data_2012424 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m12 _journal_page_last m13 _publ_section_title ; Diazido \m~1,3~-azidotetra(1,10-phenanthroline) dicopper(II) azide tetrahydrate ; loop_ _publ_author_name 'Cheng, Ya-Qian' 'Hu, Mao-Lin' 'Wang, Shun' 'Ye, Ming-De' _chemical_formula_moiety 'C48 H32 Cu2 N17,N3,4(H2O)' _chemical_formula_sum 'C48 H40 Cu2 N20 O4' _chemical_formula_iupac '[Cu2(C12H8N2)4(N3)3],N3,4H2O' _chemical_formula_weight 1088.08 _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 8.676(5) _cell_length_b 11.843(8) _cell_length_c 12.279(8) _cell_angle_alpha 80.810(10) _cell_angle_beta 71.740(10) _cell_angle_gamma 84.600(10) _cell_volume 1181.4(13) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.529 _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 .12897(5) .26244(4) .36525(3) .04023(16) Uani d . 1 . . Cu N1 .0460(4) .0373(3) .4007(4) .0671(10) Uani d . 1 . . N N2 .0000 .0000 .5000 .0552(12) Uani d S 1 . . N N3 -.1025(4) .3100(3) .4176(3) .0519(8) Uani d . 1 . . N N4 -.1658(4) .3764(3) .3619(3) .0631(9) Uani d . 1 . . N N5 -.2339(7) .4393(6) .3104(4) .143(3) Uani d . 1 . . N N6 .1401(3) .2288(2) .5283(2) .0378(6) Uani d . 1 . . N N7 .3610(3) .1903(2) .3309(2) .0373(6) Uani d . 1 . . N N8 .2513(4) .4353(3) .3252(2) .0444(7) Uani d . 1 . . N N9 .1444(3) .3108(3) .1971(2) .0414(7) Uani d . 1 . . N N10 .1188(7) -.0298(6) .0179(4) .122(2) Uani d . 1 . . N N11 .0000 .0000 .0000 .0647(13) Uani d S 1 . . N C1 .0247(4) .2452(3) .6260(3) .0485(9) Uani d . 1 . . C H1A -.0821 .2713 .6225 .080 Uiso d R 1 . . H C2 .0546(5) .2263(4) .7328(3) .0570(10) Uani d . 1 . . C H2A -.0317 .2387 .8019 .080 Uiso d R 1 . . H C3 .2056(5) .1903(4) .7385(3) .0540(10) Uani d . 1 . . C H3A .2275 .1768 .8115 .080 Uiso d R 1 . . H C4 .3316(4) .1724(3) .6369(3) .0410(8) Uani d . 1 . . C C5 .2910(4) .1926(3) .5339(3) .0346(7) Uani d . 1 . . C C6 .4114(4) .1739(3) .4268(3) .0362(7) Uani d . 1 . . C C7 .5701(4) .1392(3) .4262(3) .0417(8) Uani d . 1 . . C C8 .6827(4) .1209(3) .3181(3) .0511(9) Uani d . 1 . . C H8A .7940 .0989 .3124 .080 Uiso d R 1 . . H C9 .6312(5) .1356(3) .2223(4) .0568(10) Uani d . 1 . . C H9A .7068 .1222 .1490 .080 Uiso d R 1 . . H C10 .4690(4) .1699(3) .2317(3) .0478(9) Uani d . 1 . . C H10A .4347 .1794 .1635 .080 Uiso d R 1 . . H C11 .6092(4) .1214(3) .5328(4) .0500(9) Uani d . 1 . . C H11A .7185 .0980 .5321 .080 Uiso d R 1 . . H C12 .4942(5) .1366(3) .6333(3) .0486(9) Uani d . 1 . . C H12A .5231 .1235 .7038 .080 Uiso d R 1 . . H C13 .3111(5) .4915(3) .3864(4) .0535(10) Uani d . 1 . . C H13A .2973 .4614 .4661 .080 Uiso d R 1 . . H C14 .3920(5) .5926(4) .3411(4) .0611(11) Uani d . 1 . . C H14A .4371 .6297 .3874 .080 Uiso d R 1 . . H C15 .4093(5) .6377(4) .2294(4) .0635(11) Uani d . 1 . . C H15A .4631 .7082 .1976 .080 Uiso d R 1 . . H C16 .3453(4) .5814(3) .1606(3) .0509(9) Uani d . 1 . . C C17 .2696(4) .4784(3) .2130(3) .0411(8) Uani d . 1 . . C C18 .2102(4) .4137(3) .1462(3) .0414(8) Uani d . 1 . . C C19 .2197(4) .4579(3) .0306(3) .0500(9) Uani d . 1 . . C C20 .1561(5) .3930(4) -.0302(3) .0604(11) Uani d . 1 . . C H20A .1618 .4198 -.1094 .080 Uiso d R 1 . . H C21 .0873(5) .2920(4) .0232(3) .0581(11) Uani d . 1 . . C H21A .0408 .2481 -.0170 .080 Uiso d R 1 . . H C22 .0854(4) .2528(4) .1366(3) .0487(9) Uani d . 1 . . C H22A .0384 .1809 .1731 .080 Uiso d R 1 . . H C23 .2941(5) .5659(4) -.0181(4) .0649(12) Uani d . 1 . . C H23A .3033 .5950 -.0974 .080 Uiso d R 1 . . H C24 .3527(5) .6238(4) .0438(4) .0638(12) Uani d . 1 . . C H24A .3996 .6962 .0095 .080 Uiso d R 1 . . H O1W .2627(4) -.0484(4) .1944(3) .0935(11) Uani d . 