#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008498.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_2008498 loop_ _publ_author_name 'Weiming Bu' 'Ling Ye' 'Qiang Xu' 'Xianhe Bu' 'Guangdi Yang' 'Yuguo Fan' _publ_section_title ; Bis(\m-azido-N^1^:N^1^)bis{[2-(1,5-diazacyclooct-1-yl-N,N'-methyl)phenolato-O]- copper(II)} ; _journal_name_full 'Acta Crystallographica Section C' _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cu2 (C13 H19 N2 O)2 (N3)2]' _chemical_formula_moiety 'C26 H38 Cu2 N10 O2' _chemical_formula_sum 'C26 H38 Cu2 N10 O2' _chemical_formula_weight 649.74 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 103.662(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.1864(6) _cell_length_b 18.141(2) _cell_length_c 9.3307(7) _cell_measurement_temperature 293(2) _cell_volume 1346.5(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.603 _refine_ls_R_factor_obs .041 _refine_ls_wR_factor_obs .050 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2008498 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' 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 Cu .0315(2) .0231(2) .0292(2) .0007(2) .0118(2) .0051(2) O1 .0362(14) .0272(12) .0309(12) .0040(10) .0112(10) .0038(9) N1 .0275(15) .0268(14) .0272(14) -.0037(12) .0073(12) .0026(11) N2 .034(2) .0221(13) .0292(14) -.0005(12) .0059(12) .0018(11) N3 .039(2) .0251(13) .0277(14) -.0056(13) .0089(12) -.0042(11) N4 .030(2) .0304(15) .0267(14) -.0021(12) .0075(12) .0007(12) N5 .056(2) .038(2) .045(2) -.004(2) .016(2) -.0160(15) C1 .050(2) .020(2) .043(2) -.002(2) .012(2) -.001(2) C2 .049(2) .027(2) .046(2) -.016(2) .008(2) -.004(2) C3 .042(2) .031(2) .045(2) -.011(2) .010(2) .009(2) C4 .036(2) .032(2) .036(2) .003(2) .003(2) .006(2) C5 .050(2) .043(2) .031(2) .008(2) .009(2) .013(2) C6 .041(2) .047(2) .026(2) .005(2) .009(2) .006(2) C7 .030(2) .042(2) .031(2) -.004(2) .0094(15) .005(2) C8 .024(2) .038(2) .031(2) .0037(15) .0028(14) .0031(14) C9 .023(2) .032(2) .031(2) .0047(14) .0034(14) .0017(14) C10 .033(2) .033(2) .050(2) .005(2) .011(2) .001(2) C11 .039(2) .038(2) .062(3) .013(2) .010(2) -.014(2) C12 .040(2) .057(3) .049(2) .016(2) .015(2) -.014(2) C13 .034(2) .057(3) .038(2) .010(2) .015(2) .005(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu .37671(5) .47262(2) .59373(4) .02715(14) Uani d . 1 . Cu O1 .2533(3) .56260(12) .5520(2) .0309(5) Uani d . 1 . O N1 .2312(3) .42677(14) .7241(3) .0270(6) Uani d . 1 . N N2 .5286(4) .38564(14) .6455(3) .0286(6) Uani d . 1 . N HN2 .61114 .39124 .59750 .028 Uiso d . 1 . H N3 .3854(4) .46395(14) .3633(3) .0304(6) Uani d . 1 . N N4 .3767(3) .40788(15) .2936(3) .0288(6) Uani d . 1 . N N5 .3647(5) .3547(2) .2250(4) .0460(8) Uani d . 1 . N C1 .4438(5) .3138(2) .5950(4) .0376(8) Uani d . 1 . C H1A .4831 .2795 .6685 .043 Uiso d . 1 . H H1B .4816 .2966 .5060 .028 Uiso d . 1 . H C2 .2543(5) .3192(2) .5589(5) .0413(9) Uani d . 1 . C H2A .2150 .3435 .4737 .041 Uiso d . 1 . H H2B .2087 .2765 .5353 .054 Uiso d . 1 . H C3 .1729(5) .3501(2) .6751(5) .0392(9) Uani d . 1 . C H3A .0376 .3559 .6351 .052 Uiso d . 1 . H H3B .1866 .3220 .7519 .042 Uiso d . 1 . H C4 .6100(5) .3868(2) .8060(4) .0354(8) Uani d . 1 . C H4A .6632 .4320 .8265 .020 Uiso d . 1 . H H4B .6971 .3484 .8237 .037 Uiso d . 1 . H C5 .4878(5) .3746(2) .9029(4) .0415(9) Uani d . 1 . C H5A .5526 .3817 1.0100 .057 Uiso d . 1 . H H5B .4502 .3215 .8882 .048 Uiso d . 1 . H C6 .3388(5) .4270(2) .8786(4) .0379(8) Uani d . 1 . C H6A .3736 .4772 .9061 .033 Uiso d . 1 . H H6B .2650 .4141 .9437 .049 Uiso d . 1 . H C7 .0795(4) .4739(2) .7188(4) .0339(8) Uani d . 1 . C H7A .0087 .4654 .6160 .036 Uiso d . 1 . H H7B .0203 .4497 .7867 .056 Uiso d . 1 . H C8 .1136(4) .5539(2) .7499(4) .0316(7) Uani d . 1 . C C9 .1955(4) .5948(2) .6581(4) .0294(7) Uani d . 1 . C C10 .2092(5) .6714(2) .6792(4) .0386(9) Uani d . 1 . C H10 .2682 .6985 .6272 .047 Uiso d . 1 . H C11 .1464(5) .7057(2) .7876(5) .0468(10) Uani d . 1 . C H11 .1572 .7568 .7946 .045 Uiso d . 1 . H C12 .0691(5) .6656(3) .8771(5) .0479(11) Uani d . 1 . C H12 .0333 .6869 .9437 .040 Uiso d . 1 . H C13 .0534(5) .5904(2) .8573(4) .0418(9) Uani d . 1 . C H13 -.0073 .5608 .9036 .052 Uiso d . 1 . H 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 Cu O1 . 1.911(2) yes Cu N2 . 1.996(3) yes Cu N1 . 2.067(3) yes Cu N3 . 2.174(3) yes Cu N3 3_666 2.215(3) yes O1 C9 . 1.328(4) no N1 C7 . 1.499(4) no N1 C6 . 1.501(4) no N1 C3 . 1.506(4) no N2 C4 . 1.489(4) no N2 C1 . 1.499(4) no N3 N4 . 1.200(4) yes N3 Cu 3_666 2.215(3) yes N4 N5 . 1.150(4) yes C1 C2 . 1.511(6) no C2 C3 . 1.509(6) no C4 C5 . 1.515(5) no C5 C6 . 1.520(5) no C7 C8 . 1.492(5) no C8 C13 . 1.386(5) no C8 C9 . 1.417(5) no C9 C10 . 1.404(5) no C10 C11 . 1.386(5) no C11 C12 . 1.370(6) no C12 C13 . 1.379(6) no