#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013748.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_2013748 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m97 _journal_page_last m100 _publ_section_title ; catena-Poly[[bis(hexafluoroacetylacetonato-\k^2^O,O')zinc(II)]-\m- 4,4'-bipyridine-\k^2^N:N'] ; loop_ _publ_author_name "Juan Granifo" "Mar\'ia Teresa Garland" "Ricardo Baggio" _chemical_formula_moiety 'C20 H10 F12 N2 O4 Zn' _chemical_formula_sum 'C20 H10 F12 N2 O4 Zn' _chemical_formula_iupac '[Zn (C10 H2 F12 O4)2 (C10 H8 N2)]' _chemical_formula_weight 635.67 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M "P 43 21 2" loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 8.0612(4) _cell_length_b 8.0612(4) _cell_length_c 36.648(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2381.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _exptl_crystal_density_diffrn 1.773 _diffrn_ambient_temperature 297(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 Zn1 0.92847(5) 0.07153(5) 0.7500 0.0426(2) Uani d S 1 . . Zn O1A 1.0488(4) 0.1809(3) 0.70550(7) 0.0536(7) Uani d . 1 . . O O2A 0.7958(3) -0.0736(3) 0.71330(7) 0.0515(6) Uani d . 1 . . O C1A 1.1637(7) 0.2118(8) 0.64819(15) 0.0833(16) Uani d . 1 . . C C2A 1.0437(5) 0.1259(5) 0.67388(12) 0.0513(10) Uani d . 1 . . C C3A 0.9487(5) -0.0020(6) 0.66037(12) 0.0618(11) Uani d . 1 . . C H3A 0.9636 -0.0330 0.6353 0.074 Uiso calc R 1 . . H C4A 0.8331(5) -0.0885(5) 0.68078(13) 0.0539(10) Uani d . 1 . . C C5A 0.7398(8) -0.2275(8) 0.66157(17) 0.0887(18) Uani d . 1 . . C F1A 1.3180(4) 0.1609(7) 0.65587(12) 0.1368(17) Uani d . 1 . . F F2A 1.1636(7) 0.3700(5) 0.65229(12) 0.151(2) Uani d . 1 . . F F3A 1.1435(5) 0.1754(5) 0.61356(8) 0.1065(12) Uani d . 1 . . F F4A 0.7785(10) -0.3696(6) 0.67550(16) 0.203(3) Uani d . 1 . . F F5A 0.7612(7) -0.2409(7) 0.62685(10) 0.1430(17) Uani d . 1 . . F F6A 0.5842(5) -0.2213(8) 0.66705(15) 0.188(3) Uani d . 1 . . F N1B 0.7406(3) 0.2594(3) 0.7500 0.0478(10) Uani d S 1 . . N N2B 0.1206(4) 0.8794(4) 0.7500 0.0519(11) Uani d S 1 . . N C1B 0.6038(6) 0.2450(6) 0.73051(13) 0.0676(14) Uani d . 1 . . C H1B 0.5904 0.1480 0.7156 0.081 Uiso calc R 1 . . H C2B 0.4784(6) 0.3626(6) 0.73037(14) 0.0709(14) Uani d . 1 . . C H2B 0.3794 0.3439 0.7164 0.085 Uiso calc R 1 . . H C3B 0.4960(4) 0.5040(4) 0.7500 0.0432(10) Uani d S 1 . . C C4B 0.3643(4) 0.6357(4) 0.7500 0.0488(12) Uani d S 1 . . C C5B 0.1986(5) 0.5964(4) 0.74720(14) 0.0592(11) Uani d . 