\`andez, Wigberto J. ' 'Cardona, Damaris ' 'Huang*, Songping D. ' _publ_section_title ; 1-(1,3-Benzothiazol-2-yl)-2-(2-bromo-5-nitrophenyl)ethanone ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 801 _journal_page_last 803 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C15 H9 Br N2 O3 S ' _chemical_formula_sum 'C15 H9 Br N2 O3 S' _chemical_formula_weight 377.21 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall ? _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.956(9) _cell_angle_beta 97.030(10) _cell_angle_gamma 99.326(9) _cell_formula_units_Z 2 _cell_length_a 5.6211(9) _cell_length_b 7.3560(10) _cell_length_c 18.144(3) _cell_measurement_temperature 295.2 _cell_volume 722.9(2) _diffrn_ambient_temperature 295.2 _exptl_crystal_density_diffrn 1.733 _refine_ls_R_factor_obs .0317 _refine_ls_wR_factor_obs .0375 _[local]_cod_chemical_formula_sum_orig 'C15 H9 Br N2 O3 S ' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 31 time. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2006228 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' 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 Br .0775(3) .0719(3) .0714(3) .0355(2) -.0001(2) .0210(2) S .0295(4) .0397(4) .0439(4) .0007(3) .0059(3) .0082(3) O(1) .0350(10) .0720(10) .0490(10) -.0040(10) -.0017(10) .0000(10) O(2) .156(3) .103(2) .075(2) .083(2) -.017(2) .001(2) O(3) .133(3) .111(2) .080(2) .064(2) -.004(2) -.036(2) N(1) .0310(10) .0300(10) .0380(10) .0068(9) .0062(10) .0051(9) N(2) .078(2) .058(2) .063(2) .022(2) .003(2) -.012(2) C(1) .0300(10) .0300(10) .039(2) .0080(10) .0060(10) .0070(10) C(2) .0330(10) .0270(10) .038(2) .0080(10) .0040(10) .0060(10) C(3) .045(2) .0390(10) .045(2) .0100(10) .0150(10) .0150(10) C(4) .058(2) .0400(10) .035(2) .0110(10) .0100(10) .0090(10) C(5) .046(2) .0400(10) .037(2) .0040(10) -.0020(10) .0050(10) C(6) .0340(10) .0350(10) .041(2) .0040(10) .0060(10) .0090(10) C(7) .0320(10) .0270(10) .0340(10) .0090(10) .0050(10) .0060(10) C(8) .036(2) .0360(10) .041(2) .0090(10) .0030(10) .0030(10) C(9) .040(2) .0390(10) .039(2) .0010(10) .0030(10) .0010(10) C(10) .0380(10) .0400(10) .0330(10) .0030(10) .0060(10) .0070(10) C(11) .052(2) .056(2) .041(2) .0160(10) .0030(10) .0140(10) C(12) .072(2) .083(2) .036(2) .026(2) -.012(2) .006(2) C(13) .078(2) .069(2) .038(2) .019(2) -.004(2) -.010(2) C(14) .052(2) .045(2) .042(2) .0120(10) .0030(10) .0010(10) C(15) .039(2) .044(2) .0310(10) .0040(10) .0010(10) .0080(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Br .17635(7) .28045(5) .14050(2) .07120(10) Uani ? ? S .20720(10) .13573(9) .46060(4) .0382(2) Uani ? ? O(1) .1637(4) .0703(3) .29710(10) .0555(6) Uani ? ? O(2) .8601(7) -.3796(4) .1843(2) .1090(10) Uani ? ? O(3) .7684(6) -.4364(5) .0652(2) .1110(10) Uani ? ? N(1) .6396(4) .2963(3) .44370(10) .0325(6) Uani ? ? N(2) .7583(6) -.3491(4) .1260(2) .0684(10) Uani ? ? C(1) .4300(4) .2064(3) .40710(10) .0326(7) Uani ? ? C(2) .4153(5) .2323(3) .54110(10) .0326(7) Uani ? ? C(3) .3873(5) .2355(4) .6163(2) .0413(8) Uani ? ? C(4) .5844(6) .3208(4) .6702(2) .0435(8) Uani ? ? C(5) .8047(5) .4022(4) .6505(2) .0425(8) Uani ? ? C(6) .8325(5) .4008(3) .57670(10) .0364(7) Uani ? ? C(7) .6365(5) .3130(3) .52040(10) .0308(7) Uani ? ? C(8) .3663(5) .1547(4) .3240(2) .0381(7) Uani ? ? C(9) .5599(5) .2081(4) .2763(2) .0410(8) Uani ? ? C(10) .5218(5) .0750(4) .20190(10) .0371(7) Uani ? ? C(11) .3563(6) .0841(4) .1394(2) .0486(9) Uani ? ? C(12) .3205(7) -.0481(5) .0740(2) .0650(10) Uani ? ? C(13) .4490(7) -.1914(5) .0687(2) .0640(10) Uani ? ? C(14) .6147(6) -.1983(4) .1297(2) .0472(9) Uani ? ? C(15) .6522(5) -.0689(4) .19550(10) .0387(8) Uani ? ? H(1) .2377 .1809 .6300 .0496 Uani ? ? H(2) .5704 .3243 .7221 .0522 Uani ? ? H(3) .9374 .4596 .6891 .0510 Uani ? ? H(4) .9820 .4583 .5637 .0437 Uani ? ? H(5) .5543 .3309 .2667 .0492 Uani ? ? H(6) .7154 .2061 .3031 .0492 Uani ? ? H(7) .2055 -.0393 .0323 .0778 Uani ? ? H(8) .4240 -.2833 .0241 .0771 Uani ? ? H(9) .7684 -.0788 .2367 .0465 Uani ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br C(11) ? ? 1.892(3) yes S C(1) ? ? 1.740(3) yes S C(2) ? ? 1.730(3) yes O(1) C(8) ? ? 1.209(3) yes O(2) N(2) ? ? 1.210(4) yes O(3) N(2) ? ? 1.200(4) yes N(1) C(1) ? ? 1.298(3) yes N(1) C(7) ? ? 1.381(3) yes N(2) C(14) ? ? 1.472(4) yes C(1) C(8) ? ? 1.479(4) yes C(2) C(3) ? ? 1.390(4) no C(2) C(7) ? ? 1.408(4) no C(3) C(4) ? ? 1.378(4) no C(4) C(5) ? ? 1.399(4) no C(5) C(6) ? ? 1.366(4) no C(6) C(7) ? ? 1.401(4) no C(8) C(9) ? ? 1.513(4) yes C(9) C(10) ? ? 1.508(4) yes C(10) C(11) ? ? 1.393(4) no C(10) C(15) ? ? 1.380(4) no C(11) C(12) ? ? 1.383(4) no C(12) C(13) ? ? 1.368(5) no C(13) C(14) ? ? 1.370(4) no C(14) C(15) ? ? 1.376(4) no C(3) H(1) ? ? .951 no C(4) H(2) ? ? .951 no C(5) H(3) ? ? .951 no C(6) H(4) ? ? .951 no C(9) H(5) ? ? .951 no C(9) H(6) ? ? .951 no C(12) H(7) ? ? .951 no C(13) H(8) ? ? .951 no C(15) H(9) ? ? .951 no