#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2009647.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_2009647 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1994 _journal_volume 50 _journal_page_first 592 _journal_page_last 594 _publ_section_title ; 3-Fluorophentl benzoate ; loop_ _publ_author_name 'Shibakami, M.' 'Tamura, M.' 'Arimura, T.' 'Kurosawa, S.' 'Sekiya, A.' _chemical_formula_moiety 'C13 H9 F1 O2' _chemical_formula_sum 'C13 H9 F O2' _[local]_cod_chemical_formula_sum_orig 'C13 H9 F1 O2' _chemical_formula_weight 216.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _cell_length_a 7.827(2) _cell_length_b 23.364(2) _cell_length_c 5.843(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1068.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.344 _refine_ls_R_factor_obs 0.043 _refine_ls_wR_factor_obs 0.047 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F(1) .3053(4) .10010(10) .1499(6) O(1) .6272(4) -.11510(10) -.1710(6) O(2) .4388(4) -.10460(10) .1175(5) C(1) .5058(6) -.0233(2) -.1015(8) C(2) .5756(6) .0005(2) -.2933(9) C(3) .5520(7) .0583(2) -.3348(10) C(4) .4627(7) .0925(2) -.1931(10) C(5) .3966(7) .0674(2) -.0019(10) C(6) .4131(6) .0102(2) .0554(8) C(7) .5337(6) -.0856(2) -.0608(8) C(8) .4402(6) -.1643(2) .1646(8) C(9) .3537(7) -.2004(2) .0187(9) C(10) .3460(7) -.2577(2) .0772(10) C(11) .4224(7) -.2780(2) .2692(9) C(12) .5088(7) -.2409(2) .4053(8) C(13) .5192(6) -.1831(2) .3539(9) H(1) .6460 -.0238 -.4031 H(2) .6029 .0757 -.4796 H(3) .4457 .1350 -.2261 H(4) .3626 -.0066 .2023 H(5) .2961 -.1853 -.1282 H(6) .2818 -.2856 -.0270 H(7) .4145 -.3203 .3109 H(8) .5680 -.2559 .5480 H(9) .5829 -.1557 .4579 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag F(1) C(5) 1.371(5) yes O(1) C(7) 1.194(5) yes O(2) C(7) 1.354(5) yes O(2) C(8) 1.422(5) yes C(1) C(2) 1.366(6) yes C(1) C(6) 1.407(6) yes C(1) C(7) 1.491(6) yes C(2) C(3) 1.385(6) yes C(3) C(4) 1.345(6) yes C(4) C(5) 1.365(7) yes C(5) C(6) 1.383(6) yes C(8) C(9) 1.377(6) yes C(8) C(13) 1.340(6) yes C(9) C(10) 1.382(6) yes C(10) C(11) 1.357(7) yes C(11) C(12) 1.358(7) yes C(12) C(13) 1.386(6) yes _cod_database_code 2009647