#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012611.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_2012611 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o235 _journal_page_last o238 _publ_section_title ; The crystal packing of 4,7-dichloro- and 4,7-dibromobenzo[c]furazan 1-oxide ; loop_ _publ_author_name 'Britton, Doyle' 'Mallory, Frank B.' 'Mallory, Clelia W.' _chemical_formula_moiety 'C6 H2 Cl2 N2 O2' _chemical_formula_sum 'C6 H2 Cl2 N2 O2' _chemical_formula_weight 205.00 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.357(2) _cell_length_b 7.667(2) _cell_length_c 8.190(2) _cell_angle_alpha 92.100(10) _cell_angle_beta 109.810(10) _cell_angle_gamma 117.310(10) _cell_volume 375.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.812 _computing_data_reduction '[SADABS; Sheldrick (1996) and Blessing (1995)]' _diffrn_ambient_temperature 173(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 Cl3 0.78094(7) 0.99930(7) 1.20464(5) 0.03031(16) Uani d . 1 . . Cl Cl6 0.35870(8) 0.62810(8) 0.37792(5) 0.03238(17) Uani d . 1 . . Cl O1 0.0421(2) 0.31621(19) 0.54816(17) 0.0342(3) Uani d . 1 . . O O2 0.1670(2) 0.42708(19) 0.85108(16) 0.0291(3) Uani d . 1 . . O N1 0.1871(2) 0.4513(2) 0.68087(18) 0.0239(3) Uani d . 1 . . N N2 0.3423(2) 0.5925(2) 0.98315(18) 0.0254(3) Uani d . 1 . . N C1 0.3702(3) 0.6289(2) 0.7162(2) 0.0194(3) Uani d . 1 . . C C2 0.4622(3) 0.7114(2) 0.9024(2) 0.0193(3) Uani d . 1 . . C C3 0.6620(3) 0.9018(3) 0.9777(2) 0.0215(3) Uani d . 1 . . C C4 0.7545(3) 1.0000(3) 0.8672(3) 0.0266(4) Uani d . 1 . . C H4 0.881(3) 1.132(3) 0.910(3) 0.028(5) Uiso d . 1 . . H C5 0.6581(3) 0.9150(3) 0.6790(2) 0.0265(4) Uani d . 1 . . C H5 0.727(4) 0.983(3) 0.610(3) 0.037(6) Uiso d . 1 . . H C6 0.4705(3) 0.7324(3) 0.6025(2) 0.0226(4) Uani d . 1 . . C 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 Cl3 0.0272(3) 0.0321(3) 0.0221(2) 0.0123(2) 0.00398(18) -0.00301(18) Cl6 0.0452(3) 0.0417(3) 0.0188(2) 0.0263(2) 0.0156(2) 0.0094(2) O1 0.0330(7) 0.0239(7) 0.0235(6) 0.0031(6) 0.0038(5) -0.0036(5) O2 0.0281(7) 0.0229(6) 0.0246(6) 0.0021(5) 0.0129(5) 0.0068(5) N1 0.0252(7) 0.0201(7) 0.0197(7) 0.0068(6) 0.0081(6) 0.0038(6) N2 0.0254(7) 0.0250(8) 0.0197(7) 0.0067(6) 0.0106(6) 0.0050(6) C1 0.0205(8) 0.0183(8) 0.0182(7) 0.0087(7) 0.0081(6) 0.0042(6) C2 0.0202(8) 0.0202(8) 0.0194(8) 0.0104(7) 0.0094(6) 0.0054(6) C3 0.0188(8) 0.0204(8) 0.0213(8) 0.0085(7) 0.0060(6) 0.0026(6) C4 0.0209(8) 0.0214(9) 0.0323(9) 0.0065(7) 0.0106(7) 0.0078(7) C5 0.0267(9) 0.0298(10) 0.0304(9) 0.0141(8) 0.0186(8) 0.0161(8) C6 0.0277(9) 0.0272(9) 0.0206(8) 0.0163(7) 0.0139(7) 0.0101(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 Cl3 C3 . 1.7250(17) ? Cl6 C6 . 1.7214(17) ? O1 N1 . 1.2287(19) ? O2 N2 . 1.3764(19) ? O2 N1 . 1.4604(18) ? N1 C1 . 1.333(2) ? N2 C2 . 1.322(2) ? C1 C2 . 1.421(2) ? C1 C6 . 1.422(2) ? C2 C3 . 1.422(2) ? C3 C4 . 1.359(2) ? C4 C5 . 1.437(3) ? C4 H4 . 0.95(2) ? C5 C6 . 1.354(3) ? C5 H5 . 0.91(2) ? _cod_database_code 2012611