#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008293.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_2008293 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 445 _journal_page_last 446 _publ_section_title ; NN'bis(2-methoxyethyl)pyromellitimide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Bernadette Suchod' 'Jean-Pierre Curtet' 'David Djurado' 'Michel Armand' _chemical_name_common 'N N'-bis(2-methoxyethyl)pyromellitimide' _chemical_formula_sum 'C16 H16 N2 O6' _[local]_cod_chemical_formula_sum_orig C16H16N2O6 _chemical_formula_weight 332.3 _chemical_melting_point 448K _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 7.8620(8) _cell_length_b 19.526(2) _cell_length_c 10.4690(10) _cell_angle_alpha 90.000(9) _cell_angle_beta 105.150(10) _cell_angle_gamma 90.000(9) _cell_volume 1551.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.423 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .044 _refine_ls_wR_factor_obs .036 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom C11 .6898(2) .67810(8) .9008(2) .0374(8) Uani yes ? C12 .7837(2) .61876(8) .9460(2) .0369(8) Uani yes ? C21 .4934(2) .65196(8) 1.0257(2) .0382(8) Uani yes ? C22 .5865(2) .59240(8) 1.0697(2) .0365(7) Uani yes ? C14 .9341(2) .61461(9) .8837(2) .0406(8) Uani yes ? O22 .5292(2) .50049(7) 1.20890(10) .0538(7) Uani yes ? C13 .7787(2) .71301(9) .8094(2) .0415(8) Uani yes ? O21 .2315(2) .69927(7) 1.07570(10) .0595(8) Uani yes ? N20 .3550(2) .59704(8) 1.16550(10) .0437(7) Uani yes ? C24 .4952(2) .55560(9) 1.1569(2) .0413(8) Uani yes ? N10 .9203(2) .67171(7) .80360(10) .0428(7) Uani yes ? O12 1.0462(2) .57118(7) .89840(10) .0535(7) Uani yes ? C23 .3429(2) .65556(9) 1.0881(2) .0435(9) Uani yes ? O11 .7405(2) .76644(7) .75130(10) .0552(7) Uani yes ? C1 .5405(2) .69696(9) .9390(2) .0405(8) Uani yes ? C2 .7363(2) .57388(9) 1.0324(2) .0393(8) Uani yes ? O23 .3540(2) .63791(7) 1.43500(10) .0634(8) Uani yes ? O13 .9319(2) .60122(7) .56150(10) .0643(8) Uani yes ? C15 1.0411(3) .68680(10) .7222(2) .0510(10) Uani yes ? C25 .2255(3) .57800(10) 1.2369(2) .0530(10) Uani yes ? C26 .3013(3) .57320(10) 1.3830(2) .0560(10) Uani yes ? C16 .9605(3) .67190(10) .5789(2) .0530(10) Uani yes ? C17 .8382(4) .5848(2) .4308(2) .073(2) Uani yes ? C27 .4309(4) .6357(2) 1.5737(2) .072(2) Uani yes ? H11 .478(2) .7378(9) .910(2) .041(5) Uiso no C1 H21 .800(2) .5342(9) 1.063(2) .038(5) Uiso no C2 H151 1.150(3) .6580(10) .759(2) .061(6) Uiso no C15 H152 1.067(3) .7360(10) .735(2) .071(7) Uiso no C15 H251 .175(3) .5340(10) 1.200(2) .070(7) Uiso no C26 H252 .136(3) .6150(10) 1.219(2) .069(7) Uiso no C25 H161 .839(3) .6930(10) .546(2) .060(6) Uiso no C16 H162 1.046(3) .6890(10) .531(2) .069(6) Uiso no C16 H261 .413(3) .5410(10) 1.413(2) .073(7) Uiso no C26 H262 .209(3) .5540(10) 1.423(2) .066(6) Uiso no C26 H171 .718(3) .6060(10) .414(2) .081(8) Uiso