#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4301005.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_4301005 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C50 H49 Fe2 N17 Ni O4' _chemical_formula_weight 1122.47 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.063(3) _cell_length_b 13.440(3) _cell_length_c 13.153(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.13(3) _cell_angle_gamma 90.00 _cell_volume 2479.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.503 _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 Ni Ni 0.5000 0.5000 0.5000 0.03237(14) Uani 1 2 d S . . Fe Fe 0.18828(3) 0.59491(3) 0.30708(3) 0.03148(11) Uani 1 1 d . . . O1 O 0.26201(18) 0.84291(16) 0.16233(17) 0.0699(8) Uani 1 1 d . . . O2 O 0.22044(19) 0.32064(17) 0.19382(17) 0.0739(8) Uani 1 1 d . . . N5 N 0.15612(16) 0.72547(17) 0.36917(16) 0.0364(7) Uani 1 1 d . . . N6 N 0.23673(16) 0.67832(16) 0.20707(16) 0.0328(7) Uani 1 1 d . . . N3 N 0.22616(15) 0.49195(17) 0.22136(15) 0.0329(6) Uani 1 1 d . . . N4 N 0.15441(16) 0.47861(18) 0.39394(16) 0.0369(7) Uani 1 1 d . . . N2 N 0.38431(16) 0.58091(18) 0.43127(17) 0.0394(7) Uani 1 1 d . . . N1 N -0.02209(18) 0.6029(2) 0.2161(2) 0.0569(9) Uani 1 1 d . . . N8 N 0.59062(18) 0.62106(18) 0.49165(18) 0.0433(8) Uani 1 1 d . . . H8B H 0.6510 0.5997 0.5089 0.052 Uiso 1 1 calc R . . N7 N 0.46819(18) 0.55683(19) 0.63935(17) 0.0446(8) Uani 1 1 d . . . H7B H 0.4112 0.5889 0.6302 0.053 Uiso 1 1 calc R . . N9 N 0.6103(2) 0.5958(3) 0.3075(2) 0.0815(12) Uani 0.50 1 d P . . C26 C 0.6103(2) 0.5958(3) 0.3075(2) 0.0815(12) Uani 0.50 1 d P . . H26A H 0.6719 0.5635 0.3267 0.098 Uiso 0.50 1 d PR . . H26B H 0.6208 0.6334 0.2472 0.098 Uiso 0.50 1 d PR . . c20 C 0.1122(2) 0.7452(2) 0.4519(2) 0.0431(9) Uani 1 1 d . . . H20A H 0.0977 0.6926 0.4941 0.052 Uiso 1 1 calc R . . c19 C 0.0862(2) 0.8413(3) 0.4795(2) 0.0567(11) Uani 1 1 d . . . H19A H 0.0554 0.8521 0.5388 0.068 Uiso 1 1 calc R . . C3 C 0.1068(2) 0.9191(3) 0.4181(2) 0.0602(11) Uani 1 1 d . . . H3A H 0.0896 0.9837 0.4342 0.072 Uiso 1 1 calc R . . C4 C 0.1537(2) 0.8997(2) 0.3318(2) 0.0573(11) Uani 1 1 d . . . H4A H 0.1688 0.9517 0.2891 0.069 Uiso 1 1 calc R . . C5 C 0.1785(2) 0.8033(2) 0.3083(2) 0.0393(8) Uani 1 1 d . . . C6 C 0.2300(2) 0.7778(2) 0.2170(2) 0.0444(9) Uani 1 1 d . . . C7 C 0.2818(2) 0.6274(2) 0.1305(2) 0.0312(8) Uani 1 1 d . . . C8 C 0.3298(2) 0.6697(2) 0.0527(2) 0.0431(9) Uani 1 1 d . . . H8A H 0.3338 0.7385 0.0468 0.052 Uiso 1 1 calc R . . C9 C 0.3716(2) 0.6092(3) -0.0157(2) 0.0554(11) Uani 1 1 d . . . H9A H 0.4039 0.6376 -0.0676 0.067 Uiso 1 1 calc R . . C10 C 0.3662(2) 0.5059(3) -0.0083(2) 0.0569(10) Uani 1 1 d . . . H10A H 0.3956 0.4660 -0.0546 0.068 Uiso 1 1 calc R . . C11 C 0.3172(2) 0.4630(2) 0.0678(2) 0.0457(10) Uani 1 1 d . . . H11A H 0.3127 0.3941 0.0726 0.055 Uiso 1 1 calc R . . C12 C 0.2744(2) 0.5244(2) 0.1378(2) 0.0336(8) Uani 1 1 d . . . C13 C 0.2058(2) 0.3955(2) 0.2436(2) 0.0423(9) Uani 1 1 d . . . C14 C 0.1663(2) 0.3900(2) 