#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011865.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_2011865 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 476 _journal_page_last 479 _publ_section_title ; 1:2 Complexes of chloranilic acid with pyrazole and imidazole, and acetonitrile solvate of 1:1 complex with imidazole ; _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 ' Ishida, Hiroyuki ' ' Kashino, Setsuo ' _chemical_formula_moiety '2C3 H5 N2 1+, C6 Cl2 O4 2-' _chemical_formula_sum 'C12 H10 Cl2 N4 O4' _[local]_cod_chemical_formula_sum_orig 'C12 H10 Cl2 N4 O4 ' _chemical_formula_weight 345.14 _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 8.043(3) _cell_length_b 5.459(3) _cell_length_c 15.740(4) _cell_angle_alpha 90 _cell_angle_beta 92.73(2) _cell_angle_gamma 90 _cell_volume 690.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 292 _exptl_crystal_density_diffrn 1.660 _diffrn_ambient_temperature 292 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Cl .77568(5) .41654(7) .51585(2) .03446(11) Uani d ? . 1.000 O1 .53162(13) .3192(2) .37115(6) .0310(3) Uani d ? . 1.000 O2 .69125(14) .0368(2) .64484(7) .0359(3) Uani d ? . 1.000 N1 .29495(16) .3987(3) .24777(8) .0315(4) Uani d ? . 1.000 N2 .20487(16) .6026(3) .25451(8) .0307(3) Uani d ? . 1.000 C1 .52293(17) .1763(3) .43255(9) .0238(3) Uani d ? . 1.000 C2 .62439(18) .1886(3) .50745(9) .0256(4) Uani d ? . 1.000 C3 .60819(17) .0294(3) .57544(9) .0244(3) Uani d ? . 1.000 C4 .0982(2) .6161(3) .18695(10) .0340(4) Uani d ? . 1.000 C5 .1198(2) .4145(3) .13732(10) .0351(4) Uani d ? . 1.000 C6 .2448(2) .2790(3) .17734(10) .0344(4) Uani d ? . 1.000 H1 .366(3) .352(5) .2888(14) .082(8) Uiso d ? . 1.000 H2 .230(2) .719(4) .2945(12) .047(5) Uiso d ? . 1.000 H3 .022(2) .749(4) .1809(11) .044(5) Uiso d ? . 1.000 H4 .063(2) .365(3) .0869(11) .044(5) Uiso d ? . 1.000 H5 .297(2) .122(4) .1620(11) .046(5) Uiso d ? . 1.000 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 Cl .0318(2) .0331(2) .0377(2) -.01018(16) -.00681(15) .00358(17) O1 .0309(6) .0330(6) .0287(5) -.0044(5) -.0033(4) .0066(5) O2 .0430(6) .0332(6) .0301(5) -.0086(5) -.0138(5) .0034(5) N1 .0308(7) .0326(8) .0306(7) .0010(6) -.0044(5) .0032(6) N2 .0328(7) .0303(7) .0287(6) -.0014(6) -.0020(5) -.0037(6) C1 .0228(7) .0233(7) .0252(7) .0022(6) .0002(5) -.0005(6) C2 .0234(7) .0250(7) .0281(7) -.0047(6) -.0019(6) -.0014(6) C3 .0239(7) .0245(7) .0244(7) .0013(6) -.0032(5) -.0031(6) C4 .0301(8) .0371(9) .0343(8) .0042(7) -.0031(6) .0031(7) C5 .0332(8) .0431(10) .0283(8) -.0058(8) -.0050(6) -.0036(7) C6 .0372(9) .0326(9) .0335(8) -.0006(7) .0014(7) -.0038(7) 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 Cl C2 . . 1.7409(18) yes O1 C1 . . 1.247(2) yes O2 C3 . . 1.2537(19) yes N1 N2 . . 1.335(2) yes N1 C6 . . 1.333(2) yes N1 H1 . . .88(3) no N2 C4 . . 1.336(2) yes N2 H2 . . .91(2) no C1 C2 . . 1.403(2) yes C1 C3 . 3_656 1.541(2) yes C2 C3 . . 1.390(2) yes C4 C5 . . 1.366(3) yes C4 H3 . . .95(2) no C5 C6 . . 1.376(3) yes C5 H4 . . .93(2) no C6 H5 . . .99(2) no _cod_database_code 2011865