#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013941.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_2013941 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m235 _journal_page_last m237 _publ_section_title ; Poly[diaquacobalt(II)-di-\m~4~-benzene-1,2,4-tricarboxylato-bis[1,10- phenanthrolinecobalt(II)]] ; loop_ _publ_author_name 'Hu, Mao-Lin' 'Yuan, Ji-Xin' 'Xiao, Hong-Ping' 'Chen, Fan' _chemical_formula_moiety 'C42 H26 Co3 N4 O14' _chemical_formula_sum 'C42 H26 Co3 N4 O14' _chemical_formula_iupac '[Co3 (C9 H3 O6)2 (C12 H8 N2)2 H2 O)2]' _chemical_formula_weight 987.46 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_Hall '-p1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7548(12) _cell_length_b 10.5687(16) _cell_length_c 12.1678(19) _cell_angle_alpha 88.238(3) _cell_angle_beta 77.760(2) _cell_angle_gamma 69.813(2) _cell_volume 913.7(2) _cell_formula_units_Z 1 _cell_measurement_temperature 273(2) _exptl_crystal_density_diffrn 1.795 _diffrn_ambient_temperature 298(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 Co1 0.18178(9) 0.77024(7) 0.78642(5) 0.0230(2) Uani d . 1 . . Co Co2 -0.5000 1.0000 1.0000 0.0198(2) Uani d S 1 . . Co O1 0.3576(5) 0.7775(4) 0.8855(3) 0.0301(8) Uani d . 1 . . O O2 0.3791(5) 0.8464(3) 1.0513(3) 0.0255(8) Uani d . 1 . . O O3 -0.0393(5) 0.8701(4) 0.9137(3) 0.0346(9) Uani d . 1 . . O O4 -0.2674(4) 0.8877(3) 1.0634(3) 0.0266(8) Uani d . 1 . . O O5 -0.1972(5) 0.4266(4) 1.1925(3) 0.0381(9) Uani d . 1 . . O O6 0.0510(6) 0.3142(4) 1.2596(4) 0.0463(11) Uani d . 1 . . O O7 -0.3920(5) 0.9036(4) 0.8417(3) 0.0281(8) Uani d . 1 . . O H7A -0.2831 0.8534 0.8379 0.042 Uiso calc R 1 . . H H7 -0.4486 0.8531 0.8334 0.042 Uiso d R 1 . . H N1 0.4003(6) 0.7110(4) 0.6358(4) 0.0292(10) Uani d . 1 . . N N2 0.1144(6) 0.9428(4) 0.6922(3) 0.0264(9) Uani d . 1 . . N C1 0.5423(8) 0.5953(6) 0.6097(5) 0.0417(14) Uani d . 1 . . C H1 0.5558 0.5281 0.6617 0.050 Uiso calc R 1 . . H C2 0.6733(9) 0.5704(7) 0.5066(6) 0.0539(18) Uani d . 1 . . C H2 0.7740 0.4892 0.4920 0.065 Uiso calc R 1 . . H C3 0.6514(9) 0.6661(7) 0.4284(6) 0.0517(18) Uani d . 1 . . C H3 0.7351 0.6494 0.3589 0.062 Uiso calc R 1 . . H C4 0.5041(9) 0.7891(7) 0.4522(5) 0.0423(15) Uani d . 1 . . C C5 0.4700(10) 0.8974(8) 0.3765(5) 0.0489(17) Uani d . 1 . . C H5 0.5475 0.8857 0.3051 0.059 Uiso calc R 1 . . H C6 0.3279(10) 1.0159(7) 0.4065(5) 0.0477(16) Uani d . 