#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011545.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_2011545 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e511 _journal_page_last e511 _publ_section_title ; Benzene-1,2,4,5-tetracarboxylic acid--trans-cinnamamide (1/2) ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Hosomi, Hiroyuki' 'Ohba, Shigeru' 'Ito, Yoshikatsu' _chemical_formula_moiety 'C10 H6 O8, 2C9 H9 N O' _chemical_formula_sum 'C28 H24 N2 O10' _[local]_cod_chemical_formula_sum_orig 'C28 H24 N2 O10 ' _chemical_formula_weight 548.51 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 7.163(2) _cell_length_b 39.861(9) _cell_length_c 10.053(3) _cell_angle_alpha 90 _cell_angle_beta 107.40(2) _cell_angle_gamma 90 _cell_volume 2739.1(14) _cell_formula_units_Z 4 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.330 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 O1 .5735(4) .33059(5) .5127(2) .0511(7) Uani d . 1.00 . . O O2 .3497(4) .31515(5) .3144(2) .0487(7) Uani d . 1.00 . . O O3 .6009(6) .46199(6) .5189(3) .0920(10) Uani d . 1.00 . . O O4 .3745(5) .48197(6) .3385(3) .0970(10) Uani d . 1.00 . . O O5 .3719(3) .25414(5) .3828(2) .0460(6) Uani d . 1.00 . . O N6 .5890(5) .26039(7) .5949(3) .0505(8) Uani d . 1.00 . . N C7 .4789(5) .33585(7) .3927(3) .0370(7) Uani d . 1.00 . . C C8 .4940(5) .36777(6) .3181(3) .0367(8) Uani d . 1.00 . . C C9 .4951(5) .39797(7) .3875(3) .0440(8) Uani d . 1.00 . . C C10 .4990(5) .42825(7) .3193(3) .0451(9) Uani d . 1.00 . . C C11 .4942(6) .45973(8) .3981(3) .0540(10) Uani d . 1.00 . . C C12 .4787(5) .24130(7) .4933(3) .0413(8) Uani d . 1.00 . . C C13 .4868(5) .20497(8) .5149(3) .0459(9) Uani d . 1.00 . . C C14 .3884(6) .18350(8) .4205(3) .0477(9) Uani d . 1.00 . . C C15 .3859(5) .14689(8) .4306(3) .0483(9) Uani d . 1.00 . . C C16 .2855(7) .12791(9) .3169(4) .0720(10) Uani d . 1.00 . . C C17 .2863(9) .09340(10) .3212(5) .089(2) Uani d . 1.00 . . C C18 .3872(7) .07680(10) .4409(5) .0740(10) Uani d . 1.00 . . C C19 .4841(7) .09530(10) .5556(5) .0760(10) Uani d . 1.00 . . C C20 .4855(6) .12981(9) .5519(4) .0620(10) Uani d . 1.00 . . C H2 .358(6) .2927(5) .354(4) .0935(2) Uiso d . 1.00 . . H H3 .550(13) .480(2) .565(9) .1203(5) Uiso d P .50 . A H H4 .354(10) .5023(10) .387(6) .0599(3) Uiso d P .50 . B H H6A .596(6) .2825(3) .590(4) .0819(2) Uiso d . 1.00 . . H H6B .664(4) .2515(8) .671(2) .06310(10) Uiso d . 1.00 . . H H9 .479(5) .3980(7) .482(3) .04930(10) Uiso d . 1.00 . . H H13 .572(6) .1964(9) .605(4) .0802(2) Uiso d . 1.00 . . H H14 .305(5) .1911(8) .331(3) .05760(10) Uiso d . 1.00 . . H H16 .215(7) .1390(10) .237(5) .1044(2) Uiso d . 1.00 . . H H17 .225(7) .0810(10) .247(5) .1058(2) Uiso d . 1.00 . . H H18 .394(5) .0502(10) .440(3) .07350(10) Uiso d . 1.00 . . H H19 .551(7) .0840(10) .636(5) .1208(2) Uiso d . 1.00 . . H H20 .570(7) .1420(10) .632(5) .1126(2) Uiso d . 1.00 . . H 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 O1 .079(2) .0340(10) .0280(10) -.0090(10) -.0030(10) .0025(9) O2 .066(2) .0300(10) .0370(10) -.0080(10) -.0030(10) .0057(9) O3 .139(3) .050(2) .060(2) .028(2) -.014(2) -.0210(10) O4 .157(3) .046(2) .062(2) .043(2) -.008(2) -.0160(10) O5 .0590(10) .0330(10) .0340(10) -.0050(10) -.0050(10) .0071(9) N6 .060(2) .042(2) .036(2) -.007(2) -.0080(10) .0050(10) C7 .053(2) .0240(10) .033(2) .0000(10) .011(2) .0010(10) C8 .051(2) .0250(10) .0310(10) .0030(10) .0080(10) -.0010(10) C9 .067(2) .031(2) .032(2) .002(2) .013(2) -.0030(10) C10 .068(3) .026(2) .040(2) .003(2) .015(2) -.0040(10) C11 .089(3) .028(2) .043(2) .005(2) .016(2) .0000(10) C12 .042(2) .043(2) .037(2) -.001(2) .0080(10) .0060(10) C13 .050(2) .039(2) .040(2) -.004(2) .001(2) .0090(10) C14 .056(2) .040(2) .041(2) .003(2) .006(2) .0140(10) C15 .054(2) .038(2) .050(2) .004(2) .010(2) .0060(10) C16 .099(4) .046(2) .053(2) -.002(2) -.004(2) .001(2) C17 .128(5) .050(3) .073(3) -.011(3) .008(3) -.012(2) C18 .087(3) .038(2) .096(3) .002(2) .026(3) .006(2) C19 .079(3) .050(3) .084(3) .003(2) .003(3) .025(2) C20 .062(3) .044(2) .064(2) .000(2) -.008(2) .010(2) 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 O1 C7 . . 1.212(3) yes O2 C7 . . 1.312(3) yes O2 H2 . . .98(2) no O3 C11 . . 1.231(4) yes O3 H3 . . .98(8) no O4 C11 . . 1.254(4) yes O4 H4 . . .98(5) no O5 C12 . . 1.254(3) yes N6 C12 . . 1.328(4) yes N6 H6A . . .880(10) no N6 H6B . . .87(2) no C7 C8 . . 1.498(4) no C8 C8 . 2_655 1.396(6) no C8 C9 . . 1.391(4) no C9 C10 . . 1.393(4) no C9 H9 . . .99(3) no C10 C10 . 2_655 1.397(6) no C10 C11 . . 1.490(4) no C12 C13 . . 1.463(4) yes C13 C14 . . 1.315(4) yes C13 H13 . . .99(3) no C14 C15 . . 1.463(4) no C14 H14 . . .97(3) no C15 C16 . . 1.380(5) no C15 C20 . . 1.393(5) no C16 C17 . . 1.377(5) no C16 H16 . . .93(4) no C17 C18 . . 1.373(6) no C17 H17 . . .88(4) no C18 C19 . . 1.370(6) no C18 H18 . . 1.06(4) no C19 C20 . . 1.375(5) no C19 H19 . . .93(4) no C20 H20 . . .99(4) no _cod_database_code 2011545