#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051313.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_7051313 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _[local]_cod_cif_authors_sg_H-M 'R -3' loop_ _publ_author_name 'Fang Chen-jie' 'Duan Chun-ying' 'He Cheng' 'Han Guang' 'Meng Qing-jin' _chemical_formula_sum 'C28 H34.33 Fe2 N6 Ni O1.17 S2' _chemical_formula_weight 708.14 _symmetry_cell_setting 'hexagonal' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 29.293(4) _cell_length_b 29.293(4) _cell_length_c 18.476(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 13730.5(36) _cell_formula_units_Z 18 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.542 _diffrn_ambient_temperature 293(2) 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.35119(4) 0.11778(4) 0.40286(5) 0.0321(3) Uani 1 1 d . . . Fe1 Fe 0.50016(5) 0.29686(5) 0.46025(8) 0.0578(4) Uani 1 1 d . . . Fe2 Fe 0.21522(5) 0.17458(5) 0.40702(8) 0.0549(4) Uani 1 1 d . . . S1 S 0.35625(9) 0.07819(8) 0.30757(10) 0.0401(5) Uani 1 1 d . . . S2 S 0.34595(9) 0.05566(8) 0.47224(11) 0.0455(6) Uani 1 1 d . . . N1 N 0.3399(3) 0.1058(3) 0.1779(4) 0.059(2) Uani 1 1 d . . . H1A H 0.3391 0.1267 0.1459 0.071 Uiso 1 1 calc R . . H1B H 0.3332 0.0747 0.1657 0.071 Uiso 1 1 calc R . . N2 N 0.3616(3) 0.1680(2) 0.2654(3) 0.0421(17) Uani 1 1 d . . . N3 N 0.3759(3) 0.1783(2) 0.3394(3) 0.0366(15) Uani 1 1 d . . . N4 N 0.3542(3) 0.0686(3) 0.6152(4) 0.067(2) Uani 1 1 d . . . H4A H 0.3539 0.0827 0.6559 0.080 Uiso 1 1 calc R . . H4B H 0.3595 0.0423 0.6141 0.080 Uiso 1 1 calc R . . N5 N 0.3385(3) 0.1273(3) 0.5551(4) 0.0468(17) Uani 1 1 d . . . N6 N 0.3285(3) 0.1414(2) 0.4869(3) 0.0381(15) Uani 1 1 d . . . C1 C 0.3516(3) 0.1217(3) 0.2471(4) 0.0376(18) Uani 1 1 d . . . C2 C 0.4034(3) 0.2268(3) 0.3563(4) 0.0390(19) Uani 1 1 d . . . C3 C 0.4155(4) 0.2700(3) 0.3024(5) 0.059(3) Uani 1 1 d . . . H3A H 0.3992 0.2547 0.2569 0.089 Uiso 1 1 calc R . . H3B H 0.4530 0.2910 0.2960 0.089 Uiso 1 1 calc R . . H3C H 0.4021 0.2919 0.3200 0.089 Uiso 1 1 calc R . . C4 C 0.4245(3) 0.2411(3) 0.4298(4) 0.043(2) Uani 1 1 d . . . C5 C 0.4261(4) 0.2833(3) 0.4719(5) 0.054(2) Uani 1 1 d . . . H5B H 0.4130 0.3068 0.4568 0.064 Uiso 1 1 calc R . . C6 C 0.4473(4) 