#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300975.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_4300975 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C58 H46 N6 Pt' _chemical_formula_weight 1022.10 _symmetry_cell_setting Monoclinic _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_ _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 30.1689(18) _cell_length_b 15.5466(8) _cell_length_c 9.7179(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.356(2) _cell_angle_gamma 90.00 _cell_volume 4556.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.490 _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 Pt1 Pt 0.5000 0.517781(7) 0.7500 0.03329(5) Uani 1 2 d S . . N1 N 0.47091(6) 0.41586(12) 0.64648(18) 0.0344(3) Uani 1 1 d . . . N2 N 0.69697(7) 0.84130(15) 1.3493(2) 0.0529(5) Uani 1 1 d . . . N3 N 0.80273(12) 1.0828(3) 1.6471(4) 0.1019(12) Uani 1 1 d . . . C1 C 0.44246(7) 0.41822(15) 0.5386(2) 0.0387(4) Uani 1 1 d . . . H1A H 0.4322 0.4712 0.5071 0.046 Uiso 1 1 calc R . . C2 C 0.42772(8) 0.34346(15) 0.4721(2) 0.0415(5) Uani 1 1 d . . . H2A H 0.4080 0.3479 0.3975 0.050 Uiso 1 1 calc R . . C3 C 0.44175(7) 0.26364(15) 0.5145(2) 0.0379(4) Uani 1 1 d . . . C4 C 0.47111(7) 0.25944(14) 0.6321(2) 0.0378(4) Uani 1 1 d . . . C5 C 0.48481(7) 0.33673(14) 0.6916(2) 0.0343(4) Uani 1 1 d . . . C6 C 0.48635(9) 0.18098(15) 0.6936(2) 0.0475(5) Uani 1 1 d . . . H6A H 0.4773 0.1288 0.6555 0.057 Uiso 1 1 calc R . . C7 C 0.42683(8) 0.18498(15) 0.4405(2) 0.0422(5) Uani 1 1 d . . . C8 C 0.45679(9) 0.12777(18) 0.3866(3) 0.0572(7) Uani 1 1 d . . . H8A H 0.4870 0.1374 0.3992 0.069 Uiso 1 1 calc R . . C9 C 0.44216(11) 0.0558(2) 0.3134(3) 0.0653(7) Uani 1 1 d . . . H9A H 0.4626 0.0181 0.2762 0.078 Uiso 1 1 calc R . . C10 C 0.39749(12) 0.0405(2) 0.2963(3) 0.0634(8) Uani 1 1 d . . . H10A H 0.3877 -0.0080 0.2484 0.076 Uiso 1 1 calc R . . C13 C 0.53362(8) 0.60421(14) 0.8539(2) 0.0384(4) Uani 1 1 d . . . C11 C 0.36739(10) 0.0964(2) 0.3498(3) 0.0639(8) Uani 1 1 d . . . H11A H 0.3372 0.0857 0.3380 0.077 Uiso 1 1 calc R . . C12 C 0.38162(9) 0.16936(19) 0.4217(3) 0.0530(6) Uani 1 1 d . . . H12A H 0.3610 0.2074 0.4570 0.064 Uiso 1 1 calc R . . C14 C 0.55736(8) 0.65046(15) 0.9228(2) 0.0406(5) Uani 1 1 d . . . C15 C 0.58745(7) 0.70315(15) 1.0042(2) 0.0386(4) Uani 1 1 d . . . C16 C 0.59756(8) 0.78678(16) 0.9639(2) 0.0449(5) Uani 1 1 d . . . H16A H 0.5841 0.8096 0.8850 0.054 Uiso 