0.3463(2) 0.0428(9) Uani 1 1 d . . . C15 C 0.1515(2) 0.2997(3) 0.3931(3) 0.0555(11) Uani 1 1 d . . . H15A H 0.1582 0.2404 0.3580 0.067 Uiso 1 1 calc R . . C16 C 0.1267(2) 0.2988(3) 0.4918(3) 0.0624(11) Uani 1 1 d . . . H16A H 0.1182 0.2389 0.5253 0.075 Uiso 1 1 calc R . . C17 C 0.1149(3) 0.3865(3) 0.5399(3) 0.0644(12) Uani 1 1 d . . . H17A H 0.0976 0.3872 0.6069 0.077 Uiso 1 1 calc R . . C18 C 0.1286(2) 0.4752(3) 0.4895(2) 0.0506(10) Uani 1 1 d . . . H18A H 0.1195 0.5347 0.5235 0.061 Uiso 1 1 calc R . . C2 C 0.3118(2) 0.5928(2) 0.38886(19) 0.0329(8) Uani 1 1 d . . . C1 C 0.0554(2) 0.5974(2) 0.2487(2) 0.0374(8) Uani 1 1 d . . . C21 C 0.5895(3) 0.6656(3) 0.3887(3) 0.0655(12) Uani 1 1 d . . . H21A H 0.6344 0.7194 0.3891 0.079 Uiso 1 1 d R . . H21B H 0.5269 0.6930 0.3744 0.079 Uiso 1 1 d R . . C22 C 0.5642(2) 0.6910(2) 0.5705(2) 0.0546(10) Uani 1 1 d . . . H22A H 0.5084 0.7288 0.5459 0.065 Uiso 1 1 calc R . . H22B H 0.6160 0.7373 0.5865 0.065 Uiso 1 1 calc R . . C23 C 0.5428(2) 0.6332(3) 0.6657(2) 0.0567(11) Uani 1 1 d . . . H23A H 0.6004 0.6010 0.6943 0.068 Uiso 1 1 calc R . . H23B H 0.5207 0.6785 0.7164 0.068 Uiso 1 1 calc R . . C24 C 0.4598(3) 0.4823(3) 0.7208(2) 0.0670(12) Uani 1 1 d . . . H24A H 0.4417 0.5149 0.7814 0.080 Uiso 1 1 d R . . H24B H 0.5218 0.4537 0.7353 0.080 Uiso 1 1 d R . . C25 C 0.6964(5) 0.5847(6) 0.2895(6) 0.079(3) Uani 0.50 1 d P . . H25A H 0.7014 0.5377 0.2351 0.118 Uiso 0.50 1 d PR . . H25B H 0.7261 0.6461 0.2723 0.118 Uiso 0.50 1 d PR . . H25C H 0.7277 0.5585 0.3511 0.118 Uiso 0.50 1 d PR . . 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 Ni 0.0354(3) 0.0302(3) 0.0309(3) -0.0033(2) -0.0017(2) 0.0026(3) Fe 0.0369(2) 0.0293(2) 0.02789(19) 0.0006(2) 0.00024(17) 0.0002(2) O1 0.1041(19) 0.0334(14) 0.0762(15) 0.0100(12) 0.0350(14) -0.0048(13) O2 0.126(2) 0.0365(14) 0.0626(14) -0.0166(12) 0.0281(14) -0.0141(14) N5 0.0376(14) 0.0400(15) 0.0307(13) -0.0035(11) -0.0030(11) 0.0046(12) N6 0.0409(14) 0.0232(13) 0.0341(12) -0.0005(11) 0.0012(11) -0.0009(11) N3 0.0443(14) 0.0267(13) 0.0278(11) 0.0036(11) 0.0021(10) 0.0004(11) N4 0.0404(14) 0.0364(15) 0.0339(12) 0.0025(11) 0.0029(11) -0.0020(11) N2 0.0348(14) 0.0355(15) 0.0472(14) 0.0012(12) -0.0029(12) 0.0076(12) N1 0.0420(16) 0.065(2) 0.0616(17) -0.0072(16) -0.0096(14) -0.0026(14) N8 0.0433(15) 0.0377(15) 0.0487(15) -0.0071(12) 0.0025(12) -0.0012(12) N7 0.0469(16) 0.0489(17) 0.0383(14) -0.0082(12) 0.0051(12) -0.0028(13) N9 0.099(2) 0.081(3) 0.069(2) -0.010(2) 0.0424(19) -0.028(2) C26 0.099(2) 0.081(3) 0.069(2) -0.010(2) 0.0424(19) -0.028(2) c20 0.0429(19) 0.051(2) 0.0345(17) -0.0069(15) 0.0002(15) 0.0055(15) c19 0.060(2) 0.068(2) 0.0421(18) -0.0196(17) 0.0014(16) 0.0198(18) C3 0.077(2) 0.045(2) 0.058(2) -0.0147(18) -0.0009(19) 0.0246(18) C4 0.074(2) 0.038(2) 0.059(2) -0.0021(18) 0.0009(18) 0.0068(18) C5 0.0454(18) 0.0332(17) 0.0389(15) -0.0100(15) -0.0003(14) 0.0055(15) C6 0.050(2) 0.039(2) 0.0448(18) 0.0031(15) 0.0042(16) -0.0013(15) C7 0.0310(16) 0.0321(16) 0.0300(15) 