0.2827(4) 0.5404(5) 0.064(3) Uani 1 1 d . . . H6A H 0.4521 0.3063 0.5810 0.077 Uiso 1 1 calc R . . C7 C 0.4609(4) 0.2425(4) 0.5400(5) 0.067(3) Uani 1 1 d . . . H7A H 0.4770 0.2336 0.5800 0.081 Uiso 1 1 calc R . . C8 C 0.4472(4) 0.2178(3) 0.4719(5) 0.056(2) Uani 1 1 d . . . H8A H 0.4529 0.1891 0.4561 0.067 Uiso 1 1 calc R . . C9 C 0.5560(7) 0.3727(6) 0.4693(14) 0.147(10) Uani 1 1 d . . . H9A H 0.5551 0.3994 0.5002 0.177 Uiso 1 1 calc R . . C10 C 0.5409(6) 0.3623(5) 0.3983(12) 0.116(6) Uani 1 1 d . . . H10A H 0.5258 0.3795 0.3691 0.140 Uiso 1 1 calc R . . C11 C 0.5507(6) 0.3230(6) 0.3752(9) 0.103(5) Uani 1 1 d . . . H11A H 0.5424 0.3072 0.3268 0.124 Uiso 1 1 calc R . . C12 C 0.5730(6) 0.3092(7) 0.4285(11) 0.116(5) Uani 1 1 d . . . H12A H 0.5837 0.2824 0.4253 0.139 Uiso 1 1 calc R . . C13 C 0.5784(5) 0.3397(9) 0.4873(10) 0.139(7) Uani 1 1 d . . . H13A H 0.5938 0.3388 0.5340 0.166 Uiso 1 1 calc R . . C14 C 0.3463(3) 0.0882(3) 0.5519(4) 0.045(2) Uani 1 1 d . . . C15 C 0.3078(3) 0.1711(3) 0.4902(5) 0.0426(19) Uani 1 1 d . . . C16 C 0.3027(4) 0.1937(4) 0.5600(5) 0.056(2) Uani 1 1 d . . . H16A H 0.3169 0.1825 0.5985 0.084 Uiso 1 1 calc R . . H16B H 0.2662 0.1816 0.5694 0.084 Uiso 1 1 calc R . . H16C H 0.3218 0.2314 0.5571 0.084 Uiso 1 1 calc R . . C17 C 0.2886(3) 0.1837(3) 0.4245(5) 0.046(2) Uani 1 1 d . . . C18 C 0.2635(3) 0.1500(3) 0.3645(5) 0.049(2) Uani 1 1 d . . . H18A H 0.2548 0.1132 0.3614 0.059 Uiso 1 1 calc R . . C19 C 0.2509(4) 0.1763(4) 0.3117(5) 0.061(3) Uani 1 1 d . . . H19A H 0.2336 0.1620 0.2652 0.074 Uiso 1 1 calc R . . C20 C 0.2699(4) 0.2286(4) 0.3381(5) 0.061(3) Uani 1 1 d . . . H20A H 0.2670 0.2564 0.3129 0.074 Uiso 1 1 calc R . . C21 C 0.2916(4) 0.2330(3) 0.4073(5) 0.050(2) Uani 1 1 d . . . H21A H 0.3068 0.2645 0.4380 0.061 Uiso 1 1 calc R . . C22 C 0.1358(4) 0.1407(6) 0.3846(8) 0.092(4) Uani 1 1 d . . . H22A H 0.1197 0.1287 0.3368 0.110 Uiso 1 1 calc R . . C23 C 0.1557(5) 0.1922(6) 0.4125(8) 0.086(4) Uani 1 1 d . . . H23A H 0.1550 0.2216 0.3883 0.104 Uiso 1 1 calc R . . C24 C 0.1762(5) 0.1932(5) 0.4819(7) 0.088(4) Uani 1 1 d . . . H24A H 0.1921 0.2234 0.5149 0.105 Uiso 1 1 calc R . . C25 C 0.1690(5) 0.1418(6) 0.4962(7) 0.084(4) Uani 1 1 d . . . H25A H 0.1793 0.1309 0.5405 0.100 