1 . . C H6 0.3113 1.0851 0.3564 0.057 Uiso calc R 1 . . H C7 0.2034(9) 1.0363(6) 0.5136(5) 0.0371(13) Uani d . 1 . . C C8 0.0528(9) 1.1576(6) 0.5500(5) 0.0447(15) Uani d . 1 . . C H8 0.0297 1.2300 0.5032 0.054 Uiso calc R 1 . . H C9 -0.0572(9) 1.1674(6) 0.6533(5) 0.0432(15) Uani d . 1 . . C H9 -0.1555 1.2476 0.6786 0.052 Uiso calc R 1 . . H C10 -0.0246(8) 1.0583(6) 0.7224(5) 0.0363(13) Uani d . 1 . . C H10 -0.1041 1.0671 0.7929 0.044 Uiso calc R 1 . . H C11 0.2289(8) 0.9318(5) 0.5888(4) 0.0291(11) Uani d . 1 . . C C12 0.3819(8) 0.8062(6) 0.5578(4) 0.0303(12) Uani d . 1 . . C C13 0.3225(6) 0.7818(5) 0.9921(4) 0.0220(10) Uani d . 1 . . C C14 0.2160(6) 0.6951(5) 1.0539(4) 0.0208(10) Uani d . 1 . . C C15 0.0242(6) 0.7190(5) 1.0617(4) 0.0218(10) Uani d . 1 . . C C16 -0.0561(7) 0.6300(5) 1.1167(4) 0.0228(10) Uani d . 1 . . C H16 -0.1837 0.6472 1.1222 0.027 Uiso calc R 1 . . H C17 0.0479(7) 0.5166(5) 1.1635(4) 0.0247(11) Uani d . 1 . . C C18 0.2376(7) 0.4946(5) 1.1587(4) 0.0280(11) Uani d . 1 . . C H18 0.3093 0.4192 1.1909 0.034 Uiso calc R 1 . . H C19 0.3192(7) 0.5841(5) 1.1064(4) 0.0260(11) Uani d . 1 . . C H19 0.4444 0.5702 1.1062 0.031 Uiso calc R 1 . . H C20 -0.1014(7) 0.8355(5) 1.0094(4) 0.0232(10) Uani d . 1 . . C C21 -0.0376(8) 0.4127(5) 1.2095(4) 0.0323(13) Uani d . 1 . . C 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 Co1 0.0208(4) 0.0255(4) 0.0232(4) -0.0108(3) -0.0016(3) 0.0047(3) Co2 0.0144(5) 0.0242(5) 0.0207(5) -0.0082(4) -0.0016(3) 0.0034(4) O1 0.0269(19) 0.044(2) 0.0243(19) -0.0199(17) -0.0032(15) 0.0022(16) O2 0.0244(18) 0.0288(18) 0.0283(19) -0.0152(15) -0.0068(15) 0.0042(15) O3 0.0232(19) 0.041(2) 0.028(2) -0.0033(16) 0.0041(15) 0.0144(16) O4 0.0139(17) 0.034(2) 0.0263(18) -0.0038(15) -0.0013(14) 0.0060(15) O5 0.031(2) 0.032(2) 0.054(3) -0.0182(17) -0.0002(18) 0.0019(18) O6 0.048(3) 0.035(2) 0.053(3) -0.015(2) -0.005(2) 0.019(2) O7 0.0184(17) 0.038(2) 0.0250(18) -0.0106(16) 0.0023(14) -0.0014(15) N1 0.025(2) 0.034(2) 0.028(2) -0.0099(19) -0.0022(18) -0.0035(19) N2 0.030(2) 0.028(2) 0.023(2) -0.0148(19) -0.0025(18) 0.0061(17) C1 0.032(3) 0.041(3) 0.048(4) -0.010(3) -0.004(3) -0.003(3) C2 0.034(4) 0.046(4) 0.072(5) -0.005(3) -0.001(3) -0.015(4) C3 0.041(4) 0.066(5) 0.043(4) -0.025(3) 0.015(3) -0.018(3) C4 0.043(4) 0.060(4) 0.028(3) -0.029(3) 