0.0024(13) -0.0003(13) -0.0010(12) C8 0.0476(19) 0.0397(19) 0.0420(17) 0.0001(15) 0.0029(15) -0.0033(15) C9 0.063(2) 0.064(2) 0.0410(17) 0.0079(17) 0.0148(16) -0.0133(18) C10 0.072(2) 0.056(2) 0.0456(18) -0.0097(18) 0.0181(17) 0.0064(19) C11 0.065(2) 0.0348(19) 0.0378(17) 0.0008(14) 0.0090(16) 0.0027(16) C12 0.0390(17) 0.0289(17) 0.0320(15) -0.0020(13) -0.0036(13) 0.0024(13) C13 0.0536(19) 0.0371(19) 0.0361(16) -0.0009(15) 0.0008(15) -0.0073(16) C14 0.0458(19) 0.038(2) 0.0446(17) 0.0021(15) 0.0016(15) -0.0093(15) C15 0.060(2) 0.040(2) 0.067(2) 0.0103(18) 0.0067(18) -0.0127(17) C16 0.071(2) 0.049(2) 0.069(2) 0.0243(19) 0.0150(19) -0.0096(19) C17 0.068(2) 0.078(3) 0.0485(19) 0.0216(19) 0.0121(18) 0.001(2) C18 0.062(2) 0.050(2) 0.0407(17) 0.0091(16) 0.0105(16) 0.0088(17) c2 0.0398(17) 0.0274(16) 0.0321(14) -0.0015(13) 0.0069(13) 0.0015(14) c1 0.0475(18) 0.0312(17) 0.0343(15) -0.0001(14) 0.0086(14) -0.0047(15) C21 0.078(3) 0.043(2) 0.079(2) 0.0047(19) 0.023(2) -0.0180(18) C22 0.055(2) 0.0361(19) 0.073(2) -0.0172(18) 0.0056(18) -0.0079(16) C23 0.062(2) 0.056(2) 0.0499(19) -0.0221(17) -0.0061(17) -0.0045(18) C24 0.081(3) 0.078(3) 0.0440(19) -0.008(2) 0.0167(18) -0.013(2) C25 0.045(4) 0.083(6) 0.111(6) -0.041(5) 0.013(4) -0.012(4) 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 Ni N7 2.064(2) 3_666 ? Ni N7 2.064(2) . ? Ni N8 2.075(2) 3_666 ? Ni N8 2.075(2) . ? Ni N2 2.106(2) . ? Ni N2 2.106(2) 3_666 ? Fe N3 1.886(2) . ? Fe N6 1.892(2) . ? Fe C1 1.968(3) . ? Fe C2 1.977(3) . ? Fe N5 2.001(2) . ? Fe N4 2.013(2) . ? O1 C6 1.238(4) . ? O2 C13 1.227(4) . ? N5 C20 1.317(4) . ? N5 C5 1.367(4) . ? N6 C6 1.347(4) . ? N6 C7 1.406(3) . ? N3 C13 1.363(4) . ? N3 C12 1.402(3) . ? N4 C18 1.334(4) . ? N4 C14 1.362(4) . ? N2 C2 1.137(3) . ? N1 C1 1.145(4) . ? N8 C22 1.468(4) . ? N8 C21 1.479(4) . ? N8 H8B 0.9100 . ? N7 C24 1.477(4) . ? N7 C23 1.490(4) . ? N7 H7B 0.9100 . ? N9 C25 1.259(7) . ? N9 C21 1.467(5) . ? N9 C24 1.471(5) 3_666 ? N9 H26A 0.9853 . ? N9 H26B 0.9604 . ? C26 C25 1.259(7) . ? C26 C21 1.467(5) . ? C26 C24 1.471(5) 3_666 ? C26 H26A 0.9853 . ? C26 H26B 0.9604 . ? C20 C19 1.397(4) . ? C20 H20A 0.9300 . ? C19 C3 1.365(5) . ? C19 H19A 0.9300 . ? C3 C4 1.379(5) . ? C3 H3A 0.9300 . ? C4 C5 1.383(4) . ? C4 H4A 0.9300 . ? C5 C6 1.487(4) . ? C7 C8 1.388(4) . ? C7 C12 1.392(4) . ? C8 C9 1.375(4) . ? C8 H8A 0.9300 . ? C9 C10 1.393(5) . ? C9 H9A 0.9300 . ? C10 C11 1.382(4) . ? C10 H10A 0.9300 . ? C11 C12 1.405(4) . ? C11 H11A 0.9300 . ? C13 C14 1.499(4) . ? C14 C15 1.383(4) . ? C15 C16 1.368(5) . ? C15 H15A 0.9300 . ? C16 C17 1.353(5) . ? C16 H16A 0.9300 . ? C17 C18 1.384(5) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C21 H21A 0.9600 . ? C21 H21B 0.9601 . ? C22 C23 1.521(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C26 1.471(5) 3_666 ? C24 N9 1.471(5) 3_666 ? C24 H24A 0.9599 . ? C24 H24B 0.9600 . ? C25 H26A 0.6807 . ? C25 H26B 1.3360 . ? C25 H25A 0.9601 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? _cod_database_code 4301005