Uiso 1 1 calc R . . C26 C 0.1447(4) 0.1099(5) 0.4353(8) 0.087(4) Uani 1 1 d . . . H26A H 0.1351 0.0730 0.4295 0.104 Uiso 1 1 calc R . . O1W O 0.6667 0.3333 0.703(3) 0.170(17) Uiso 0.50 3 d SP . . H1WA H 0.6680 0.3598 0.6694 0.204 Uiso 0.17 1 d PR . . H1WB H 0.6977 0.3487 0.7476 0.204 Uiso 0.17 1 d PR . . O1 O 0.4951(8) 0.1324(9) 0.5680(12) 0.262(8) Uiso 1 1 d U . . H1C H 0.4665 0.1091 0.5829 0.393 Uiso 1 1 calc R . . C27 C 0.5198(12) 0.1731(13) 0.6227(16) 0.238(8) Uiso 1 1 d U . . H27A H 0.4917 0.1808 0.6321 0.285 Uiso 1 1 calc R . . H27B H 0.5189 0.1522 0.6639 0.285 Uiso 1 1 calc R . . C28 C 0.5642(11) 0.2221(12) 0.6402(14) 0.238(9) Uiso 1 1 d U . . H28A H 0.5602 0.2323 0.6881 0.357 Uiso 1 1 calc R . . H28B H 0.5675 0.2482 0.6061 0.357 Uiso 1 1 calc R . . H28C H 0.5953 0.2190 0.6385 0.357 Uiso 1 1 calc R . . 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 Ni1 0.0409(6) 0.0323(6) 0.0265(5) -0.0023(4) -0.0015(4) 0.0209(5) Fe1 0.0555(9) 0.0431(8) 0.0608(9) -0.0142(6) -0.0054(7) 0.0142(7) Fe2 0.0543(8) 0.0583(9) 0.0646(9) -0.0025(7) -0.0034(7) 0.0375(7) S1 0.0587(13) 0.0394(11) 0.0295(10) -0.0076(8) -0.0075(9) 0.0299(11) S2 0.0701(15) 0.0430(12) 0.0342(11) 0.0038(9) 0.0048(10) 0.0362(12) N1 0.106(7) 0.051(5) 0.033(4) -0.011(3) -0.016(4) 0.049(5) N2 0.069(5) 0.031(4) 0.026(3) -0.004(3) -0.010(3) 0.024(3) N3 0.054(4) 0.038(4) 0.024(3) -0.002(3) -0.003(3) 0.028(3) N4 0.118(7) 0.084(6) 0.033(4) 0.002(4) 0.004(4) 0.076(6) N5 0.065(5) 0.055(5) 0.032(4) -0.001(3) 0.001(3) 0.039(4) N6 0.043(4) 0.039(4) 0.031(4) 0.000(3) 0.000(3) 0.020(3) C1 0.040(5) 0.040(5) 0.030(4) -0.007(3) -0.007(3) 0.018(4) C2 0.053(5) 0.033(4) 0.034(4) -0.002(3) -0.002(4) 0.023(4) C3 0.096(8) 0.030(5) 0.040(5) 0.001(4) -0.005(5) 0.023(5) C4 0.053(5) 0.030(4) 0.039(5) -0.006(4) -0.009(4) 0.014(4) C5 0.063(6) 0.042(5) 0.050(5) -0.009(4) -0.015(5) 0.021(5) C6 0.075(7) 0.066(7) 0.045(6) -0.019(5) -0.006(5) 0.032(6) C7 0.089(8) 0.053(6) 0.046(6) -0.002(5) -0.023(5) 0.025(6) C8 0.073(7) 0.033(5) 0.053(6) -0.004(4) -0.018(5) 0.021(5) C9 0.089(12) 0.077(11) 0.20(2) -0.073(13) 0.054(13) -0.020(9) C10 0.083(10) 0.052(8) 0.181(18) 0.022(10) 0.050(11) 0.008(7) C11 0.088(10) 0.080(10) 0.106(11) -0.014(8) 0.041(9) 0.015(8) C12 0.075(10) 