data_2200540 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m328 _journal_page_last m330 _publ_section_title ; \m-Succinato-bis[aquanitrato(1,10-phenanthroline)copper(II)] ; loop_ _publ_author_name 'Long, La-Sheng' 'Wang, Peng-Ju' 'Chen, Xiao-Yun' 'Fang, Xue-Ming' 'Ng, Seik Weng' _chemical_formula_moiety 'C28 H24 Cu2 N6 O12' _chemical_formula_sum 'C28 H24 Cu2 N6 O12' _chemical_formula_iupac '[Cu2 (C4 H4 O4) (N O3)2 (C12 H8 N2)2 (H2 O)2]' _chemical_formula_weight 763.61 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.9400(10) _cell_length_b 10.351(2) _cell_length_c 10.857(2) _cell_angle_alpha 69.72(3) _cell_angle_beta 81.28(3) _cell_angle_gamma 75.75(3) _cell_volume 707.1(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.793 _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 .65020(10) .08976(6) .36415(6) .0297(2) Uani d . 1 . . Cu O1 .5357(6) .2694(3) .3883(3) .0380(10) Uani d . 1 . . O O2 .6231(6) .2392(3) .5867(3) .0450(10) Uani d . 1 . . O O3 .9797(6) .1662(3) .3173(4) .0450(10) Uani d . 1 . . O O4 .8967(7) .3609(4) .1595(4) .0650(10) Uani d . 1 . . O O5 1.0398(9) .3593(5) .3205(5) .081(2) Uani d . 1 . . O O1w .6898(5) -.0011(3) .5547(3) .0310(10) Uani d . 1 . . O N1 .5800(6) .1714(4) .1755(4) .0300(10) Uani d . 1 . . N N2 .7751(6) -.0800(4) .3097(4) .0300(10) Uani d . 1 . . N N3 .9717(7) .2993(4) .2643(4) .0380(10) Uani d . 1 . . N C1 .4775(8) .2977(5) .1135(5) .0350(10) Uani d . 1 . . C C2 .4601(9) .3422(5) -.0231(5) .0420(10) Uani d . 1 . . C C3 .5521(8) .2574(5) -.0938(5) .0400(10) Uani d . 1 . . C C4 .6587(7) .1208(5) -.0300(5) .0330(10) Uani d . 1 . . C C5 .7555(8) .0196(6) -.0939(5) .0400(10) Uani d . 1 . . C C6 .8453(8) -.1113(6) -.0239(5) .0430(10) Uani d . 1 . . C C7 .8522(7) -.1534(5) .1147(5) .0330(10) Uani d . 1 . . C C8 .9410(8) -.2886(5) .1945(6) .0410(10) Uani d . 1 . . C C9 .9458(8) -.3146(5) .3253(5) .0410(10) Uani d . 1 . . C C10 .8657(8) -.2099(5) .3808(5) .0380(10) Uani d . 1 . . C C11 .7683(7) -.0551(5) .1796(5) .0280(10) Uani d . 1 . . C C12 .6650(7) .0838(5) .1063(4) .0260(10) Uani d . 1 . . C C13 .5588(8) .3146(5) .4784(5) .0320(10) Uani d . 1 . . C C14 .5011(9) .4724(5) .4451(5) .0400(10) Uani d . 