#------------------------------------------------------------------------------ #$Date: 2015-09-30 10:43:59 +0300 (Wed, 30 Sep 2015) $ #$Revision: 304 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000414.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_20000414 loop_ _publ_author_name 'Neumann, Marcus Aurelius' 'Perrin, Marc-Antoine' _publ_section_title ; Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol? ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 2475 _journal_paper_doi 10.1039/b909819d _journal_volume 11 _journal_year 2009 _chemical_formula_sum 'C8 H9 N O2' _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_formula_units_Z 16 _cell_length_a 28.322767 _cell_length_b 8.624381 _cell_length_c 12.224426 _cell_volume 2986.016 _cod_data_source_file b909819d.cif _cod_data_source_block 189 _cod_depositor_comments ; Manually setting "C8 H9 N O2" as summary chemical formula, guessing the Z value, since both values are not given in original files. Andrius Merkys 2015-09-30 ; _tcod_database_code 20000414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.567084 0.822221 0.245224 C1_0 C 0.583003 0.961046 0.198521 C2_0 C 0.552189 0.822775 0.354506 N3_0 N 0.564288 0.691303 0.176087 C4_0 C 0.581714 1.098814 0.257277 H5_0 H 0.596496 0.960271 0.115157 C6_0 C 0.550688 0.961164 0.413144 H7_0 H 0.540748 0.715650 0.392510 C8_0 C 0.559862 0.539618 0.202831 H9_0 H 0.565353 0.715572 0.094200 C10_0 C 0.563917 1.101201 0.364206 H11_0 H 0.594140 1.205717 0.220054 H12_0 H 0.537765 0.961146 0.496915 C13_0 C 0.554343 0.431496 0.106853 O14_0 O 0.560511 0.492522 0.299997 O15_0 O 0.559167 1.236908 0.421558 H16_0 H 0.527880 0.343284 0.126315 H17_0 H 0.543995 0.492505 0.032155 H18_0 H 0.588093 0.373501 0.090134 H19_0 H 0.561201 1.327666 0.369837 H7_1 H 0.648499 0.624531 0.370437 C2_1 C 0.663632 0.588492 0.447871 C0_1 C 0.685739 0.696894 0.516138 C6_1 C 0.660042 0.434535 0.479964 C1_1 C 0.702656 0.649220 0.618163 N3_1 N 0.690586 0.854426 0.484548 C10_1 C 0.677540 0.385695 0.581595 H12_1 H 0.642321 0.351269 0.427451 C4_1 C 0.698252 0.495438 0.651405 H5_1 H 0.720144 0.731668 0.672016 C8_1 C 0.699916 0.906463 0.382141 H9_1 H 0.690017 0.936138 0.544468 O15_1 O 0.673128 0.233044 0.608154 H11_1 H 0.710955 0.460343 0.731554 C13_1 C 0.702181 1.078855 0.368770 O14_1 O 0.706457 0.815212 0.303836 H19_1 H 0.686181 0.211194 0.683053 H16_1 H 0.676264 1.113230 0.306673 H17_1 H 0.737296 1.113183 0.339906 H18_1 H 0.694743 1.140332 0.444952