#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013800.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_2013800 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o12 _journal_page_last o14 _publ_section_title ; Three-dimensional aggregation in 2-hydroxy-3-iodo-5-nitrobenzaldehyde involving C-H...O, iodo-nitro and aromatic \p--\p stacking interactions, and isolated dimers in disordered 2,4-diiodo-6-nitroanisole ; _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 'Garden, Simon J.' 'Cunha, Fernando R. da' 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _chemical_formula_moiety 'C7 H4 I N O4' _chemical_formula_sum 'C7 H4 I N O4' _chemical_formula_weight 293.01 _symmetry_cell_setting monoclinic 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' _cell_length_a 8.2556(3) _cell_length_b 15.3414(8) _cell_length_c 7.2521(4) _cell_angle_alpha 90 _cell_angle_beta 115.496(3) _cell_angle_gamma 90 _cell_volume 829.05(7) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 2.348 _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 C1 0.2059(6) 0.1453(2) 0.1802(6) 0.0135(8) Uani d . 1 . . C N1 0.3257(5) 0.0711(2) 0.2125(5) 0.0170(8) Uani d . 1 . . N O11 0.4865(4) 0.08468(18) 0.2696(5) 0.0236(7) Uani d . 1 . . O O12 0.2593(4) -0.00229(19) 0.1838(5) 0.0252(8) Uani d . 1 . . O C2 0.0318(6) 0.1324(3) 0.1491(6) 0.0174(9) Uani d . 1 . . C C3 -0.0769(6) 0.2043(3) 0.1281(6) 0.0160(9) Uani d . 1 . . C C4 -0.0087(6) 0.2900(3) 0.1386(6) 0.0159(9) Uani d . 1 . . C C5 0.1703(6) 0.3002(2) 0.1698(6) 0.0157(9) Uani d . 1 . . C I5 0.28173(4) 0.424544(16) 0.19310(4) 0.02033(12) Uani d . 1 . . I C6 0.2773(6) 0.2286(3) 0.1902(5) 0.0153(8) Uani d . 1 . . C C31 -0.2675(6) 0.1906(3) 0.1045(6) 0.0168(9) Uani d . 1 . . C O31 -0.3591(4) 0.2513(2) 0.1010(5) 0.0277(7) Uani d . 1 . . O O41 -0.1079(4) 0.36054(18) 0.1176(5) 0.0231(7) Uani d . 1 . . O H2 -0.0129 0.0762 0.1421 0.021 Uiso calc R 1 . . H H31 -0.3130 0.1344 0.0927 0.020 Uiso calc R 1 . . H H41 -0.2028 0.3466 0.1202 0.035 Uiso calc R 1 . . H H6 0.3957 0.2357 0.2106 0.018 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 0.017(2) 0.0113(19) 0.0123(19) 0.0047(17) 0.0061(17) -0.0005(15) N1 0.023(2) 0.0131(19) 0.0169(17) -0.0002(16) 0.0102(16) -0.0027(14) O11 0.0198(19) 0.0181(17) 0.0352(18) 0.0013(13) 0.0140(15) -0.0013(13) O12 0.031(2) 0.0124(16) 0.0347(19) -0.0029(13) 0.0168(17) -0.0038(13) C2 0.021(3) 0.015(2) 0.016(2) -0.0040(18) 0.0067(18) -0.0019(16) C3 0.017(2) 0.016(2) 0.0151(19) 0.0010(17) 0.0073(18) 0.0005(16) C4 0.022(2) 0.016(2) 0.0116(18) 0.0022(18) 0.0093(17) 0.0009(16) C5 0.022(3) 0.013(2) 0.0143(19) -0.0019(17) 0.0095(18) -0.0016(15) I5 0.0290(2) 0.01252(17) 0.02228(17) -0.00365(12) 0.01369(13) -0.00179(12) C6 0.021(2) 0.015(2) 0.0128(18) -0.0016(18) 0.0094(17) -0.0011(16) C31 0.030(3) 0.008(2) 0.0111(19) 0.0020(19) 0.0073(18) 0.0020(16) O31 0.0204(18) 0.0314(19) 0.0332(18) 0.0028(15) 0.0133(15) 0.0099(14) O41 0.0223(19) 0.0158(15) 0.0377(18) 0.0059(13) 0.0189(16) 0.0042(13) 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 . 1.370(6) no C2 C3 . 1.389(6) no C3 C4 . 1.419(5) no C4 C5 . 1.404(6) no C5 C6 . 1.376(6) no C6 C1 . 1.396(6) no C1 N1 . 1.459(5) no N1 O11 . 1.226(5) no N1 O12 . 1.231(4) no C2 H2 . 0.93 no C3 C31 . 1.522(6) no C31 O31 . 1.193(5) no C31 H31 . 0.93 no C4 O41 . 1.327(5) no O41 H41 . 0.82 no C5 I5 . 2.093(4) no C6 H6 . 0.93 no _cod_database_code 2013800