0.004(3) -0.007(3) C5 0.057(4) 0.081(5) 0.020(3) -0.044(4) 0.001(3) 0.003(3) C6 0.063(4) 0.065(4) 0.028(3) -0.039(4) -0.011(3) 0.018(3) C7 0.048(4) 0.049(4) 0.027(3) -0.031(3) -0.012(3) 0.013(3) C8 0.055(4) 0.039(3) 0.050(4) -0.022(3) -0.025(3) 0.020(3) C9 0.043(4) 0.035(3) 0.049(4) -0.010(3) -0.011(3) 0.010(3) C10 0.039(3) 0.033(3) 0.034(3) -0.010(3) -0.003(2) -0.001(2) C11 0.032(3) 0.035(3) 0.026(3) -0.019(2) -0.005(2) 0.002(2) C12 0.032(3) 0.044(3) 0.023(3) -0.025(3) -0.004(2) -0.001(2) C13 0.013(2) 0.023(2) 0.029(3) -0.0047(19) -0.0039(19) 0.003(2) C14 0.014(2) 0.025(2) 0.022(2) -0.0073(19) -0.0001(18) -0.0009(19) C15 0.017(2) 0.026(3) 0.022(2) -0.010(2) -0.0007(19) -0.0002(19) C16 0.017(2) 0.024(2) 0.027(3) -0.009(2) 0.0003(19) 0.000(2) C17 0.023(3) 0.027(3) 0.024(3) -0.012(2) 0.002(2) -0.002(2) C18 0.026(3) 0.022(3) 0.035(3) -0.007(2) -0.008(2) 0.004(2) C19 0.016(2) 0.032(3) 0.031(3) -0.010(2) -0.002(2) 0.001(2) C20 0.022(3) 0.026(3) 0.024(3) -0.012(2) -0.005(2) 0.001(2) C21 0.040(3) 0.027(3) 0.025(3) -0.015(2) 0.007(2) -0.004(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 Co1 O1 . 2.024(3) yes Co1 O3 . 2.044(4) yes Co1 O5 2_567 2.053(4) yes Co1 N2 . 2.093(4) yes Co1 N1 . 2.155(4) yes Co2 O7 . 2.073(3) yes Co2 O7 2_477 2.073(3) no Co2 O4 . 2.077(3) yes Co2 O4 2_477 2.077(3) no Co2 O2 1_455 2.155(3) yes Co2 O2 2_577 2.155(3) no O1 C13 . 1.266(6) no O2 C13 . 1.245(6) no O2 Co2 1_655 2.155(3) no O3 C20 . 1.257(6) no O4 C20 . 1.252(6) no O5 C21 . 1.256(7) no O5 Co1 2_567 2.053(4) no O6 C21 . 1.253(7) no O7 H7A . 0.8200 no O7 H7 . 0.8200 no N1 C1 . 1.325(7) no N1 C12 . 1.354(7) no N2 C10 . 1.319(7) no N2 C11 . 1.360(7) no C1 C2 . 1.404(9) no C1 H1 . 0.9300 no C2 C3 . 1.360(10) no C2 H2 . 0.9300 no C3 C4 . 1.391(9) no C3 H3 . 0.9300 no C4 C12 . 1.400(7) no C4 C5 . 1.435(9) no C5 C6 . 1.349(10) no C5 H5 . 0.9300 no C6 C7 . 1.420(8) no C6 H6 . 0.9300 no C7 C11 . 1.401(8) no C7 C8 . 1.409(9) no C8 C9 . 1.345(9) no C8 H8 . 0.9300 no C9 C10 . 1.389(8) no C9 H9 . 0.9300 no C10 H10 . 0.9300 no C11 C12 . 1.437(8) no C13 C14 . 1.518(6) no C14 C19 . 1.396(7) no C14 C15 . 1.403(7) no C15 C16 . 1.382(7) no C15 C20 . 1.502(7) no C16 C17 . 1.377(7) no C16 H16 . 0.9300 no C17 C18 . 1.396(7) no C17 C21 . 1.505(7) no C18 C19 . 1.380(7) no C18 H18 . 0.9300 no C19 H19 . 0.9300 no _cod_database_code 2013941