#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013221.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_2013221 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m7 _journal_page_last m9 _publ_section_title ; Two polymorphs of bis(1,10-phenanthroline-\k^2^N,N')copper(I) iodide ; _space_group_IT_number 50 _symmetry_space_group_name_Hall '-P 2ab 2b' _symmetry_space_group_name_H-M 'P b a n :2' _[local]_cod_cif_authors_sg_H-M 'P b a n' loop_ _publ_author_name 'Clarke, Rachael' 'Latham, Kay' 'Rix, Colin' 'White, Jonathan' _chemical_formula_moiety 'C24 H16 Cu N4 + , I -' _chemical_formula_sum 'C24 H16 Cu I N4' _chemical_formula_iupac '[Cu (C12 H8 N2)2] I' _chemical_formula_weight 550.85 _chemical_melting_point 'decomposition, greater than 373K' _symmetry_cell_setting 'orthorhombic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x, -y+1/2, -z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x, y-1/2, z' 'x-1/2, -y, z' _cell_length_a 14.215(4) _cell_length_b 7.458(2) _cell_length_c 9.493(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1006.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.817 _diffrn_ambient_temperature 293(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 0.8560(4) 0.1123(7) 0.7455(4) 0.0689(13) Uani d . 1 . . C H1 0.7983 0.0838 0.7049 0.083 Uiso calc R 1 . . H C2 0.9359(4) 0.0860(7) 0.6671(5) 0.0799(15) Uani d . 1 . . C H2 0.9320 0.0455 0.5747 0.096 Uiso calc R 1 . . H C3 1.0205(4) 0.1201(7) 0.7270(6) 0.0795(16) Uani d . 1 . . C H3 1.0756 0.1007 0.6762 0.095 Uiso calc R 1 . . H C4 1.0249(3) 0.1829(7) 0.8618(5) 0.0652(12) Uani d . 1 . . C C5 0.9408(3) 0.2126(5) 0.9312(4) 0.0493(9) Uani d . 1 . . C C6 1.1094(4) 0.2177(7) 0.9354(7) 0.0838(17) Uani d . 1 . . C H6 1.1666 0.1943 0.8915 0.101 Uiso calc R 1 . . H N 0.8564(2) 0.1751(5) 0.8739(3) 0.0555(8) Uani d . 1 . . N Cu 0.7500 0.2500 1.0000 0.0667(3) Uani d S 1 . . Cu I 0.7500 0.7500 0.5000 0.0654(3) Uani d S 1 . . I 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 0.071(3) 0.087(4) 0.049(2) -0.009(3) 0.004(2) -0.011(2) C2 0.086(4) 0.097(4) 0.057(2) -0.006(3) 0.022(3) -0.016(2) C3 0.078(4) 0.076(4) 0.084(3) 0.000(3) 0.040(3) -0.006(3) C4 0.053(3) 0.064(3) 0.078(3) -0.001(2) 0.019(2) 0.004(2) C5 0.050(2) 0.044(2) 0.054(2) -0.0001(16) 0.0047(18) 0.0048(16) C6 0.048(3) 0.075(4) 0.129(5) 0.000(2) 0.015(3) -0.009(3) N 0.0498(19) 0.075(2) 0.0418(15) -0.0039(17) 0.0028(15) -0.0053(16) Cu 0.0445(6) 0.1076(9) 0.0480(5) 0.000 0.000 0.000 I 0.0415(3) 0.0977(5) 0.0571(4) 0.000 0.000 0.000 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 N . 1.306(5) yes C1 C2 . 1.372(6) ? C1 H1 . 0.9300 ? C2 C3 . 1.355(7) ? C2 H2 . 0.9300 ? C3 C4 . 1.365(7) ? C3 H3 . 0.9300 ? C4 C5 . 1.383(6) ? C4 C6 . 1.414(7) ? C5 N . 1.347(5) yes C6 H6 . 0.9300 ? N Cu . 2.008(3) yes _cod_database_code 2013221