1 1 calc R . . C17 C 0.62734(9) 0.83611(16) 1.0395(3) 0.0481(5) Uani 1 1 d . . . H17A H 0.6339 0.8914 1.0097 0.058 Uiso 1 1 calc R . . C18 C 0.64777(8) 0.80489(17) 1.1597(2) 0.0441(5) Uani 1 1 d . . . C19 C 0.63719(8) 0.72193(17) 1.2022(2) 0.0481(5) Uani 1 1 d . . . H19A H 0.6499 0.7002 1.2830 0.058 Uiso 1 1 calc R . . C20 C 0.60802(8) 0.67153(16) 1.1256(2) 0.0460(5) Uani 1 1 d . . . H20A H 0.6019 0.6159 1.1547 0.055 Uiso 1 1 calc R . . C21 C 0.67887(8) 0.86111(18) 1.2364(2) 0.0479(5) Uani 1 1 d . . . H21A H 0.6855 0.9145 1.1988 0.057 Uiso 1 1 calc R . . C22 C 0.72370(9) 0.9052(2) 1.4206(3) 0.0542(6) Uani 1 1 d . . . C23 C 0.71995(12) 0.9943(2) 1.4015(4) 0.0641(8) Uani 1 1 d . . . H23A H 0.6992 1.0147 1.3370 0.077 Uiso 1 1 calc R . . C24 C 0.74544(11) 1.0527(2) 1.4736(3) 0.0655(7) Uani 1 1 d . . . H24A H 0.7419 1.1112 1.4569 0.079 Uiso 1 1 calc R . . C25 C 0.77685(12) 1.0245(2) 1.5725(4) 0.0665(9) Uani 1 1 d . . . C26 C 0.77924(12) 0.9349(3) 1.5961(4) 0.0773(10) Uani 1 1 d . . . H26A H 0.7988 0.9141 1.6636 0.093 Uiso 1 1 calc R . . C27 C 0.75360(12) 0.8783(2) 1.5224(3) 0.0706(8) Uani 1 1 d . . . H27A H 0.7562 0.8198 1.5410 0.085 Uiso 1 1 calc R . . C28 C 0.79701(14) 1.1744(3) 1.6293(4) 0.0945(13) Uani 1 1 d . . . H28A H 0.7755 1.1850 1.5568 0.142 Uiso 1 1 calc R . . H28B H 0.8248 1.1999 1.6059 0.142 Uiso 1 1 calc R . . H28C H 0.7869 1.1992 1.7135 0.142 Uiso 1 1 calc R . . C29 C 0.83730(16) 1.0519(4) 1.7373(5) 0.1228(19) Uani 1 1 d . . . H29A H 0.8456 0.9948 1.7101 0.184 Uiso 1 1 calc R . . H29B H 0.8270 1.0507 1.8300 0.184 Uiso 1 1 calc R . . H29C H 0.8625 1.0893 1.7323 0.184 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 Pt1 0.03609(7) 0.02803(6) 0.03554(7) 0.000 -0.00375(4) 0.000 N1 0.0352(9) 0.0325(8) 0.0353(8) 0.0026(7) -0.0040(7) 0.0009(7) N2 0.0476(11) 0.0555(13) 0.0551(12) -0.0043(10) -0.0080(9) -0.0015(10) N3 0.095(2) 0.108(3) 0.101(2) -0.011(2) -0.0394(19) -0.035(2) C1 0.0419(11) 0.0361(11) 0.0378(10) 0.0042(8) -0.0075(8) 0.0007(9) C2 0.0415(11) 0.0430(12) 0.0394(11) 0.0009(9) -0.0125(9) -0.0017(9) C3 0.0376(11) 0.0387(11) 0.0371(10) -0.0010(9) -0.0059(8) -0.0049(9) C4 0.0395(11) 0.0344(10) 0.0391(10) 0.0013(9) -0.0078(8) -0.0020(9) C5 0.0352(10) 0.0324(10) 0.0351(10) 0.0002(8) -0.0041(8) 0.0000(8) C6 0.0615(15) 0.0298(10) 0.0505(13) -0.0019(10) -0.0157(11) -0.0027(10) C7 0.0487(12) 0.0387(12) 0.0388(11) -0.0003(9) -0.0080(9) -0.0070(10) C8 0.0503(14) 