#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013747.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_2013747 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m76 _journal_page_last m78 _publ_section_title ; Poly[lead(II)-\m~2~-aqua-\m~3~-terephthalato] ; loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Kainth, Sarita' _chemical_formula_moiety 'C8 H6 O5 Pb' _chemical_formula_sum 'C8 H6 O5 Pb' _chemical_formula_iupac '[Pb (C8 H4 O4) (H2 O)]' _chemical_formula_weight 389.32 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.6661(7) _cell_length_b 7.5042(5) _cell_length_c 11.1260(8) _cell_angle_alpha 90.00 _cell_angle_beta 109.404(2) _cell_angle_gamma 90.00 _cell_volume 839.95(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 3.079 _diffrn_ambient_temperature 150(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 Pb1 1.031682(18) 0.02918(3) 0.699144(18) 0.01008(11) Uani d D 1 . . Pb C1 0.6240(5) 0.1435(7) 0.7082(5) 0.0099(11) Uani d . 1 . . C C2 0.5292(5) 0.0668(7) 0.7534(5) 0.0104(11) Uani d . 1 . . C H2 0.5554 0.0156 0.8361 0.012 Uiso calc R 1 . . H C3 0.3961(5) 0.0655(8) 0.6770(6) 0.0146(12) Uani d . 1 . . C H3 0.3316 0.0138 0.7081 0.018 Uiso calc R 1 . . H C4 0.3570(5) 0.1393(7) 0.5557(5) 0.0099(11) Uani d . 1 . . C C5 0.4509(5) 0.2214(7) 0.5129(5) 0.0118(11) Uani d . 1 . . C H5 0.4237 0.2777 0.4318 0.014 Uiso calc R 1 . . H C6 0.5846(5) 0.2218(7) 0.5879(5) 0.0119(11) Uani d . 1 . . C H6 0.6487 0.2754 0.5571 0.014 Uiso calc R 1 . . H C7 0.7671(5) 0.1342(7) 0.7905(5) 0.0110(11) Uani d . 1 . . C O1 0.8542(3) 0.1999(5) 0.7482(3) 0.0122(8) Uani d . 1 . . O O2 0.7939(4) 0.0603(5) 0.8988(4) 0.0168(9) Uani d . 1 . . O C8 0.2154(5) 0.1169(7) 0.4704(5) 0.0140(12) Uani d . 1 . . C O3 0.1400(4) 0.0149(5) 0.5068(4) 0.0157(9) Uani d . 1 . . O O4 0.1760(3) 0.1879(5) 0.3620(3) 0.0154(8) Uani d . 1 . . O O5 1.0015(3) 0.3415(5) 0.6003(3) 0.0131(8) Uani d D 1 . . O H5A 0.936(3) 0.354(3) 0.5219(15) 0.020 Uiso d D 1 . . H H5B 1.063(3) 0.381(3) 0.568(3) 0.020 Uiso d D 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 Pb1 0.00812(14) 0.01156(16) 0.00969(16) -0.00022(7) 0.00181(9) -0.00037(7) C1 0.011(2) 0.008(3) 0.009(3) -0.001(2) 0.001(2) -0.002(2) C2 0.010(3) 0.016(3) 0.005(3) -0.002(2) 0.002(2) -0.001(2) C3 0.010(3) 0.018(3) 0.019(3) 0.001(2) 0.009(2) 0.003(2) C4 0.010(2) 0.007(3) 0.012(3) 0.002(2) 0.002(2) 0.000(2) C5 0.014(3) 0.013(3) 0.007(3) 0.005(2) 0.002(2) -0.001(2) C6 0.012(2) 0.010(3) 0.014(3) 0.001(2) 0.006(2) 0.001(2) C7 0.007(2) 0.010(3) 0.016(3) 0.001(2) 0.004(2) -0.006(2) O1 0.0081(17) 0.013(2) 0.016(2) 0.0005(15) 0.0042(15) 0.0014(16) O2 0.0120(19) 0.022(2) 0.015(2) 0.0007(16) 0.0024(16) 0.0019(17) C8 0.015(3) 0.013(3) 0.012(3) 0.001(2) 0.002(2) -0.004(2) O3 0.010(2) 0.026(2) 0.013(2) -0.0062(16) 0.0074(17) -0.0033(16) O4 0.0125(18) 0.018(2) 0.012(2) -0.0003(15) -0.0002(15) -0.0006(16) O5 0.0110(18) 0.017(2) 0.0106(19) -0.0012(15) 0.0030(15) 0.0013(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 Pb1 O1 . 2.492(3) Y Pb1 O1 2_746 2.731(4) Y Pb1 O3 3_656 2.434(4) Y Pb1 O3 1_655 2.751(4) Y Pb1 O4 3_656 2.650(4) Y Pb1 O5 . 2.563(4) Y Pb1 O5 2_746 2.759(4) Y C1 C6 . 1.393(7) ? C1 C2 . 1.394(7) ? C1 C7 . 1.498(6) ? C2 C3 . 1.391(7) ? C2 H2 . 0.9500 ? C3 C4 . 1.388(8) ? C3 H3 . 0.9500 ? C4 C5 . 1.388(7) ? C4 C8 . 1.503(7) ? C5 C6 . 1.393(7) ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C7 O2 . 1.269(7) ? C7 O1 . 1.272(6) ? C8 O4 . 1.256(6) ? C8 O3 . 1.270(7) ? O5 H5A . 0.92(2) ? O5 H5B . 0.90(2) ?