#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014565.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_2014565 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m567 _journal_page_last m568 _publ_section_title ; catena-Poly[[di-\m-benzoato-\k^4^O:O'-disilver(I)]-\m-N,N'- bis(2-fluorobenzylidene)butane-1,4-diamine-\k^2^N:N'] ; loop_ _publ_author_name 'You, Zhong-Lu' 'Zhu, Hai-Liang' _chemical_formula_moiety 'C32 H28 Ag2 F2 N2 O4' _chemical_formula_sum 'C32 H28 Ag2 F2 N2 O4' _chemical_formula_iupac '[Ag2 (C7 H5 O2)2 (C18 H18 F2 N2)]' _chemical_formula_weight 758.30 _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 5.703(3) _cell_length_b 10.313(5) _cell_length_c 12.805(6) _cell_angle_alpha 86.978(6) _cell_angle_beta 84.452(7) _cell_angle_gamma 77.115(7) _cell_volume 730.4(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.724 _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 Ag1 0.75137(11) 0.91168(6) 0.50699(4) 0.0652(4) Uani d . 1 . . Ag F1 0.8616(16) 0.7128(9) 0.9210(5) 0.116(2) Uani d . 1 . . F N1 0.9338(12) 0.7175(7) 0.6085(5) 0.0612(16) Uani d . 1 . . N O1 0.8060(10) 1.0757(6) 0.6018(5) 0.0657(14) Uani d . 1 . . O O2 0.4124(10) 1.1708(7) 0.6162(5) 0.0757(17) Uani d . 1 . . O C1 0.8822(17) 0.6933(9) 0.7067(7) 0.067(2) Uani d . 1 . . C H1 0.9872 0.6262 0.7411 0.080 Uiso calc R 1 . . H C2 0.6675(18) 0.7660(9) 0.7664(7) 0.068(2) Uani d . 1 . . C C3 0.662(2) 0.7753(11) 0.8737(8) 0.088(3) Uani d . 1 . . C C4 0.462(3) 0.8432(16) 0.9346(11) 0.119(5) Uani d . 1 . . C H4 0.4675 0.8514 1.0062 0.143 Uiso calc R 1 . . H C5 0.261(3) 0.8967(14) 0.8869(12) 0.116(5) Uani d . 1 . . C H5 0.1226 0.9381 0.9271 0.139 Uiso calc R 1 . . H C6 0.256(2) 0.8913(11) 0.7785(11) 0.097(3) Uani d . 1 . . C H6 0.1186 0.9326 0.7457 0.116 Uiso calc R 1 . . H C7 0.4581(17) 0.8236(9) 0.7213(7) 0.070(2) Uani d . 1 . . C H7 0.4534 0.8163 0.6495 0.084 Uiso calc R 1 . . H C8 1.1502(16) 0.6318(8) 0.5563(7) 0.065(2) Uani d . 1 . . C H8A 1.2391 0.5734 0.6078 0.078 Uiso calc R 1 . . H H8B 1.2550 0.6860 0.5213 0.078 Uiso calc R 1 . . H C9 1.0707(17) 0.5497(8) 0.4766(6) 0.065(2) Uani d . 1 . . C H9A 0.9725 0.6098 0.4290 0.078 Uiso calc R 1 . . H H9B 1.2130 0.5024 0.4356 0.078 Uiso calc R 1 . . H C10 0.6218(13) 1.1569(7) 0.6407(6) 0.0528(17) Uani d . 1 . . C C11 0.6576(13) 1.2485(7) 0.7235(5) 0.0484(16) Uani d . 1 . . C C12 0.8733(17) 1.2292(9) 0.7694(7) 0.066(2) Uani d . 1 . . C H12 1.0031 1.1616 0.7472 0.079 Uiso calc R 1 . . H C13 0.8947(19) 1.3119(11) 0.8492(7) 0.080(3) Uani d . 