0.115(13) 0.148(16) -0.015(12) -0.009(10) 0.041(9) C13 0.050(8) 0.165(18) 0.120(14) -0.036(14) -0.026(8) -0.007(10) C14 0.051(5) 0.051(5) 0.031(5) 0.004(4) 0.005(4) 0.024(4) C15 0.043(5) 0.040(5) 0.050(5) -0.008(4) 0.001(4) 0.025(4) C16 0.068(6) 0.062(6) 0.048(5) -0.017(4) -0.004(5) 0.040(5) C17 0.048(5) 0.054(5) 0.048(5) -0.005(4) -0.005(4) 0.034(5) C18 0.048(5) 0.052(5) 0.063(6) -0.018(4) -0.009(4) 0.036(5) C19 0.066(6) 0.078(7) 0.053(6) -0.010(5) -0.021(5) 0.046(6) C20 0.071(7) 0.069(7) 0.062(6) 0.005(5) -0.008(5) 0.049(6) C21 0.061(6) 0.045(5) 0.054(6) -0.007(4) -0.002(5) 0.033(5) C22 0.042(6) 0.111(11) 0.124(11) -0.003(9) -0.011(6) 0.040(7) C23 0.073(8) 0.110(10) 0.114(11) 0.028(8) 0.021(7) 0.075(8) C24 0.105(10) 0.098(10) 0.091(10) -0.003(7) 0.016(8) 0.074(8) C25 0.073(8) 0.118(11) 0.069(8) 0.019(8) 0.018(6) 0.055(8) C26 0.046(6) 0.082(8) 0.133(12) 0.020(8) 0.001(7) 0.032(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N3 1.939(6) . yes Ni1 N6 1.947(6) . yes Ni1 S1 2.154(2) . yes Ni1 S2 2.168(2) . yes Fe1 C9 2.001(14) . ? Fe1 C5 2.013(10) . ? Fe1 C11 2.028(12) . ? Fe1 C6 2.031(10) . ? Fe1 C10 2.031(13) . ? Fe1 C13 2.050(13) . ? Fe1 C7 2.050(10) . ? Fe1 C8 2.055(8) . ? Fe1 C12 2.064(15) . ? Fe1 C4 2.069(8) . ? Fe2 C21 2.026(9) . ? Fe2 C24 2.035(11) . ? Fe2 C18 2.036(8) . ? Fe2 C19 2.036(10) . ? Fe2 C20 2.040(10) . ? Fe2 C25 2.042(11) . ? Fe2 C23 2.053(10) . ? Fe2 C26 2.053(11) . ? Fe2 C17 2.054(8) . ? Fe2 C22 2.063(10) . ? S1 C1 1.750(8) . ? S2 C14 1.750(9) . ? N1 C1 1.344(10) . ? N2 C1 1.284(9) . ? N2 N3 1.417(8) . ? N3 C2 1.274(9) . ? N4 C14 1.372(10) . ? N5 C14 1.279(11) . ? N5 N6 1.401(9) . ? N6 C15 1.287(10) . ? C2 C4 1.464(11) . ? C2 C3 1.508(11) . ? C4 C8 1.401(12) . ? C4 C5 1.442(12) . ? C5 C6 1.413(12) . ? C6 C7 1.420(14) . ? C7 C8 1.406(12) . ? C9 C10 1.37(2) . ? C9 C13 1.45(3) . ? C10 C11 1.387(19) . ? C11 C12 1.35(2) . ? C12 C13 1.37(2) . ? C15 C17 1.461(12) . ? C15 C16 1.490(11) . ? C17 C18 1.420(12) . ? C17 C21 1.438(12) . ? C18 C19 1.400(12) . ? C19 C20 1.430(13) . ? C20 C21 1.404(12) . ? C22 C26 1.412(17) . ? C22 C23 1.414(17) . ? C23 C24 1.410(17) . ? C24 C25 1.436(17) . ? C25 C26 1.407(17) . ? O1 C27 1.45(3) . ? C27 C28 1.41(3) . ? _cod_database_code 7051313