no C17 H172 .840(3) .5350(10) .426(3) .100(10) Uiso no C17 H173 .898(3) .6020(10) .364(2) .086(8) Uiso no C17 H271 .351(3) .6080(10) 1.622(2) .083(8) Uiso no C27 H272 .441(4) .685(2) 1.611(3) .120(10) Uiso no 27 H273 .540(4) .6110(10) 1.589(2) .095(9) Uiso no C27 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 C11 .0420(9) .0351(8) .0315(8) .0028(7) .0030(7) -.0021(7) C12 .0388(9) .0346(8) .0342(8) .0023(7) .0040(7) -.0040(7) C21 .0390(9) .0377(9) .0348(9) .0036(7) .0042(7) -.0078(7) C22 .0399(9) .0333(8) .0332(8) -.0005(7) .0043(7) -.0044(7) C14 .0399(9) .0390(9) .0403(9) .0016(8) .0059(7) -.0026(7) O22 .0613(9) .0421(7) .0576(8) -.0006(6) .0147(7) .0061(6) C13 .0460(10) .0394(9) .0339(8) .0004(8) .0019(7) -.0007(7) O21 .0556(9) .0549(8) .0710(10) .0172(7) .0226(7) -.0007(7) N20 .0425(8) .0476(9) .0414(8) -.0003(7) .0116(7) -.0029(7) C24 .0420(10) .0402(9) .0376(9) -.0037(8) .0039(8) -.0057(7) N10 .0433(8) .0442(8) .0408(8) .0018(7) .0109(7) .0034(7) O12 .0482(8) .0495(8) .0655(9) .0134(6) .0197(7) .0062(7) C23 .0430(10) .0450(10) .0405(9) .0021(8) .0067(8) -.0082(8) O11 .0689(9) .0445(7) .0503(8) .0078(7) .0123(7) .0114(6) C1 .0460(10) .0347(9) .0371(9) .0090(8) .0041(8) -.0013(7) C2 .0399(9) .0329(9) .0412(9) .0053(7) .0036(7) -.0016(7) O23 .0900(10) .0544(9) .0458(8) -.0078(8) .0175(7) .0025(7) O13 .0780(10) .0594(9) .0500(8) -.0111(8) .0070(7) .0033(7) C15 .0490(10) .0560(10) .0510(10) -.0070(10) .0157(9) .0030(10) C25 .0470(10) .0590(10) .0570(10) -.0100(10) .0170(10) -.0070(10) C26 .0620(10) .0540(10) .0570(10) -.0080(10) .0250(10) .0040(10) C16 .0580(10) .0550(10) .0480(10) -.0030(10) .0180(10) .0065(9) C17 .076(2) .086(2) .0520(10) -.013(2) .0100(10) -.0080(10) C27 .089(2) .080(2) .0460(10) .002(2) .0130(10) .0020(10) 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 C11 C12 . . 1.389(2) no C11 C13 . . 1.490(3) no C11 C1 . . 1.384(3) no C12 C14 . . 1.494(3) no C12 C2 . . 1.379(3) no C21 C22 . . 1.387(2) no C21 C23 . . 1.496(3) no C21 C1 . . 1.382(3) no C22 C24 . . 1.485(3) no C22 C2 . . 1.382(3) no C14 N10 . . 1.382(2) yes C14 O12 . . 1.204(2) yes O22 C24 . . 1.204(2) yes C13 N10 . . 1.389(2) yes C13 O11 . . 1.205(2) yes O21 C23 . . 1.205(2) yes N20 C24 . . 1.390(2) yes N20 C23 . . 1.390(2) yes N20 C25 . . 1.460(3) yes N10 C15 . . 1.462(3) yes C1 H11 . . .94(2) no C2 H21 . . .93(2) no O23 C26 . . 1.396(3) yes O23 C27 . . 1.421(3) yes O13 C16 . . 1.403(3) yes O13 C17 . . 1.411(3) yes C15 C16 . . 1.497(3) no C15 H151 . . 1.01(2) no C15 H152 . . .98(2) no C25 C26 . . 1.493(3) no C25 H251 . . .99(2) no C25 H252 . . .99(2) no C26 H261 . . 1.06(2) no C26 H262 . . 1.00(2) no C16 H161 . . 1.01(2) no C16 H162 . . 1.00(2) no C17 H171 . . 1.00(3) no C17 H172 . . .98(3) no C17 H173 . . 1.00(3) no C27 H271 . . 1.06(3) no C27 H272 . . 1.04(3) no C27 H273 . . .96(3) no