1 . . C H13 1.0382 1.2980 0.8813 0.096 Uiso calc R 1 . . H C14 0.708(2) 1.4121(10) 0.8802(8) 0.082(3) Uani d . 1 . . C H14 0.7223 1.4653 0.9346 0.098 Uiso calc R 1 . . H C15 0.502(2) 1.4354(10) 0.8334(8) 0.080(3) Uani d . 1 . . C H15 0.3781 1.5078 0.8525 0.096 Uiso calc R 1 . . H C16 0.4713(16) 1.3516(9) 0.7562(7) 0.066(2) Uani d . 1 . . C H16 0.3246 1.3654 0.7268 0.079 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 Ag1 0.0608(5) 0.0685(5) 0.0709(5) -0.0200(3) -0.0106(3) -0.0098(3) F1 0.130(6) 0.168(7) 0.064(3) -0.065(5) -0.019(4) 0.007(4) N1 0.058(4) 0.058(4) 0.067(4) -0.010(3) -0.006(3) -0.001(3) O1 0.051(3) 0.068(3) 0.081(4) -0.016(3) 0.000(3) -0.023(3) O2 0.050(3) 0.102(5) 0.078(4) -0.013(3) -0.013(3) -0.030(3) C1 0.063(5) 0.072(5) 0.067(5) -0.021(4) -0.008(4) 0.004(4) C2 0.070(6) 0.071(5) 0.066(5) -0.028(4) -0.001(4) 0.000(4) C3 0.098(8) 0.103(8) 0.077(6) -0.051(7) -0.005(6) -0.005(6) C4 0.143(13) 0.143(12) 0.093(8) -0.087(11) 0.037(9) -0.047(8) C5 0.107(11) 0.119(11) 0.129(12) -0.059(9) 0.053(10) -0.041(9) C6 0.071(7) 0.084(7) 0.134(10) -0.020(6) 0.010(7) -0.007(7) C7 0.066(6) 0.074(6) 0.074(5) -0.025(4) 0.000(5) -0.001(4) C8 0.055(5) 0.063(5) 0.075(5) -0.011(4) -0.005(4) 0.004(4) C9 0.069(5) 0.052(4) 0.067(5) -0.007(4) 0.014(4) -0.008(3) C10 0.044(4) 0.063(4) 0.055(4) -0.018(3) -0.003(3) -0.001(3) C11 0.041(4) 0.058(4) 0.051(4) -0.020(3) -0.001(3) -0.004(3) C12 0.058(5) 0.083(6) 0.062(5) -0.026(4) -0.006(4) -0.008(4) C13 0.071(6) 0.115(8) 0.070(5) -0.047(6) -0.024(5) -0.005(5) C14 0.091(7) 0.088(7) 0.076(6) -0.038(6) 0.001(5) -0.027(5) C15 0.080(7) 0.079(6) 0.085(6) -0.023(5) 0.001(5) -0.024(5) C16 0.060(5) 0.068(5) 0.070(5) -0.010(4) -0.011(4) -0.014(4) 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 Ag1 O2 2_676 2.206(6) yes Ag1 O1 . 2.227(5) yes Ag1 N1 . 2.417(7) yes Ag1 Ag1 2_676 3.051(2) yes F1 C3 . 1.357(14) ? N1 C1 . 1.287(10) yes N1 C8 . 1.472(10) yes O1 C10 . 1.266(9) ? O2 C10 . 1.240(9) ? O2 Ag1 2_676 2.206(6) ? C1 C2 . 1.455(13) ? C1 H1 . 0.9300 ? C2 C7 . 1.376(13) ? C2 C3 . 1.378(14) ? C3 C4 . 1.387(19) ? C4 C5 . 1.35(2) ? C4 H4 . 0.9300 ? C5 C6 . 1.396(18) ? C5 H5 . 0.9300 ? C6 C7 . 1.373(14) ? C6 H6 . 0.9300 ? C7 H7 . 0.9300 ? C8 C9 . 1.522(12) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? C9 C9 2_766 1.507(17) ? C9 H9A . 0.9700 ? C9 H9B . 0.9700 ? C10 C11 . 1.514(10) ? C11 C16 . 1.376(11) ? C11 C12 . 1.384(11) ? C12 C13 . 1.396(12) ? C12 H12 . 0.9300 ? C13 C14 . 1.355(14) ? C13 H13 . 0.9300 ? C14 C15 . 1.339(14) ? C14 H14 . 0.9300 ? C15 C16 . 1.394(13) ? C15 H15 . 0.9300 ? C16 H16 . 0.9300 ?