data_2012641 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m232 _journal_page_last m234 _publ_section_title ; Tetra-\m-acetato-\k^2^O:O'-bis[(4-phenylpyridine-\kN)copper(II)] ; loop_ _publ_author_name 'Tong, Ming-Liang' 'Li, Wei' 'Chen, Xiao-Ming' 'Zheng, Shao-Liang' 'Ng, Seik Weng' _chemical_formula_moiety 'C30 H30 Cu2 N2 O8' _chemical_formula_sum 'C30 H30 Cu2 N2 O8' _chemical_formula_iupac '[Cu2 (C2 H3 O2)4 (C11 H9 N)2]' _chemical_formula_weight 673.64 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' _symmetry_space_group_name_Hall '-I 4ad' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 20.598(4) _cell_length_b 20.598(4) _cell_length_c 14.070(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5970(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.499 _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 Cu1 0.56251(2) 0.49404(2) 0.52102(3) 0.03223(16) Uani d . 1 . . Cu O1 0.54499(14) 0.55901(15) 0.6210(2) 0.0507(8) Uani d . 1 . . O O2 0.43997(14) 0.56960(16) 0.5851(2) 0.0515(8) Uani d . 1 . . O O3 0.53251(15) 0.42441(15) 0.6080(2) 0.0520(8) Uani d . 1 . . O O4 0.42748(14) 0.43425(15) 0.5714(2) 0.0514(8) Uani d . 1 . . O N1 0.66473(14) 0.48118(15) 0.5457(2) 0.0309(7) Uani d . 1 . . N C1 0.69170(19) 0.42261(19) 0.5335(3) 0.0358(9) Uani d . 1 . . C H1 0.6645 0.3878 0.5200 0.043 Uiso calc R 1 . . H C2 0.75699(19) 0.41091(19) 0.5398(3) 0.0366(9) Uani d . 1 . . C H2 0.7729 0.3692 0.5303 0.044 Uiso calc R 1 . . H C3 0.79982(18) 0.46170(18) 0.5605(3) 0.0305(8) Uani d . 1 . . C C4 0.77158(18) 0.52318(18) 0.5725(3) 0.0320(8) Uani d . 1 . . C H4 0.7976 0.5590 0.5851 0.038 Uiso calc R 1 . . H C5 0.70495(18) 0.53045(18) 0.5656(3) 0.0320(8) Uani d . 1 . . C H5 0.6873 0.5715 0.5752 0.038 Uiso calc R 1 . . H C6 0.87103(18) 0.4506(2) 0.5678(3) 0.0378(9) Uani d . 1 . . C C7 0.9007(2) 0.4006(2) 0.5169(3) 0.0469(11) Uani d . 1 . . C H7 0.8759 0.3745 0.4770 0.056 Uiso calc R 1 . . H C8 0.9665(2) 0.3896(3) 0.5250(4) 0.0694(17) Uani d . 1 . . C H8 0.9857 0.3561 0.4907 0.083 Uiso calc R 1 . . H C9 1.0041(2) 0.4281(3) 0.5837(4) 0.0691(17) Uani d . 1 . . C H9 1.0486 0.4210 0.5879 0.083 Uiso calc R 1 . . H C10 0.9756(2) 0.4767(3) 0.6359(5) 0.0705(17) Uani d . 1 . . C H10 1.0007 0.5018 0.6767 0.085 Uiso calc R 1 . . H C11 0.9099(2) 0.4885(2) 0.6280(4) 0.0513(12) Uani d . 1 . . C H11 0.8912 0.5219 0.6629 0.062 Uiso calc R 1 . . H C12 0.4898(2) 0.5837(2) 0.6326(3) 0.0372(9) Uani d . 1 . . C C13 0.4824(3) 0.6341(2) 0.7087(4) 0.0595(14) Uani d . 1 . . C H13A 0.4379 0.6359 0.7287 0.071 Uiso calc R 1 . . H H13B 0.4952 0.6756 0.6842 0.071 Uiso calc R 1 . . H H13C 0.5094 0.6230 0.7619 0.071 Uiso calc R 1 . . H C14 0.4736(2) 0.4087(2) 0.6153(3) 0.0419(10) Uani d . 