0.0498(14) 0.0708(17) -0.0136(13) -0.0148(12) -0.0011(12) C9 0.0716(19) 0.0464(15) 0.0773(19) -0.0164(15) -0.0120(15) 0.0023(15) C10 0.082(2) 0.0462(14) 0.0615(17) -0.0096(13) -0.0077(15) -0.0223(15) C13 0.0414(11) 0.0333(11) 0.0405(11) 0.0025(9) 0.0004(9) 0.0021(9) C11 0.0595(16) 0.0667(18) 0.0654(17) -0.0163(15) -0.0013(13) -0.0277(15) C12 0.0516(14) 0.0576(15) 0.0497(13) -0.0078(12) -0.0034(11) -0.0145(12) C14 0.0420(11) 0.0367(11) 0.0430(11) -0.0025(9) -0.0004(9) -0.0022(9) C15 0.0376(11) 0.0365(11) 0.0417(11) -0.0062(9) -0.0005(9) -0.0017(9) C16 0.0528(14) 0.0393(12) 0.0422(11) -0.0008(9) -0.0072(10) -0.0028(10) C17 0.0559(14) 0.0379(12) 0.0503(13) -0.0021(10) -0.0058(11) -0.0074(11) C18 0.0424(12) 0.0459(13) 0.0439(12) -0.0093(10) -0.0009(9) -0.0017(10) C19 0.0471(13) 0.0537(14) 0.0429(12) 0.0016(10) -0.0073(10) 0.0031(11) C20 0.0476(13) 0.0398(12) 0.0504(13) 0.0048(10) -0.0021(10) -0.0032(10) C21 0.0419(12) 0.0516(14) 0.0499(13) -0.0065(11) -0.0019(10) -0.0011(10) C22 0.0482(14) 0.0584(16) 0.0554(14) -0.0055(13) -0.0087(11) -0.0027(12) C23 0.0590(18) 0.0679(18) 0.0643(19) 0.0005(15) -0.0208(15) 0.0022(15) C24 0.0688(19) 0.0606(17) 0.0663(18) -0.0053(16) -0.0121(14) -0.0083(16) C25 0.0556(18) 0.079(2) 0.0643(19) -0.0088(15) -0.0123(14) -0.0147(14) C26 0.072(2) 0.081(3) 0.077(2) -0.0076(18) -0.0364(17) 0.0077(18) C27 0.077(2) 0.0608(18) 0.0730(19) -0.0024(15) -0.0231(16) 0.0087(16) C28 0.098(3) 0.089(3) 0.097(3) -0.025(2) 0.019(2) -0.052(2) C29 0.092(3) 0.155(4) 0.119(4) 0.006(4) -0.059(3) -0.055(3) 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 Pt1 C13 1.951(2) . ? Pt1 C13 1.951(2) 2_656 ? Pt1 N1 2.0618(18) . ? Pt1 N1 2.0618(18) 2_656 ? N1 C1 1.339(3) . ? N1 C5 1.368(3) . ? N2 C21 1.252(3) . ? N2 C22 1.447(3) . ? N3 C25 1.389(4) . ? N3 C29 1.430(6) . ? N3 C28 1.445(6) . ? C1 C2 1.398(3) . ? C2 C3 1.371(3) . ? C3 C4 1.430(3) . ? C3 C7 1.484(3) . ? C4 C5 1.392(3) . ? C4 C6 1.430(3) . ? C5 C5 1.443(4) 2_656 ? C6 C6 1.355(5) 2_656 ? C7 C8 1.380(4) . ? C7 C12 1.393(3) . ? C8 C9 1.392(4) . ? C9 C10 1.375(5) . ? C10 C11 1.368(5) . ? C011 C14 1.206(3) . ? C11 C12 1.394(4) . ? C14 C15 1.445(3) . ? C15 C16 1.394(3) . ? C15 C20 1.408(3) . ? C16 C17 1.380(3) . ? C17 C18 1.395(3) . ? C18 C19 1.394(4) . ? C18 C21 1.472(3) . ? C19 C20 1.382(3) . ? C22 C27 1.388(4) . ? C22 C23 1.401(4) . ? C23 C24 1.371(5) . ? C24 C25 1.404(5) . ? C25 C26 1.412(6) . ? C26 C27 1.363(5) . ?