#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005281.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_2005281 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 1901 _journal_page_last 1903 _publ_section_title ; Aqua[bis(3-aminopropyl)amine-N,N',N''](glutarato-O)copper(II) Tetrahydrate ; _chemical_formula_iupac '[Cu1 (C5 H6 O4)(C6 H17 N3)(H2 O1)] , 4H2 O1' _chemical_formula_moiety 'C11 H25 Cu N3 O5, 4(H2 O1)' _chemical_formula_sum 'C11 H33 Cu N3 O9' _chemical_formula_structural 'Cu (C6 H17 N3) (C5 H6 O4) 5(H 2 O)' _chemical_formula_weight 414.94 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.3934(8) _cell_length_b 10.009(1) _cell_length_c 11.954(1) _cell_angle_alpha 71.137(8) _cell_angle_beta 94.378(8) _cell_angle_gamma 93.974(9) _cell_volume 946.5(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_meas 1.46(2) _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 1 .16323(3) .38586(3) .19975(2) .02948(8) O1 1 .0367(2) .2759(2) .1047(1) .0348(3) O2 1 -0.1087(3) .1517(2) .2524(2) .0620(6) O3 1 -0.5159(2) -0.2351(2) .1527(2) .0473(4) O4 1 -0.4560(2) -0.2923(2) -.0018(2) .0416(4) O5 1 .2896(2) .5200(2) .0125(1) .0381(3) H51 1 .3620(2) .5797(2) .0112(1) .046 H52 1 .3335(2) .4666(2) .0047(1) .046 O6 1 .0048(3) .2493(2) .4348(2) .0789(7) H61 1 -.0229(3) .2282(2) .3813(2) .094 H62 1 .0909(3) .1948(2) .4820(2) .094 O7 1 .5124(3) .1761(3) .6409(2) .0759(7) H71 1 .5219(3) .1706(3) .7054(2) .091 H72 1 .4443(3) .1479(3) .6264(2) .091 O8 1 .2326(3) .0711(2) .5715(2) .0654(6) H81 1 .1971(3) .0200(2) .6263(2) .079 H82 1 .2447(3) .0322(2) .5213(2) .079 O9 1 .2229(3) -.0652(2) .4060(2) .0784(7) H91 1 .1622(3) -0.1227(2) .4379(2) .094 H92 1 .3106(3) -0.1070(2) .4209(2) .094 N1 1 .3170(2) .2308(2) .2347(2) .0352(4) H1 1 .3410(2) .2397(2) .1634(2) .042 H2 1 .2607(2) .1514(2) .2656(2) .042 N2 1 .2919(2) .5052(2) .2876(2) .0333(4) H3 1 .3323(2) .5687(2) .2365(2) .04 N3 1 -.0132(2) .5203(2) .1533(2) .0365(4) H4 1 -.0816(2) .4788(2) .1299(2) .044 H5 1 .0182(2) .5839(2) .0906(2) .044 C1 1 .4700(3) .2236(3) .3065(2) .0450(5) H1A 1 .5472(3) .1781(3) .2763(2) .054 H1B 1 .4529(3) .1663(3) .3877(2) .054 C2 1 .5366(3) .3680(3) .3043(2) .0474(6) H2A 1 .6422(3) .3590(3) .3443(2) .057 H2B 1 .5483(3) .4263(3) .2226(2) .057 C3 1 .4338(3) .4411(3) .3621(2) .0471(6) H3A 1 .3979(3) .3732(3) .4350(2) .056 H3B 1 .4986(3) .5147(3) .3828(2) .056 C4 1 .1962(3) .5662(3) .3574(2) .0435(5) H4A 1 .2680(3) .6198(3) .3964(2) .052 H4B 1 .1459(3) .4896(3) .4186(2) .052 C5 1 .0687(3) .6611(3) .2844(2) .0505(6) H5A 1 .1170(3) .7311(3) .2176(2) .061 H5B 1 .0265(3) .7109(3) .3323(2) .061 C6 1 -.0677(3) .5829(3) .2388(2) .0460(5) H6A 1 -0.1123(3) .5086(3) .3047(2) .055 H6B 1 -0.1512(3) .6476(3) .2010(2) .055 C7 1 -.0690(2) .1813(2) .1497(2) .0315(4) C8 1 -0.1495(3) .1076(2) .0663(2) .0360(5) H8A 1 -.0666(3) .0788(2) .0279(2) .043 H8B 1 -0.2113(3) .1761(2) .0052(2) .043 C9 1 -0.2596(2) -.0213(2) .1202(2) .0332(4) H9A 1 -0.2038(2) -.0870(2) .1875(2) .04 H9B 1 -0.3527(2) .0077(2) .1482(2) .04 C10 1 -0.3127(2) -.0943(2) .0292(2) .0323(4) H10A 1 -0.2187(2) -0.1292(2) .0074(2) .039 H10B 1 -0.3555(2) -.0237(2) -.0413(2) .039 C11 1 -0.4368(2) -0.2166(2) .0652(2) .0293(4) _cod_database_code 2005281