1 . . C H5B 0.1646 0.4826 0.7453 0.071 Uiso calc R 1 . . H C6B 0.0835(5) 0.7190(5) 0.74708(14) 0.0631(12) Uani d . 1 . . C H6B -0.0312 0.6885 0.7448 0.076 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 Zn1 0.0349(2) 0.0349(2) 0.0580(3) 0.0077(3) -0.0051(2) -0.0051(2) O1A 0.0546(17) 0.0423(14) 0.0641(17) -0.0010(12) 0.0020(14) -0.0048(13) O2A 0.0420(14) 0.0443(15) 0.0682(17) 0.0059(12) -0.0044(13) -0.0140(15) C1A 0.081(4) 0.093(4) 0.076(3) -0.017(3) 0.004(3) -0.005(3) C2A 0.042(2) 0.051(2) 0.061(2) 0.0087(17) -0.0015(18) -0.0056(18) C3A 0.061(3) 0.064(2) 0.060(2) 0.004(2) 0.001(2) -0.018(2) C4A 0.045(2) 0.045(2) 0.072(3) 0.0079(19) -0.0051(18) -0.012(2) C5A 0.094(4) 0.086(4) 0.086(4) -0.027(3) -0.005(3) -0.036(3) F1A 0.060(2) 0.218(5) 0.132(3) -0.028(2) 0.014(2) -0.002(3) F2A 0.239(6) 0.078(2) 0.135(3) -0.052(3) 0.091(4) 0.001(2) F3A 0.109(3) 0.148(4) 0.0632(17) -0.027(2) 0.0155(17) -0.0026(19) F4A 0.323(9) 0.077(3) 0.210(6) -0.069(4) -0.084(6) -0.029(3) F5A 0.157(4) 0.169(4) 0.103(3) -0.078(3) 0.018(3) -0.071(3) F6A 0.081(3) 0.285(7) 0.197(4) -0.075(4) 0.014(3) -0.139(5) N1B 0.0387(13) 0.0387(13) 0.066(3) 0.0076(17) -0.0086(18) -0.0086(18) N2B 0.0382(14) 0.0382(14) 0.079(3) 0.0089(17) -0.0024(19) -0.0024(19) C1B 0.056(3) 0.049(2) 0.098(3) 0.024(2) -0.029(2) -0.028(2) C2B 0.055(3) 0.059(3) 0.098(4) 0.023(2) -0.042(3) -0.023(3) C3B 0.0350(13) 0.0350(13) 0.060(3) 0.0101(19) -0.0073(17) -0.0073(17) C4B 0.0364(15) 0.0364(15) 0.074(3) 0.010(2) 0.004(2) 0.004(2) C5B 0.0385(18) 0.0312(18) 0.108(3) 0.0007(15) -0.012(2) 0.002(2) C6B 0.0382(19) 0.0382(18) 0.113(4) 0.0073(17) -0.015(3) 0.005(2) 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 Zn1 O2A . 2.079(3) y Zn1 O2A 8_666 2.079(3) ? Zn1 O1A . 2.092(3) y Zn1 O1A 8_666 2.092(3) ? Zn1 N1B . 2.142(4) y Zn1 N2B 1_645 2.191(4) ? O1A C2A . 1.241(5) ? O2A C4A . 1.235(5) ? C1A F2A . 1.284(7) ? C1A F3A . 1.313(6) ? C1A F1A . 1.340(7) ? C1A C2A . 1.517(7) ? C2A C3A . 1.376(6) ? C3A C4A . 1.384(6) ? C3A H3A . 0.9600 ? C4A C5A . 1.522(6) ? C5A F6A . 1.271(7) ? C5A F5A . 1.289(7) ? C5A F4A . 1.292(8) ? N1B C1B . 1.319(5) ? N1B C1B 8_666 1.319(5) ? N2B C6B . 1.331(4) ? N2B C6B 8_666 1.331(4) ? N2B Zn1 1_465 2.191(4) ? C1B C2B . 1.386(5) ? C1B H1B . 0.9600 ? C2B C3B . 1.356(5) ? C2B H2B . 0.9600 ? C3B C2B 8_666 1.356(5) ? C3B C4B . 1.501(6) ? C4B C5B . 1.377(4) ? C4B C5B 8_666 1.377(4) ? C5B C6B . 1.356(5) ? C5B H5B . 0.9600 ? C6B H6B . 0.9600 ? _cod_database_code 2013748