#------------------------------------------------------------------------------ #$Date: 2015-10-02 15:43:25 +0300 (Fri, 02 Oct 2015) $ #$Revision: 310 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000413.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_20000413 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 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000000 _cell_angle_beta 96.113516 _cell_angle_gamma 90.000000 _cell_formula_units_Z 16 _cell_length_a 29.362031 _cell_length_b 8.513643 _cell_length_c 12.052220 _cell_volume 2995.654 _cod_data_source_file b909819d.cif _cod_data_source_block 188 _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 ; _cod_cif_authors_sg_H-M 'C 2/c' _tcod_database_code 20000413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.432316 0.697631 0.220349 C1_0 C 0.409580 0.590416 0.282951 C2_0 C 0.449651 0.647091 0.122911 N3_0 N 0.437780 0.858028 0.252773 C4_0 C 0.404710 0.434848 0.249137 H5_0 H 0.395261 0.627936 0.357853 C6_0 C 0.444790 0.491477 0.088314 H7_0 H 0.468346 0.728512 0.075027 C8_0 C 0.447956 0.911995 0.358056 H9_0 H 0.435262 0.940611 0.191452 C10_0 C 0.422541 0.383797 0.152061 H11_0 H 0.386086 0.352991 0.296933 H12_0 H 0.458384 0.452938 0.012282 C13_0 C 0.452014 1.086454 0.372408 O14_0 O 0.454370 0.820469 0.439852 O15_0 O 0.417033 0.229049 0.122624 H16_0 H 0.423183 1.127585 0.415823 H17_0 H 0.483711 1.112877 0.425821 H18_0 H 0.451332 1.149432 0.293280 H19_0 H 0.431651 0.207396 0.052472 H9_1 H 0.312907 0.707580 0.107521 N3_1 N 0.312648 0.682144 0.024288 C0_1 C 0.315914 0.813492 -0.046320 C8_1 C 0.308269 0.528968 -0.005159 C1_1 C 0.297379 0.815460 -0.158474 C2_1 C 0.335764 0.950972 0.000858 C13_1 C 0.299771 0.417975 0.087565 O14_1 O 0.310272 0.482864 -0.103462 C4_1 C 0.296923 0.953592 -0.220381 H5_1 H 0.281700 0.710309 -0.195973 C6_1 C 0.335552 1.088649 -0.061301 H7_1 H 0.350820 0.951309 0.087499 H16_1 H 0.298274 0.477286 0.167463 H17_1 H 0.326673 0.328592 0.097590 H18_1 H 0.267058 0.357912 0.064597 C10_1 C 0.314855 1.092518 -0.171429 H11_1 H 0.280537 0.955684 -0.305747 H12_1 H 0.351284 1.193913 -0.023564 O15_1 O 0.310902 1.229671 -0.231025 H19_1 H 0.312715 1.321256 -0.177845 _dft_lattice_energy -12531.5387736