1 . . O H1WA .2658 .0061 .1292 .080 Uiso d R 1 . . H H1WB .2623 -.0157 .2594 .080 Uiso d R 1 . . H O2W .5689(4) -.1273(3) .0509(3) .0857(10) Uani d . 1 . . O H2WA .6443 -.0694 .0268 .080 Uiso d R 1 . . H H2WB .4693 -.1006 .0989 .080 Uiso d 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 .0360(2) .0507(3) .0323(2) .00122(18) -.00952(17) -.00420(18) N1 .056(2) .072(3) .077(3) .0026(19) -.020(2) -.024(2) N2 .033(2) .056(3) .085(4) .008(2) -.024(3) -.030(3) N3 .0397(17) .067(2) .0435(17) .0062(15) -.0103(14) -.0003(16) N4 .054(2) .082(3) .0475(19) .0219(19) -.0130(17) -.0117(18) N5 .128(5) .191(6) .084(3) .094(4) -.036(3) .007(4) N6 .0369(15) .0404(16) .0351(15) -.0008(12) -.0097(12) -.0051(12) N7 .0365(15) .0392(16) .0332(15) -.0031(12) -.0057(12) -.0055(12) N8 .0482(17) .0431(17) .0418(17) -.0021(13) -.0136(14) -.0059(13) N9 .0379(15) .0498(18) .0357(15) .0014(13) -.0111(12) -.0054(13) N10 .088(4) .198(7) .072(3) .020(4) -.022(3) -.016(3) N11 .071(4) .075(4) .042(3) .002(3) -.006(3) -.017(2) C1 .040(2) .060(2) .039(2) .0023(17) -.0048(16) -.0067(17) C2 .056(2) .076(3) .034(2) .006(2) -.0069(17) -.0130(19) C3 .063(3) .064(3) .038(2) -.002(2) -.0195(18) -.0100(18) C4 .048(2) .0357(19) .044(2) -.0021(15) -.0187(16) -.0062(15) C5 .0384(18) .0307(17) .0352(17) -.0040(13) -.0106(14) -.0061(13) C6 .0342(17) .0298(17) .0440(19) -.0029(13) -.0110(15) -.0045(14) C7 .0355(18) .0356(19) .053(2) -.0043(14) -.0114(16) -.0048(15) C8 .038(2) .048(2) .062(3) -.0009(16) -.0087(18) -.0068(18) C9 .049(2) .053(2) .053(2) -.0005(18) .0068(19) -.0087(19) C10 .046(2) .050(2) .042(2) -.0022(17) -.0046(16) -.0062(16) C11 .041(2) .045(2) .071(3) -.0026(16) -.0274(19) -.0080(19) C12 .056(2) .044(2) .055(2) -.0006(17) -.0288(19) -.0082(17) C13 .058(2) .048(2) .056(2) .0011(19) -.0187(19) -.0131(18) C14 .065(3) .050(2) .072(3) -.006(2) -.020(2) -.016(2) C15 .060(3) .043(2) .078(3) -.0114(19) -.007(2) -.005(2) C16 .047(2) .042(2) .052(2) .0039(17) -.0026(18) -.0012(17) C17 .0364(18) .040(2) .0398(19) .0062(15) -.0048(15) -.0048(15) C18 .0326(17) .050(2) .0363(18) .0100(15) -.0070(14) -.0039(16) C19 .044(2) .061(2) .0365(19) .0122(18) -.0080(16) .0009(17) C20 .060(3) .082(3) .036(2) .022(2) -.0153(19) -.009(2) C21 .056(2) .080(3) .043(2) .015(2) -.0188(19) -.024(2) C22 .043(2) .062(2) .044(2) .0039(17) -.0163(17) -.0144(18) C23 .065(3) .066(3) .044(2) .015(2) -.002(2) .010(2) C24 .064(3) .050(3) .060(3) -.001(2) -.004(2) .012(2) O1W .065(2) .132(3) .088(2) .003(2) -.0223(19) -.037(2) O2W .076(2) .074(2) .086(2) -.0002(17) -.0029(18) .0050(18) 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 N3 . 1.964(3) yes Cu1 N6 . 2.009(3) yes Cu1 N9 . 2.018(3) yes Cu1 N7 . 2.054(3) yes Cu1 N8 . 2.306(3) yes Cu1 N1 . 2.759(4) yes N1 N2 . 1.182(4) no N1 O1W . 2.908(5) yes N2 N1 2_556 1.182(4) no N3 N4 . 1.171(4) no N4 N5 . 1.142(5) no N6 C1 . 1.329(4) no N6 C5 . 1.358(4) no N7 C10 . 1.325(4) no N7 C6 . 1.360(4) no N8 C13 . 1.321(5) no N8 C17 . 1.355(4) no N9 C22 . 1.325(5) no N9 C18 . 1.366(5) no N10 N11 . 1.133(6) no N10 O1W . 2.792(6) no N11 N10 2 1.133(6) no C1 C2 . 1.396(5) no C2 C3 . 1.358(6) no C3 C4 . 1.408(5) no C4 C5 . 1.396(5) no C4 C12 . 1.424(5) no C5 C6 . 1.435(5) no C6 C7 . 1.397(5) no C7 C8 . 1.416(5) no C7 C11 . 1.431(5) no C8 C9 . 1.365(6) no C9 C10 . 1.402(5) no C9 N10 2_655 3.411(7) no C11 C12 . 1.348(5) no C13 C14 . 1.392(6) no C14 C15 . 1.358(6) no C15 C16 . 1.417(6) no C16 C17 . 1.403(5) no C16 C24 . 1.426(6) no C17 C18 . 1.437(5) no C18 C19 . 1.412(5) no C19 C20 . 1.405(6) no C19 C23 . 1.442(6) no C20 C21 . 1.363(6) no C21 C22 . 1.391(5) no C23 C24 . 1.335(6) no O1W O2W . 2.857(5) yes