1 . . C H1w1 .7031 .0657 .5956 .037 Uiso calc R 1 . . H H1w2 .8046 -.0788 .5705 .037 Uiso calc R 1 . . H H1 .4158 .3581 .1609 .041 Uiso calc R 1 . . H H2 .3847 .4306 -.0646 .051 Uiso calc R 1 . . H H3 .5455 .2889 -.1846 .048 Uiso calc R 1 . . H H5 .7564 .0444 -.1849 .048 Uiso calc R 1 . . H H6 .9044 -.1759 -.0676 .051 Uiso calc R 1 . . H H8 .9961 -.3595 .1576 .049 Uiso calc R 1 . . H H9 1.0036 -.4040 .3781 .049 Uiso calc R 1 . . H H10 .8746 -.2298 .4703 .045 Uiso calc R 1 . . H H14a .5931 .5138 .3741 .048 Uiso calc R 1 . . H H14b .3694 .5041 .4122 .048 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 .0427(4) .0208(3) .0245(3) .0004(3) -.0074(3) -.0087(2) O1 .056(2) .024(2) .033(2) .003(2) -.013(2) -.013(2) O2 .073(3) .026(2) .035(2) .003(2) -.021(2) -.012(2) O3 .047(2) .023(2) .060(2) .003(2) -.016(2) -.008(2) O4 .086(4) .045(2) .050(3) .003(2) -.029(2) -.002(2) O5 .142(5) .045(3) .065(3) -.031(3) -.044(3) -.008(2) O1w .042(2) .022(2) .027(2) -.001(2) -.005(2) -.0090(10) N1 .033(2) .024(2) .031(2) -.006(2) -.008(2) -.006(2) N2 .037(2) .026(2) .029(2) -.005(2) -.003(2) -.010(2) N3 .041(3) .032(2) .037(3) .001(2) -.005(2) -.010(2) C1 .042(3) .022(2) .038(3) .001(2) -.014(2) -.007(2) C2 .051(4) .029(3) .043(3) -.011(3) -.017(3) .001(2) C3 .054(4) .040(3) .028(3) -.019(3) -.015(3) -.001(2) C4 .028(3) .042(3) .030(3) -.018(2) .001(2) -.006(2) C5 .047(3) .057(4) .026(3) -.026(3) .002(2) -.019(3) C6 .040(3) .057(4) .044(3) -.016(3) .006(3) -.032(3) C7 .025(3) .039(3) .044(3) -.011(2) .006(2) -.024(2) C8 .040(3) .033(3) .059(4) -.002(2) -.001(3) -.030(3) C9 .042(3) .025(3) .052(3) .002(2) -.010(3) -.012(2) C10 .045(3) .024(3) .040(3) .004(2) -.015(3) -.009(2) C11 .029(3) .030(3) .030(3) -.010(2) -.003(2) -.012(2) C12 .025(3) .030(3) .028(2) -.010(2) -.003(2) -.010(2) C13 .042(3) .027(3) .027(3) -.001(2) -.003(2) -.011(2) C14 .061(4) .018(2) .036(3) .005(2) -.014(3) -.006(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 Cu1 O1 . 1.925(3) yes Cu1 O3 . 2.525(4) yes Cu1 O1w . 1.984(3) yes Cu1 O1w 2_656 2.657(4) yes Cu1 N1 . 2.012(4) yes Cu1 N2 . 2.001(4) yes O1 C13 . 1.267(5) no O2 C13 . 1.242(6) no O3 N3 . 1.287(5) no O4 N3 . 1.219(5) no O5 N3 . 1.215(6) no N1 C1 . 1.320(6) no N1 C12 . 1.346(6) no N2 C10 . 1.346(6) no N2 C11 . 1.352(6) no C1 C2 . 1.406(7) no C2 C3 . 1.345(8) no C3 C4 . 1.410(7) no C4 C12 . 1.398(6) no C4 C5 . 1.431(7) no C5 C6 . 1.348(8) no C6 C7 . 1.419(7) no C7 C11 . 1.397(6) no C7 C8 . 1.410(7) no C8 C9 . 1.354(7) no C9 C10 . 1.379(7) no C11 C12 . 1.445(7) no C13 C14 . 1.507(6) no C14 C14 2_666 1.487(9) no O1w H1w1 . .9700 no O1w H1w2 . .9700 no C1 H1 . .9300 no C2 H2 . .9300 no C3 H3 . .9300 no C5 H5 . .9300 no C6 H6 . .9300 no C8 H8 . .9300 no C9 H9 . .9300 no C10 H10 . .9300 no C14 H14a . .9700 no C14 H14b . .9700 no