#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014743.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_2014743 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m107 _journal_page_last m108 _publ_section_title ; Diphenylmercury, redetermined at 120 K: sheets built from a single C---H...\p(arene) hydrogen bond ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Wardell, James L.' _chemical_formula_moiety 'C12 H10 Hg' _chemical_formula_sum 'C12 H10 Hg' _chemical_formula_iupac '[Hg (C6 H5)2]' _chemical_formula_weight 354.79 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 5.6222(3) _cell_length_b 8.0912(4) _cell_length_c 10.5852(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.485(3) _cell_angle_gamma 90.00 _cell_volume 479.32(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 2.458 _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 Hg1 0.5000 0.5000 0.5000 0.01832(12) Uani d S 1 . . Hg C1 0.7711(6) 0.6208(5) 0.4146(3) 0.0195(8) Uani d . 1 . . C C2 0.9167(7) 0.7397(5) 0.4779(3) 0.0190(7) Uani d . 1 . . C C3 1.1047(6) 0.8126(4) 0.4233(3) 0.0191(8) Uani d . 1 . . C C4 1.1532(6) 0.7684(5) 0.3003(3) 0.0186(7) Uani d . 1 . . C C5 1.0092(6) 0.6516(4) 0.2355(3) 0.0202(8) Uani d . 1 . . C C6 0.8206(6) 0.5779(5) 0.2917(3) 0.0213(8) Uani d . 1 . . C H2 0.8859 0.7719 0.5611 0.023 Uiso calc R 1 . . H H3 1.2012 0.8928 0.4693 0.023 Uiso calc R 1 . . H H4 1.2823 0.8175 0.2623 0.022 Uiso calc R 1 . . H H5 1.0388 0.6211 0.1518 0.024 Uiso calc R 1 . . H H6 0.7246 0.4974 0.2457 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 Hg1 0.01561(15) 0.01792(15) 0.02234(16) 0.00019(7) 0.00656(8) 0.00452(8) C1 0.0155(17) 0.0186(19) 0.0247(18) 0.0043(15) 0.0032(14) 0.0057(15) C2 0.0231(18) 0.0172(19) 0.0174(17) 0.0030(16) 0.0052(14) 0.0007(14) C3 0.0176(18) 0.0173(19) 0.0225(18) -0.0028(14) 0.0025(14) -0.0002(15) C4 0.0173(17) 0.0189(19) 0.0198(17) 0.0013(14) 0.0024(13) 0.0039(15) C5 0.0230(18) 0.023(2) 0.0154(16) 0.0014(15) 0.0048(14) 0.0021(15) C6 0.0216(19) 0.019(2) 0.0230(19) -0.0015(17) 0.0017(14) -0.0004(16) 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 Hg1 C1 . 2.088(3) y C1 C2 . 1.393(5) y C2 C3 . 1.384(5) y C3 C4 . 1.402(5) y C4 C5 . 1.383(5) y C5 C6 . 1.398(5) y C6 C1 . 1.400(5) y C2 H2 . 0.95 no C3 H3 . 0.95 no C4 H4 . 0.95 no C5 H5 . 0.95 no C6 H6 . 0.95 no _cod_database_code 2014743