#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300547.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_4300547 _journal_name_full 'Inorganic Chemistry' _journal_paper_doi 10.1021/ic0515094 _journal_year 2006 _chemical_formula_moiety 'C17 H38 Au1 Cl1 Cu2 N8 O7' _chemical_formula_sum 'C17 H38 Au Cl Cu2 N8 O7' _chemical_formula_weight 826.05 _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 95.030(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.4529(13) _cell_length_b 15.7403(16) _cell_length_c 11.3069(11) _cell_measurement_temperature 293 _cell_volume 1498.6(3) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.831 _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_original_sg_symbol_H-M 'P 21/m' _cod_original_formula_sum 'C17 H38 Au1 Cl1 Cu2 N8 O7' _cod_database_code 4300547 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z x,-y+1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Au1 Au 0.23326(3) 0.2500 -0.20681(2) 0.0403 1.0000 Uani S T . . . . Cu1 Cu 0.21001(6) 0.15705(3) 0.20715(5) 0.0360 1.0000 Uani . . . . . . Cl1 Cl 0.6745(2) 0.2500 -0.0493(2) 0.0626 1.0000 Uani DS T . . . . O1 O 0.0587(5) 0.2500 0.2013(4) 0.0439 1.0000 Uani S T . . . . O2 O 0.3573(5) 0.2500 0.2006(4) 0.0421 1.0000 Uani S T . . . . O3 O -0.1164(13) 0.250000(7) -0.3155(11) 0.1797 1.0000 Uani S T . . . . O11 O 0.6407(17) 0.2500 0.0707(12) 0.1442 0.755(9) Uani DS T P . 1 . O12 O 0.6058(13) 0.1825(7) -0.1064(11) 0.1959 0.755(9) Uani D . P . 1 . O13 O 0.8330(11) 0.2500 -0.0528(11) 0.1464 0.755(9) Uani DS T P . 1 . O21 O 0.750(5) 0.2500 0.064(3) 0.1521 0.245(9) Uani DS T P . 2 . O22 O 0.737(4) 0.1805(18) -0.097(3) 0.1946 0.245(9) Uani D . P . 2 . O23 O 0.520(3) 0.2500 -0.041(3) 0.1464 0.245(9) Uani DS T P . 2 . N1 N 0.0486(4) 0.0698(3) 0.2518(4) 0.0448 1.0000 Uani . . . . . . N4 N 0.3780(4) 0.0663(2) 0.2530(4) 0.0453 1.0000 Uani . . . . . . N11 N 0.1792(6) 0.1208(3) -0.0054(4) 0.0605 1.0000 Uani . . . . . . N12 N 0.2905(7) 0.1070(3) -0.3902(5) 0.0758 1.0000 Uani . . . . . . C2 C 0.1323(7) -0.0123(4) 0.2543(7) 0.0727 1.0000 Uani . . . . . . C3 C 0.2952(7) -0.0036(4) 0.3094(6) 0.0716 1.0000 Uani . . . . . . C4 C -0.0908(6) 0.0635(4) 0.1656(5) 0.0629 1.0000 Uani . . . . . . C5 C -0.0055(7) 0.0936(4) 0.3661(5) 0.0675 1.0000 Uani . . . . . . C6 C 0.4546(7) 0.0346(4) 0.1493(5) 0.0672 1.0000 Uani . . . . . . C7 C 0.5030(6) 0.1007(4) 0.3409(5) 0.0670 1.0000 Uani . . . . . . C8 C -0.228(2) 0.250000(7) -0.4086(14) 0.1508 1.0000 Uani S T . . . . C11 C 0.1976(6) 0.1639(3) -0.0829(5) 0.0481 1.0000 Uani . . . . . . C12 C 0.2693(6) 0.1587(3) -0.3249(4) 0.0501 1.0000 Uani . . . . . . H1 H -0.0039 0.2500 0.1369 0.05(2) 1.0000 Uiso . . . . . . H2 H 0.4425 0.2500 0.1431 0.05(2) 1.0000 Uiso . . . . . . H21 H 0.0775 -0.0516 0.2997 0.112(19) 1.0000 Uiso R . . . . . H22 H 0.1345 -0.0330 0.1755 0.112(19) 1.0000 Uiso R . . . . . H31 H 0.2932 0.0081 0.3917 0.088(15) 1.0000 Uiso R . . . . . H32 H 0.3507 -0.0552 0.2995 0.088(15) 1.0000 Uiso R . . . . . H41 H -0.1463 0.1161 0.1626 0.102(13) 1.0000 Uiso R . . . . . H42 H -0.1583 0.0198 0.1897 0.102(13) 1.0000 Uiso R . . . . . H43 H -0.0587 0.0506 0.0891 0.102(13) 1.0000 Uiso R . . . . . H51 H -0.0587 0.1468 0.3582 0.076(11) 1.0000 Uiso R . . . . . H52 H 0.0831 0.0984 0.4236 0.076(11) 1.0000 