#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014392.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_2014392 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first o26 _journal_page_last o29 _publ_section_title ; Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120K ; _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _[local]_cod_cif_authors_sg_H-M 'P 42/n' loop_ _publ_author_name 'Vasconcelos, Thatyana R. A.' 'de Souza, Marcus V. N.' 'Wardell, Solange M. S. V.' 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _chemical_formula_moiety 'C14 H10 N2 O6' _chemical_formula_sum 'C14 H10 N2 O6' _chemical_formula_iupac 'C14 H10 N2 O6' _chemical_formula_weight 302.24 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x+1/2, z+1/2' '-x+1/2, -y+1/2, z' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'y, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z' '-y+1/2, x, -z+1/2' _cell_length_a 20.8531(5) _cell_length_b 20.8531(5) _cell_length_c 6.0377(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2625.50(12) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.529 _diffrn_ambient_temperature 120(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 O1 0.49125(5) 0.44104(6) 0.1932(2) 0.0254(3) Uani d . 1 . . O O11 0.52732(5) 0.40805(5) 0.52649(18) 0.0211(3) Uani d . 1 . . O O31 0.74509(6) 0.32867(7) 0.5879(2) 0.0376(3) Uani d . 1 . . O O32 0.81810(5) 0.37069(6) 0.3788(2) 0.0284(3) Uani d . 1 . . O O51 0.75704(5) 0.47883(6) -0.2874(2) 0.0273(3) Uani d . 1 . . O O52 0.66120(6) 0.51811(6) -0.3183(2) 0.0287(3) Uani d . 1 . . O N3 0.76221(6) 0.36163(7) 0.4312(2) 0.0226(3) Uani d . 1 . . N N5 0.70199(6) 0.48641(6) -0.2208(2) 0.0206(3) Uani d . 1 . . N C1 0.60325(7) 0.42401(7) 0.2460(3) 0.0172(3) Uani d . 1 . . C C2 0.64954(7) 0.39295(7) 0.3724(3) 0.0181(3) Uani d . 1 . . C C3 0.71241(7) 0.39371(7) 0.2979(3) 0.0188(3) Uani d . 1 . . C C4 0.73094(7) 0.42425(7) 0.1063(3) 0.0185(3) Uani d . 1 . . C C5 0.68335(7) 0.45441(7) -0.0135(3) 0.0175(3) Uani d . 1 . . C C6 0.61973(7) 0.45520(7) 0.0503(3) 0.0180(3) Uani d . 1 . . C C11 0.53428(7) 0.42524(7) 0.3149(3) 0.0181(3) Uani d . 1 . . C C12 0.46199(7) 0.41048(8) 0.6171(3) 0.0209(3) Uani d . 1 . . C C21 0.42942(7) 0.34636(7) 0.5979(3) 0.0192(3) Uani d . 1 . . C C22 0.43489(8) 0.30202(8) 0.7690(3) 0.0242(4) Uani d . 1 . . C C23 0.40476(9) 0.24289(9) 0.7537(3) 0.0296(4) Uani d . 1 . . C C24 0.36916(8) 0.22777(8) 0.5671(3) 0.0293(4) Uani d . 1 . . C C25 0.36404(8) 0.27124(8) 0.3950(3) 0.0270(4) Uani d . 1 . . C C26 0.39397(8) 0.33054(8) 0.4104(3) 0.0219(4) Uani d . 