1 . . C C15 0.4580(3) 0.3528(3) 0.6807(4) 0.0701(17) Uani d . 1 . . C H15A 0.4779 0.3600 0.7415 0.084 Uiso calc R 1 . . H H15B 0.4743 0.3132 0.6539 0.084 Uiso calc R 1 . . H H15C 0.4118 0.3495 0.6885 0.084 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 Cu1 0.0231(2) 0.0362(3) 0.0374(3) 0.00184(19) -0.0010(2) 0.0014(2) O1 0.0379(17) 0.059(2) 0.0552(19) 0.0065(14) -0.0070(15) -0.0185(17) O2 0.0326(16) 0.063(2) 0.059(2) 0.0082(14) -0.0042(15) -0.0235(17) O3 0.0398(17) 0.0535(19) 0.063(2) -0.0018(14) -0.0060(16) 0.0232(17) O4 0.0384(17) 0.057(2) 0.059(2) -0.0037(14) 0.0009(16) 0.0221(17) N1 0.0264(15) 0.0353(17) 0.0310(18) 0.0019(13) -0.0010(13) -0.0005(14) C1 0.035(2) 0.033(2) 0.040(2) -0.0040(16) -0.0019(18) -0.0003(18) C2 0.034(2) 0.0287(19) 0.047(3) 0.0027(16) -0.0044(19) -0.0002(18) C3 0.0267(18) 0.038(2) 0.0268(19) 0.0013(16) 0.0001(16) -0.0003(17) C4 0.0290(19) 0.033(2) 0.034(2) -0.0025(15) -0.0007(17) -0.0033(17) C5 0.0304(19) 0.033(2) 0.032(2) 0.0042(16) 0.0014(17) -0.0029(17) C6 0.0272(19) 0.048(2) 0.038(2) 0.0065(17) 0.0011(18) 0.0022(19) C7 0.032(2) 0.057(3) 0.052(3) 0.010(2) -0.004(2) -0.010(2) C8 0.035(2) 0.091(4) 0.083(4) 0.023(3) -0.001(3) -0.022(4) C9 0.027(2) 0.105(5) 0.075(4) 0.013(3) -0.011(3) -0.010(3) C10 0.034(2) 0.092(4) 0.086(4) 0.001(3) -0.016(3) -0.028(4) C11 0.033(2) 0.062(3) 0.059(3) 0.001(2) -0.001(2) -0.015(3) C12 0.040(2) 0.036(2) 0.036(2) 0.0006(18) 0.0023(19) -0.0018(18) C13 0.066(3) 0.058(3) 0.055(3) 0.010(3) -0.002(3) -0.017(3) C14 0.049(3) 0.036(2) 0.040(2) -0.009(2) -0.001(2) 0.006(2) C15 0.080(4) 0.062(3) 0.068(4) -0.025(3) -0.016(3) 0.034(3) 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 Cu1 O1 . 1.975(3) yes Cu1 O4 9_666 1.979(3) yes Cu1 O3 . 1.984(3) yes Cu1 O2 9_666 1.987(3) yes Cu1 N1 . 2.150(3) yes Cu1 Cu1 9_666 2.6536(10) ? O1 C12 . 1.257(5) ? O2 C12 . 1.259(5) ? O2 Cu1 9_666 1.987(3) ? O3 C14 . 1.260(5) ? O4 C14 . 1.250(5) ? O4 Cu1 9_666 1.979(3) ? N1 C5 . 1.340(5) ? N1 C1 . 1.339(5) ? C1 C2 . 1.369(5) ? C1 H1 . 0.9300 ? C2 C3 . 1.399(5) ? C2 H2 . 0.9300 ? C3 C4 . 1.404(5) ? C3 C6 . 1.488(5) ? C4 C5 . 1.384(5) ? C4 H4 . 0.9300 ? C5 H5 . 0.9300 ? C6 C7 . 1.395(6) ? C6 C11 . 1.403(6) ? C7 C8 . 1.378(6) ? C7 H7 . 0.9300 ? C8 C9 . 1.383(7) ? C8 H8 . 0.9300 ? C9 C10 . 1.375(7) ? C9 H9 . 0.9300 ? C10 C11 . 1.379(6) ? C10 H10 . 0.9300 ? C11 H11 . 0.9300 ? C12 C13 . 1.498(6) ? C13 H13A . 0.9600 ? C13 H13B . 0.9600 ? C13 H13C . 0.9600 ? C14 C15 . 1.509(6) ? C15 H15A . 0.9600 ? C15 H15B . 0.9600 ? C15 H15C . 0.9600 ?