Uiso R . . . . . H53 H -0.0764 0.0517 0.3908 0.076(11) 1.0000 Uiso R . . . . . H61 H 0.5076 0.0801 0.1141 0.078(11) 1.0000 Uiso R . . . . . H62 H 0.5293 -0.0083 0.1740 0.078(11) 1.0000 Uiso R . . . . . H63 H 0.3762 0.0116 0.0929 0.078(11) 1.0000 Uiso R . . . . . H71 H 0.5577 0.1456 0.3060 0.073(11) 1.0000 Uiso R . . . . . H72 H 0.5760 0.0567 0.3647 0.073(11) 1.0000 Uiso R . . . . . H73 H 0.4553 0.1214 0.4083 0.073(11) 1.0000 Uiso R . . . . . H81 H -0.2918 0.2979 -0.3942 0.30(6) 1.0000 Uiso R . . . . . H82 H -0.1865 0.2500 -0.4841 0.30(6) 1.0000 Uiso RS . . . . . H33 H -0.1639 0.2500 -0.2473 0.30(6) 1.0000 Uiso RS . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.05057(17) 0.03886(15) 0.03102(13) 0.0000 0.00113(11) 0.0000 Cu1 0.0359(3) 0.0314(3) 0.0409(3) 0.0013(2) 0.0045(3) 0.0000(2) Cl1 0.0466(12) 0.0653(13) 0.0753(15) 0.0000 0.0022(10) 0.0000 O1 0.036(3) 0.036(3) 0.060(3) 0.0000 0.002(2) 0.0000 O2 0.037(3) 0.031(2) 0.060(3) 0.0000 0.013(2) 0.0000 O3 0.109(8) 0.288(16) 0.150(10) 0.0000 0.057(7) 0.0000 O11 0.128(12) 0.181(11) 0.133(10) 0.000000(7) 0.068(8) 0.000000(7) O12 0.154(10) 0.173(8) 0.255(11) -0.130(8) -0.011(7) -0.056(6) O13 0.052(6) 0.288(18) 0.102(8) 0.000000(7) 0.019(5) 0.000000(7) O21 0.128(12) 0.181(11) 0.133(10) 0.000000(7) -0.068(8) 0.000000(7) O22 0.154(10) 0.173(8) 0.255(11) -0.130(8) 0.011(7) 0.056(6) O23 0.052(6) 0.288(18) 0.102(8) 0.000000(7) 0.019(5) 0.000000(7) N1 0.039(2) 0.042(2) 0.054(3) 0.002(2) 0.0077(19) -0.0035(19) N4 0.038(2) 0.039(2) 0.060(3) 0.006(2) 0.010(2) 0.0052(18) N11 0.084(3) 0.053(3) 0.045(3) 0.005(2) 0.009(2) -0.004(3) N12 0.107(4) 0.066(3) 0.055(3) -0.014(3) 0.010(3) 0.015(3) C2 0.062(4) 0.048(3) 0.108(6) 0.013(4) 0.012(4) 0.001(3) C3 0.060(4) 0.049(3) 0.105(6) 0.024(4) 0.004(3) 0.007(3) C4 0.050(3) 0.060(4) 0.077(4) -0.003(3) 0.000(3) -0.022(3) C5 0.065(4) 0.083(5) 0.056(4) 0.009(3) 0.014(3) -0.018(3) C6 0.060(4) 0.070(4) 0.073(4) -0.003(3) 0.010(3) 0.020(3) C7 0.051(3) 0.072(4) 0.075(4) 0.002(3) -0.013(3) 0.011(3) C8 0.184(17) 0.139(14) 0.128(14) 0.0000 0.007(13) 0.0000 C11 0.065(3) 0.041(3) 0.038(3) -0.006(2) 0.003(2) 0.002(3) C12 0.063(3) 0.050(3) 0.037(3) 0.003(2) 0.002(3) 0.006(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 . C12 4_555 2.003(5) yes Au1 . C11 4_555 1.991(5) yes Au1 . C11 . 1.991(5) yes Au1 . C12 . 2.003(5) yes Cu1 . Cu1 4_555 2.9262(11) yes Cu1 . O1 . 1.940(3) yes Cu1 . O2 . 1.927(3) yes Cu1 . N1 . 2.030(4) yes Cu1 . N4 . 2.049(4) yes Cu1 . N11 . 2.462(4) yes Cl1 . O12 4_555 1.348(8) yes Cl1 . O11 . 1.411(12) yes Cl1 . O12 . 1.348(8) yes Cl1 . O13 . 1.343(9) yes O1 . H1 . 0.861 no O2 . H2 . 1.012 no O3 . C8 . 1.349(17) yes O3 . H33 . 0.900 no N1 . C2 . 1.473(7) yes N1 . C4 . 1.465(7) yes N1 . C5 . 1.458(6) yes N4 . C3 . 1.478(6) yes N4 . C6 . 1.475(6) yes N4 . C7 . 1.487(7) yes N11 . C11 . 1.129(6) yes N12 . C12 . 1.123(6) yes C2 . C3 . 1.467(8) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C3 . H31 . 0.950 no C3 . H32 . 0.950 no C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 0.950 no C5 . H51 . 0.950 no C5 . H52 . 0.950 no C5 . H53 . 0.950 no C6 . H61 . 0.950 no C6 . H62 . 0.950 no C6 . H63 . 0.950 no C7 . H71 . 0.950 no C7 . H72 . 0.950 no C7 . H73 . 0.950 no C8 . H81 4_555 0.950 no C8 . H81 . 0.950 no C8 . H82 . 0.950 no