#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013948.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_2013948 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m205 _journal_page_last m207 _publ_section_title ; Chloro(histamine)(1,10-phenanthroline)copper(II) chloride monohydrate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name "Bivi\'an-Castro, Egla Y." "Bern\`es, Sylvain" "Escalante, Jaime" "Mendoza-D\'iaz, Guillermo" _chemical_formula_moiety 'C17 H17 Cl Cu N5 + , Cl - , H2 O' _chemical_formula_sum 'C17 H19 Cl2 Cu N5 O' _chemical_formula_iupac '[Cu Cl (C5 H9 N3) (C12 H8 N2)] Cl , H2 O' _chemical_formula_weight 443.81 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.2744(14) _cell_length_b 12.6490(11) _cell_length_c 17.760(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.621(7) _cell_angle_gamma 90.00 _cell_volume 3816.3(6) _cell_formula_units_Z 8 _cell_measurement_temperature 296.0(10) _exptl_crystal_density_diffrn 1.545 _diffrn_ambient_temperature 296.0(10) 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 0.244720(15) 0.46880(2) 0.627264(14) 0.04056(10) Uani d . 1 . . Cu Cl1 0.14405(3) 0.54257(5) 0.66187(4) 0.05477(16) Uani d . 1 . . Cl Cl2 0.10799(4) 0.17292(5) 0.50320(3) 0.05519(17) Uani d . 1 . . Cl O1 0.10750(15) 0.2930(2) 0.66279(13) 0.0912(7) Uani d . 1 . . O H1A 0.1247 0.3666 0.6668 0.137 Uiso d R 1 . . H H1B 0.1029 0.2733 0.6100 0.137 Uiso d R 1 . . H N1 0.31711(11) 0.45575(15) 0.74039(10) 0.0427(4) Uani d . 1 . . N C2 0.32395(15) 0.52384(19) 0.79922(14) 0.0504(6) Uani d . 1 . . C H2A 0.2885 0.5780 0.7959 0.060 Uiso calc R 1 . . H N3 0.38847(13) 0.50415(18) 0.86363(12) 0.0548(5) Uani d . 1 . . N H3A 0.4040 0.5388 0.9084 0.066 Uiso calc R 1 . . H C4 0.42560(14) 0.4198(2) 0.84650(14) 0.0517(6) Uani d . 1 . . C H4A 0.4723 0.3892 0.8807 0.062 Uiso calc R 1 . . H C5 0.38164(12) 0.38857(18) 0.76982(12) 0.0414(5) Uani d . 1 . . C C6 0.39192(13) 0.2982(2) 0.72057(14) 0.0513(6) Uani d . 1 . . C H6A 0.4251 0.2451 0.7566 0.062 Uiso calc R 1 . . H H6B 0.4186 0.3230 0.6857 0.062 Uiso calc R 1 . . H C7 0.31428(14) 0.24783(18) 0.66878(14) 0.0500(5) Uani d . 1 . . C H7A 0.3242 0.1807 0.6479 0.060 Uiso calc R 1 . . H H7B 0.2832 0.2342 0.7017 0.060 Uiso calc R 1 . . H N8 0.26978(11) 0.31793(15) 0.60039(11) 0.0438(4) Uani d . 1 . . N H8A 0.2239 0.2859 0.5720 0.053 Uiso calc R 1 . . H H8B 0.2972 0.3231 0.5676 0.053 Uiso calc R 1 . . H N9 0.18285(11) 0.49783(16) 0.50863(11) 0.0447(4) Uani d . 1 . . N C10 0.11063(14) 0.4623(2) 0.46528(15) 0.0557(6) Uani d . 1 . . C H10A 0.0856 0.4181 0.4901 0.067 Uiso calc R 1 . . H C11 0.07149(15) 0.4892(2) 0.38392(16) 0.0626(7) Uani d . 1 . . C H11A 0.0215 0.4626 0.3552 0.075 Uiso calc R 1 . . H C12 0.10727(16) 0.5546(2) 0.34717(15) 0.0596(7) Uani d . 1 . . C H12A 0.0817 0.5728 0.2930 0.072 Uiso calc R 1 . . H C13 0.18255(14) 0.5947(2) 0.39081(13) 0.0477(5) Uani d . 1 . . C C14 0.22366(17) 0.6675(2) 0.35811(15) 0.0577(7) Uani d . 1 . . C H14A 0.2002 0.6889 0.3044 0.069 Uiso calc R 1 . . H C15 0.29501(17) 0.7051(2) 0.40328(16) 0.0584(7) Uani d . 1 . . C H15A 0.3197 0.7530 0.3807 0.070 Uiso calc R 1 . . H C16 0.33399(14) 0.67254(18) 0.48610(15) 0.0478(5) Uani d . 1 . . C C17 0.40914(16) 0.7073(2) 0.53668(19) 0.0620(7) Uani d . 1 . . C H17A 0.4374 0.7535 0.5169 0.074 Uiso calc R 1 . . H C18 0.44040(16) 0.6730(2) 0.61482(19) 0.0628(7) Uani d . 