#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051318.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_7051318 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_sum 'C10 H18 Au2 N8 Ni' _cell_length_a 8.140(1) _cell_length_b 16.191(1) _cell_length_c 14.008(2) _cell_angle_alpha 90 _cell_angle_beta 105.90(2) _cell_angle_gamma 90 _cell_volume 1775.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _exptl_crystal_density_diffrn 2.629 _chemical_formula_weight 702.94 _diffrn_ambient_temperature 298.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Au(1) 0.24764(9) 0.04008(5) 0.25063(6) 0.0400(2) Uij ? ? Au(2) 0.0000 0.0000 0.0000 0.0426(4) Uij ? ? Au(3) 0.0000 -0.5000 0.0000 0.0417(3) Uij ? ? Ni(1) 0.6558(2) -0.2115(1) 0.2722(1) 0.0297(6) Uij ? ? N(1) 0.634(1) -0.1956(10) 0.1209(9) 0.039(4) Uij ? ? N(2) 0.846(2) -0.303(1) 0.290(1) 0.052(5) Uij ? ? N(3) 0.708(2) -0.191(1) 0.4284(10) 0.048(5) Uij ? ? N(4) 0.860(2) -0.129(1) 0.2884(10) 0.040(4) Uij ? ? N(5) 0.474(2) -0.116(1) 0.2590(10) 0.042(5) Uij ? ? N(6) 0.473(2) -0.3019(9) 0.255(1) 0.045(5) Uij ? ? N(7) -0.293(2) 0.121(1) 0.012(1) 0.064(6) Uij ? ? N(8) -0.188(2) -0.350(1) 0.059(1) 0.076(7) Uij ? ? C(1) 0.758(2) -0.135(1) 0.106(1) 0.056(7) Uij ? ? C(2) 0.817(2) -0.079(1) 0.195(1) 0.053(6) Uij ? ? C(3) 1.025(2) -0.179(1) 0.300(1) 0.057(7) Uij ? ? C(4) 1.014(2) -0.263(1) 0.337(2) 0.059(7) Uij ? ? C(5) 0.867(2) -0.079(1) 0.378(1) 0.051(6) Uij ? ? C(6) 0.847(2) -0.132(1) 0.462(1) 0.045(6) Uij ? ? C(7) 0.386(2) -0.061(1) 0.253(1) 0.036(5) Uij ? ? C(8) 0.107(2) 0.141(1) 0.248(1) 0.039(5) Uij ? ? C(9) -0.186(2) 0.076(1) 0.007(1) 0.052(7) Uij ? ? C(10) -0.123(2) -0.404(1) 0.035(1) 0.051(7) Uij ? ? H(1) 0.8534 -0.1626 0.0947 0.0670 Uij ? ? H(2) 0.7053 -0.1019 0.0492 0.0670 Uij ? ? H(3) 0.7283 -0.0414 0.1959 0.0639 Uij ? ? H(4) 0.9152 -0.0499 0.1901 0.0639 Uij ? ? H(5) 1.0481 -0.1822 0.2372 0.0687 Uij ? ? H(6) 1.1162 -0.1507 0.3454 0.0687 Uij ? ? H(7) 1.0298 -0.2609 0.4068 0.0711 Uij ? ? H(8) 1.1024 -0.2958 0.3236 0.0711 Uij ? ? H(9) 0.9734 -0.0514 0.3984 0.0616 Uij ? ? H(10) 0.7769 -0.0396 0.3627 0.0616 Uij ? ? H(11) 0.8232 -0.0974 0.5113 0.0540 Uij ? ? H(12) 0.9503 -0.1610 0.4889 0.0540 Uij ? ? H(13) 0.6520 -0.2410 0.0966 0.0472 Uij ? ? H(14) 0.5347 -0.1793 0.0922 0.0472 Uij ? ? H(15) 0.8277 -0.3410 0.3258 0.0625 Uij ? ? H(16) 0.8461 -0.3220 0.2339 0.0625 Uij ? ? H(17) 0.6196 -0.1726 0.4410 0.0577 Uij ? ? H(18) 0.7357 -0.2361 0.4585 0.0577 Uij ? ? 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 Au(1) 0.0366(4) 0.0337(4) 0.0498(4) 0.0065(3) 0.0119(3) -0.0021(4) Au(2) 0.0535(6) 0.0404(8) 0.0382(7) 0.0062(5) 0.0200(5) 0.0071(6) Au(3) 0.0492(6) 0.0428(8) 0.0386(7) 0.0075(5) 0.0211(5) 0.0068(6) Ni(1) 0.030(1) 0.032(1) 0.027(1) -0.0004(10) 0.0078(8) -0.001(1) N(1) 0.040(8) 0.05(1) 0.027(8) 0.003(7) 0.004(6) 0.001(7) N(2) 0.07(1) 0.05(1) 0.033(9) 0.013(9) 0.014(8) 0.007(8) N(3) 0.051(9) 0.07(1) 0.028(8) 0.015(8) 0.014(7) -0.002(8) N(4) 0.044(8) 0.04(1) 0.034(9) -0.007(7) 0.012(6) -0.009(8) N(5) 0.037(8) 0.05(1) 0.034(9) 0.012(8) 0.003(6) -0.002(8) N(6) 0.058(10) 0.027(9) 0.05(1) -0.011(8) 0.017(7) 0.005(8) N(7) 0.06(1) 0.07(1) 0.05(1) 0.02(1) -0.008(8) -0.02(1) N(8) 0.08(1) 0.10(2) 0.05(1) 0.03(1) 0.008(9) -0.02(1) C(1) 0.06(1) 0.09(2) 0.02(1) -0.03(1) 0.010(8) -0.01(1) C(2) 0.06(1) 0.04(1) 0.05(1) -0.02(1) 0.008(10) 0.01(1) C(3) 0.06(1) 0.08(2) 0.04(1) -0.02(1) 0.012(9) -0.01(1) C(4) 0.05(1) 0.08(2) 0.05(1) 0.00(1) 0.012(10) -0.01(1) C(5) 0.05(1) 0.04(1) 0.05(1) -0.008(10) 0.000(9) -0.02(1) C(6) 0.05(1) 0.06(1) 0.018(9) -0.011(10) 0.000(8) -0.002(9) C(7) 0.027(9) 0.05(1) 0.03(1) 0.014(8) 0.011(7) 0.001(9) C(8) 0.039(9) 0.03(1) 0.05(1) -0.002(8) 0.019(8) 0.002(9) C(9) 0.06(1) 0.06(2) 0.04(1) -0.01(1) 0.009(9) 0.01(1) C(10) 0.05(1) 0.07(2) 0.03(1) 0.02(1) 0.010(9) 0.01(1)