#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010592.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_2010592 loop_ _publ_author_name 'Jene, Paul G.' 'Ibers, James A.' _publ_section_title ; Model porphyrin precursors: 1,2,4,5-tetrakis(cyanomethyl)benzene, methyl 3,4,5-triacetoxybenzoate and 2-(N-phthalimidomethyl)benzoic acid ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 246 _journal_page_last 249 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C16 H11 N O4' _chemical_formula_weight 281.26 _chemical_melting_point 262.0-264.0 _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 96.722(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.1250(10) _cell_length_b 13.7200(10) _cell_length_c 7.7247(8) _cell_measurement_temperature 153(2) _cell_volume 1276.2(2) _diffrn_ambient_temperature 153(2) _exptl_crystal_density_diffrn 1.464 _[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 2010592 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 N1 .33447(10) .89546(9) .04519(16) .0298(3) Uani d . 1 . . N O1 .36585(9) .72978(8) .03783(15) .0426(3) Uani d . 1 . . O O2 .35012(8) 1.06013(8) .10732(15) .0379(3) Uani d . 1 . . O O3 .09375(9) .95383(8) -.35903(14) .0379(3) Uani d . 1 . . O O4 -.08878(9) .93331(9) -.36400(16) .0411(3) Uani d . 1 . . O H4B -.0886(17) .9689(17) -.470(3) .089(8) Uiso d . 1 . . H C1 .48849(11) .94178(12) .22925(19) .0303(4) Uani d . 1 . . C C2 .56875(12) .99243(13) .3340(2) .0363(4) Uani d . 1 . . C H2A .5649 1.0612 .3466 .044 Uiso calc R 1 . . H C3 .65545(13) .93882(15) .4204(2) .0435(5) Uani d . 1 . . C H3A .7119 .9712 .4946 .052 Uiso calc R 1 . . H C4 .66073(13) .83854(15) .3998(2) .0459(5) Uani d . 1 . . C H4A .7210 .8036 .4603 .055 Uiso calc R 1 . . H C5 .58008(13) .78766(13) .2928(2) .0404(4) Uani d . 1 . . C H5A .5842 .7190 .2783 .049 Uiso calc R 1 . . H C6 .49380(12) .84173(12) .2085(2) .0318(4) Uani d . 1 . . C C7 .39433(13) .81023(12) .0895(2) .0324(4) Uani d . 1 . . C C8 .38611(12) .97760(11) .1248(2) .0294(4) Uani d . 1 . . C C9 .23565(12) .90143(11) -.0805(2) .0308(4) Uani d . 1 . . C H9A .2431 .8546 -.1759 .037 Uiso calc R 1 . . H H9B .2313 .9676 -.1319 .037 Uiso calc R 1 . . H C10 .12754(12) .88038(10) -.0048(2) .0280(4) Uani d . 1 . . C C11 .12953(13) .84994(11) .1677(2) .0335(4) Uani d . 1 . . C H11A .1989 .8423 .2373 .040 Uiso calc R 1 . . H C12 .03246(13) .83054(11) .2396(2) .0364(4) Uani d . 1 . . C H12A .0357 .8109 .3581 .044 Uiso calc R 1 . . H C13 -.06892(13) .83963(11) .1396(2) .0382(4) Uani d . 1 . . C H13A -.1354 .8250 .1883 .046 Uiso calc R 1 . . H C14 -.07375(13) .87000(11) -.0313(2) .0347(4) Uani d . 1 . . C H14A -.1437 .8768 -.0996 .042 Uiso calc R 1 . . H C15 .02401(12) .89096(10) -.1047(2) .0287(4) Uani d . 1 . . C C16 .01405(13) .92803(11) -.2857(2) .0312(4) Uani d . 1 . . C 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 N1 .0267(7) .0273(7) .0341(8) .0004(5) -.0016(6) .0020(6) O1 .0419(7) .0307(7) .0547(8) .0014(5) .0029(6) -.0026(6) O2 .0366(7) .0296(7) .0460(7) .0010(5) -.0007(5) -.0008(5) O3 .0290(6) .0499(8) .0340(7) .0018(5) .0007(5) .0038(5) O4 .0280(6) .0490(8) .0440(8) -.0021(5) -.0058(5) .0071(6) C1 .0243(8) .0398(10) .0272(8) .0010(7) .0044(6) .0034(7) C2 .0275(9) .0479(11) .0336(9) -.0039(7) .0043(7) -.0020(8) C3 .0274(9) .0706(14) .0323(10) -.0020(8) .0019(7) .0002(9) C4 .0269(9) .0720(14) .0384(11) .0109(8) .0020(8) .0151(10) C5 .0332(9) .0469(11) .0423(10) .0091(8) .0091(8) .0115(8) C6 .0263(9) .0392(10) .0306(9) .0026(7) .0063(7) .0070(7) C7 .0325(9) .0307(10) .0348(10) .0033(7) .0078(7) .0039(7) C8 .0276(8) .0323(9) .0287(9) -.0020(7) .0046(7) .0010(7) C9 .0279(9) .0318(9) .0313(9) -.0011(6) -.0019(7) .0012(7) C10 .0303(8) .0202(8) .0333(9) -.0005(6) .0029(7) -.0028(6) C11 .0365(9) .0283(9) .0352(10) .0004(7) .0014(7) -.0013(7) C12 .0458(10) .0276(9) .0370(10) -.0019(7) .0099(8) .0004(7) C13 .0375(10) .0310(9) .0483(11) -.0036(7) .0138(8) -.0006(8) C14 .0300(9) .0287(9) .0450(11) .0004(7) .0027(7) -.0037(7) C15 .0285(8) .0218(8) .0354(9) -.0003(6) .0015(7) -.0039(7) C16 .0282(9) .0279(9) .0364(9) .0015(7) -.0013(7) -.0037(7) 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 O1 C7 . 1.2101(18) yes O2 C8 . 1.2153(17) yes O3 C16 . 1.2279(17) yes O3 O4 3_574 2.6361(16) ? O4 C16 . 1.3224(17) yes O4 H4B . .95(2) ? C1 C2 . 1.379(2) ? C2 C3 . 1.388(2) ? C2 H2A . .9500 ? C3 C4 . 1.387(3) ? C3 H3A . .9500 ? C4 C5 . 1.392(2) ? C4 H4A . .9500 ? C5 C6 . 1.382(2) ? C5 H5A . .9500 ? C9 C10 . 1.524(2) yes N1 C9 . 1.4536(18) yes N1 C7 . 1.3976(19) yes C6 C7 . 1.492(2) yes C1 C6 . 1.384(2) yes C1 C8 . 1.4829(19) yes N1 C8 . 1.3965(19) yes C9 H9A . .9900 ? C9 H9B . .9900 ? C10 C11 . 1.394(2) ? C10 C15 . 1.402(2) ? C11 C12 . 1.385(2) ? C11 H11A . .9500 ? C12 C13 . 1.379(2) ? C12 H12A . .9500 ? C13 C14 . 1.379(2) ? C13 H13A . .9500 ? C14 C15 . 1.402(2) ? C14 H14A . .9500 ? C15 C16 . 1.480(2) ?