1 . . C H2 0.6384 0.3718 0.5063 0.022 Uiso calc R 1 . . H H4 0.7744 0.4246 0.0588 0.022 Uiso calc R 1 . . H H6 0.5882 0.4764 -0.0367 0.022 Uiso calc R 1 . . H H12A 0.4367 0.4431 0.5359 0.025 Uiso calc R 1 . . H H12B 0.4638 0.4234 0.7748 0.025 Uiso calc R 1 . . H H22 0.4594 0.3123 0.8968 0.029 Uiso calc R 1 . . H H23 0.4085 0.2128 0.8711 0.036 Uiso calc R 1 . . H H24 0.3482 0.1874 0.5573 0.035 Uiso calc R 1 . . H H25 0.3401 0.2605 0.2664 0.032 Uiso calc R 1 . . H H26 0.3902 0.3604 0.2924 0.026 Uiso calc R 1 . . 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 C1 0.0169(7) 0.0146(7) 0.0201(8) -0.0015(6) -0.0002(6) -0.0025(6) C2 0.0196(8) 0.0159(7) 0.0187(8) -0.0025(6) -0.0007(6) -0.0005(6) C3 0.0183(8) 0.0171(8) 0.0210(8) 0.0011(6) -0.0031(6) -0.0015(6) N3 0.0191(7) 0.0253(7) 0.0235(7) 0.0027(5) -0.0016(6) 0.0009(6) O32 0.0155(6) 0.0409(7) 0.0287(7) 0.0048(5) -0.0011(5) 0.0001(6) O31 0.0285(7) 0.0473(8) 0.0369(8) 0.0044(6) -0.0004(6) 0.0228(7) C4 0.0164(7) 0.0173(8) 0.0218(8) -0.0009(6) 0.0004(6) -0.0026(6) C5 0.0207(8) 0.0137(7) 0.0182(8) -0.0025(6) 0.0013(6) -0.0013(6) N5 0.0222(7) 0.0188(7) 0.0206(7) -0.0022(5) 0.0009(6) 0.0004(6) O52 0.0285(7) 0.0305(7) 0.0271(7) 0.0026(5) -0.0010(5) 0.0108(5) O51 0.0220(6) 0.0325(7) 0.0275(7) -0.0003(5) 0.0074(5) 0.0030(5) C6 0.0185(8) 0.0151(7) 0.0206(8) -0.0009(6) -0.0025(6) -0.0013(6) C11 0.0187(8) 0.0152(7) 0.0204(8) -0.0015(6) -0.0013(6) 0.0012(6) O1 0.0184(6) 0.0317(7) 0.0261(6) 0.0013(5) -0.0020(5) 0.0065(5) O11 0.0150(5) 0.0283(6) 0.0199(6) -0.0014(4) 0.0014(5) 0.0028(5) C12 0.0160(8) 0.0260(8) 0.0207(8) 0.0001(6) 0.0035(6) -0.0016(7) C21 0.0147(7) 0.0211(8) 0.0218(8) 0.0026(6) 0.0037(6) 0.0004(6) C22 0.0210(8) 0.0288(9) 0.0229(9) 0.0031(7) 0.0005(7) 0.0040(7) C23 0.0294(10) 0.0261(9) 0.0334(10) 0.0044(7) 0.0049(8) 0.0102(8) C24 0.0271(9) 0.0192(8) 0.0414(11) -0.0025(7) 0.0035(8) 0.0006(8) C25 0.0250(9) 0.0243(9) 0.0318(10) -0.0023(7) -0.0032(7) -0.0018(7) C26 0.0201(8) 0.0227(8) 0.0230(9) 0.0017(6) -0.0011(7) 0.0031(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 C1 C2 . 1.391(2) no C1 C6 . 1.392(2) no C1 C11 . 1.497(2) no C2 C3 . 1.386(2) no C2 H2 . 0.95 no C3 C4 . 1.376(2) no C3 N3 . 1.474(2) no N3 O32 . 1.2223(17) no N3 O31 . 1.2224(18) no C4 C5 . 1.380(2) no C4 H4 . 0.95 no C5 C6 . 1.381(2) no C5 N5 . 1.471(2) no N5 O51 . 1.2263(17) no N5 O52 . 1.2275(17) no C6 H6 . 0.95 no C11 O1 . 1.2053(19) no C11 O11 . 1.3350(19) no O11 C12 . 1.4690(18) no C12 C21 . 1.504(2) no C12 H12A . 0.99 no C12 H12B . 0.99 no C21 C22 . 1.391(2) no C21 C26 . 1.392(2) no C22 C23 . 1.387(2) no C22 H22 . 0.95 no C23 C24 . 1.386(3) no C23 H23 . 0.95 no C24 C25 . 1.383(3) no C24 H24 . 0.95 no C25 C26 . 1.388(2) no C25 H25 . 0.95 no C26 H26 . 0.95 no