#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005686.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_2005686 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2752 _journal_page_last 2754 _publ_section_title ; A \m-Oxamidato-Bridged Dinuclear Copper(II) Complex ; _chemical_formula_iupac '[Cu2 (C6 H12 N4 O2) (C8 H6 N2)2 (H2 O)2] (Cl O4)2' _chemical_formula_moiety 'C11 H14 Cu N4 O2 , Cl O4' _chemical_formula_sum 'C11 H14 Cl Cu N4 O6' _[local]_cod_chemical_formula_sum_orig 'C11 H14 O6 N4 Cl Cu' _chemical_formula_weight 397.26 _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 6.936(2) _cell_length_b 9.747(3) _cell_length_c 12.057(1) _cell_angle_alpha 101.81(1) _cell_angle_beta 102.65(2) _cell_angle_gamma 112.03(1) _cell_volume 699.2(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.892 _cell_measurement_temperature 293(1) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Cu -.14962(5) .10383(3) -.17221(2) 1.989(6) O1 .1176(4) .3298(3) -.1253(2) 4.76(6) N11 -.2035(3) .0290(2) -.3485(2) 2.09(4) N1 -.3559(3) .2187(2) -.1643(2) 2.48(4) C2 -.4344(4) .2054(3) -.0605(2) 3.07(6) C3 -.2584(4) .2092(3) .0410(2) 2.27(5) N4 -.1453(3) .1186(2) -.0107(2) 2.21(4) C5 -.0501(3) .0405(3) .0402(2) 1.94(5) O51 -.0317(3) .0236(2) .1436(1) 2.30(3) O103 .2834(6) .4552(3) .1229(3) 10.7(1) Cl .4084(1) .41754(7) .21281(6) 3.40(2) O101 .3973(3) .2678(2) .1740(2) 4.34(5) O102 .3451(6) .4395(4) .3150(3) 10.3(1) O104 .6141(5) .5105(4) .2425(3) 8.9(1) N14 -.2970(3) -.1115(2) -.5905(2) 2.72(5) C12 -.2476(4) -.1144(3) -.3890(2) 2.39(5) C13 -.2972(4) -.1843(3) -.5107(2) 2.67(6) C15 -.2475(4) .0379(3) -.5505(2) 2.24(5) C16 -.2038(3) .1106(3) -.4293(2) 2.01(5) C17 -.1623(4) .2643(3) -.3937(2) 2.64(6) C18 -.1655(4) .3410(3) -.4769(2) 3.21(6) C19 -.2023(5) .2702(3) -.5961(2) 3.40(6) C20 -.2423(4) .1220(3) -.6331(2) 3.07(6) H17 -.143(6) .310(4) -.314(3) 4.0 H12 -.244(6) -.171(4) -.334(3) 4.0 H31 -.306(6) .172(4) .102(3) 4.0 H20 -.263(6) .073(4) -.713(3) 4.0 HN12 -.290(6) .312(4) -.154(3) 4.0 HN11 -.450(6) .202(4) -.227(3) 4.0 H19 -.195(6) .326(4) -.648(3) 4.0 H21 -.545(6) .108(4) -.082(3) 4.0 H13 -.331(6) -.284(4) -.538(3) 4.0 H22 -.481(6) .287(4) -.037(3) 4.0 H18 -.153(6) .435(4) -.456(3) 4.0 HW11 .174(6) .370(4) -.058(3) 4.0 HW12 .195(6) .366(4) -.157(3) 4.0 H32 -.174(6) .303(4) .073(3) 4.0 _cod_database_code 2005686