#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005040.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_2005040 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1407 _journal_page_last 1410 _publ_section_title ; Dichloro(di-2-pyridylamine-N,N')copper(II) ; _chemical_formula_iupac '[Cu1 Cl2 (C10 H9 N3)]' _chemical_formula_sum 'C10 H9 Cl2 Cu N3' _chemical_formula_weight 305.64 _symmetry_cell_setting 'monoclinic' _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 14.664(13) _cell_length_b 7.697(8) _cell_length_c 5.080(5) _cell_angle_alpha 90 _cell_angle_beta 96.710(10) _cell_angle_gamma 90 _cell_volume 569.4(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.783 _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 Cu1 1 0 0 0 .0363(5) Cl1 1 .1121(2) .1910(3) -.0581(4) .0479(7) N1 1 -.0699(3) -0.1717(9) -0.2217(10) .0283(14) N2 1 0 -0.4147(12) 0 .034(2) H2B 1 0 -0.5316(12) 0 .080 C1 1 -0.1273(5) -0.1101(13) -0.4288(15) .042(2) H1A 1 -0.1359(5) .0134(13) -0.4405(15) .080 C2 1 -0.1732(5) -0.2105(15) -0.6157(14) .041(2) H2A 1 -0.2130(5) -0.1614(15) -0.7601(14) .061 C3 1 -0.1619(5) -0.3913(14) -0.5960(15) .040(2) H3A 1 -0.1940(5) -0.4682(14) -0.7237(15) .032 C4 1 -0.1032(5) -0.4557(12) -0.3909(15) .042(2) H4A 1 -.0937(5) -0.5787(12) -0.3723(15) .033 C5 1 -.0572(5) -0.3465(11) -0.2044(14) .033(2)