1 . . C H18A 0.4905 0.6944 0.6484 0.075 Uiso calc R 1 . . H C19 0.39688(13) 0.6059(2) 0.64365(16) 0.0532(6) Uani d . 1 . . C H19A 0.4186 0.5845 0.6975 0.064 Uiso calc R 1 . . H N20 0.32584(10) 0.57059(16) 0.59859(11) 0.0428(4) Uani d . 1 . . N C21 0.29507(12) 0.60318(17) 0.52024(13) 0.0402(5) Uani d . 1 . . C C22 0.21826(13) 0.56329(18) 0.47211(13) 0.0403(5) Uani d . 1 . . C 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 0.03727(15) 0.04680(17) 0.03433(15) 0.00099(11) 0.00933(11) 0.00221(11) Cl1 0.0455(3) 0.0607(4) 0.0624(4) 0.0040(3) 0.0250(3) -0.0018(3) Cl2 0.0524(3) 0.0682(4) 0.0430(3) -0.0150(3) 0.0153(2) -0.0032(3) O1 0.1103(18) 0.0947(16) 0.0758(13) -0.0444(15) 0.0426(13) -0.0186(13) N1 0.0442(10) 0.0448(10) 0.0363(9) 0.0026(8) 0.0115(8) 0.0003(8) C2 0.0573(14) 0.0474(13) 0.0430(12) 0.0017(11) 0.0144(11) -0.0023(10) N3 0.0583(13) 0.0612(13) 0.0381(10) -0.0100(11) 0.0096(9) -0.0068(9) C4 0.0429(12) 0.0621(15) 0.0428(12) -0.0010(11) 0.0072(10) 0.0049(11) C5 0.0353(10) 0.0486(12) 0.0388(10) -0.0007(9) 0.0117(9) 0.0033(9) C6 0.0395(12) 0.0607(14) 0.0493(12) 0.0118(11) 0.0113(10) 0.0014(11) C7 0.0529(13) 0.0399(12) 0.0567(13) 0.0021(10) 0.0195(11) -0.0028(10) N8 0.0384(9) 0.0510(11) 0.0414(9) -0.0067(8) 0.0138(8) -0.0078(8) N9 0.0376(9) 0.0532(11) 0.0405(10) 0.0002(8) 0.0110(8) 0.0036(8) C10 0.0409(12) 0.0719(17) 0.0488(13) -0.0052(12) 0.0102(10) 0.0029(12) C11 0.0408(13) 0.0833(19) 0.0510(14) 0.0045(13) 0.0019(11) -0.0064(14) C12 0.0575(15) 0.0764(18) 0.0383(12) 0.0169(14) 0.0099(11) 0.0038(12) C13 0.0526(13) 0.0530(13) 0.0375(11) 0.0153(11) 0.0166(10) 0.0022(10) C14 0.0741(18) 0.0593(15) 0.0461(13) 0.0199(14) 0.0298(13) 0.0127(11) C15 0.0805(19) 0.0478(13) 0.0632(15) 0.0084(13) 0.0455(15) 0.0107(12) C16 0.0553(14) 0.0402(11) 0.0569(13) 0.0050(10) 0.0312(11) 0.0016(10) C17 0.0603(16) 0.0479(14) 0.092(2) -0.0078(12) 0.0447(15) 0.0010(14) C18 0.0443(13) 0.0601(16) 0.0811(19) -0.0113(12) 0.0196(13) -0.0030(14) C19 0.0412(12) 0.0554(14) 0.0573(14) -0.0021(11) 0.0115(11) 0.0027(12) N20 0.0373(9) 0.0464(10) 0.0425(9) -0.0021(8) 0.0121(8) 0.0022(8) C21 0.0420(11) 0.0387(11) 0.0450(11) 0.0048(9) 0.0219(9) 0.0002(9) C22 0.0407(11) 0.0429(11) 0.0387(10) 0.0070(9) 0.0162(9) 0.0006(9) 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 N1 . 1.9634(18) y Cu1 N9 . 2.0241(18) y Cu1 N8 . 2.0593(19) y Cu1 N20 . 2.1613(19) y Cu1 Cl1 . 2.3380(7) y O1 H1A . 0.9764 n O1 H1B . 0.9433 n N1 C2 . 1.324(3) n N1 C5 . 1.390(3) n C2 N3 . 1.329(3) n C2 H2A . 0.9300 n N3 C4 . 1.358(3) n N3 H3A . 0.8600 n C4 C5 . 1.360(3) n C4 H4A . 0.9300 n C5 C6 . 1.493(3) n C6 C7 . 1.518(3) n C6 H6A . 0.9700 n C6 H6B . 0.9700 n C7 N8 . 1.482(3) n C7 H7A . 0.9700 n C7 H7B . 0.9700 n N8 H8A . 0.9000 n N8 H8B . 0.9000 n N9 C10 . 1.337(3) n N9 C22 . 1.354(3) n C10 C11 . 1.398(4) n C10 H10A . 0.9300 n C11 C12 . 1.362(4) n C11 H11A . 0.9300 n C12 C13 . 1.402(4) n C12 H12A . 0.9300 n C13 C22 . 1.405(3) n C13 C14 . 1.439(4) n C14 C15 . 1.341(4) n C14 H14A . 0.9300 n C15 C16 . 1.438(3) n C15 H15A . 0.9300 n C16 C21 . 1.400(3) n C16 C17 . 1.406(4) n C17 C18 . 1.362(4) n C17 H17A . 0.9300 n C18 C19 . 1.384(4) n C18 H18A . 0.9300 n C19 N20 . 1.326(3) n C19 H19A . 0.9300 n N20 C21 . 1.359(3) n C21 C22 . 1.439(3) n _cod_database_code 2013948