#------------------------------------------------------------------------------ #$Date: 2025-08-20 13:05:43 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301829 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060328.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_4060328 loop_ _publ_author_name 'Nelkenbaum, Elza' 'Kapon, Moshe' 'Eisen, Moris S.' _publ_section_title ; Synthesis and Molecular Structures of Neutral Nickel Complexes. Catalytic Activity of (Benzamidinato)(acetylacetonato)nickel for the Addition Polymerization of Norbornene, the Oligomerization of Ethylene, and the Dimerization of Propylene ; _journal_issue 11 _journal_name_full Organometallics _journal_page_first 2645 _journal_page_last 2659 _journal_paper_doi 10.1021/om0490379 _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C24 H46 N4 Ni O2 Si2' _chemical_formula_weight 537.54 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 101.0250(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.8590(2) _cell_length_b 13.9810(3) _cell_length_c 20.4510(6) _cell_measurement_temperature 230.0(2) _cell_volume 3047.56(12) _diffrn_ambient_temperature 230.0(2) _exptl_crystal_density_diffrn 1.172 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4060328 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' 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 0.26387(2) 0.201616(19) 0.181118(14) 0.03247(10) Uani 1 1 d . . . Si1 Si -0.06056(5) 0.16809(5) 0.12218(3) 0.03455(16) Uani 1 1 d . . . C2 C -0.0897(3) 0.1571(2) 0.20875(14) 0.0489(6) Uani 1 1 d . . . H2A H -0.114(3) 0.218(2) 0.2250(15) 0.068(9) Uiso 1 1 d . . . H2B H -0.021(3) 0.134(2) 0.2382(15) 0.068(9) Uiso 1 1 d . . . H2C H -0.165(3) 0.118(2) 0.2085(15) 0.074(9) Uiso 1 1 d . . . C3 C -0.0585(3) 0.0453(2) 0.08720(18) 0.0521(7) Uani 1 1 d . . . H3A H -0.054(3) 0.046(2) 0.0416(17) 0.072(10) Uiso 1 1 d . . . H3B H -0.138(3) 0.015(2) 0.0874(15) 0.079(10) Uiso 1 1 d . . . H3C H 0.008(3) 0.008(2) 0.1122(15) 0.068(9) Uiso 1 1 d . . . C4 C -0.2005(2) 0.2312(2) 0.07426(16) 0.0482(6) Uani 1 1 d . . . H4A H -0.201(3) 0.298(2) 0.0869(16) 0.076(10) Uiso 1 1 d . . . H4B H -0.281(3) 0.202(2) 0.0843(16) 0.081(10) Uiso 1 1 d . . . H4C H -0.199(2) 0.2312(18) 0.0307(14) 0.046(7) Uiso 1 1 d . . . N5 N 0.08290(16) 0.22336(13) 0.12556(9) 0.0330(4) Uani 1 1 d . . . C6 C 0.1283(2) 0.26640(15) 0.07766(11) 0.0321(5) Uani 1 1 d . . . C7 C 0.0446(2) 0.28695(15) 0.01143(11) 0.0335(5) Uani 1 1 d . . . C8 C 0.0338(2) 0.22044(18) -0.03916(12) 0.0412(6) Uani 1 1 d . . . H8 H 0.080(2) 0.1630(18) -0.0319(12) 0.046(7) Uiso 1 1 d . . . C9 C -0.0439(3) 0.2383(2) -0.09980(13) 0.0538(7) Uani 1 1 d . . . H9 H -0.049(2) 0.1955(17) -0.1332(14) 0.048(7) Uiso 1 1 d . . . C10 C -0.1115(3) 0.3222(2) -0.11026(14) 0.0604(8) Uani 1 1 d . . . H10 H -0.163(3) 0.334(2) -0.1515(16) 0.078(10) Uiso 1 1 d . . . C11 C -0.1015(3) 0.3878(2) -0.05990(15) 0.0581(8) Uani 1 1 d . . . H11 H -0.147(3) 0.441(2) -0.0684(15) 0.068(9) Uiso 1 1 d . . . C12 C -0.0241(2) 0.37074(18) 0.00103(13) 0.0458(6) Uani 1 1 d . . . H12 H -0.020(2) 0.4161(17) 0.0352(12) 0.045(7) Uiso 1 1 d . . . N13 N 0.24963(16) 0.28836(13) 0.08936(9) 0.0356(4) Uani 1 1 d . . . Si14 Si 0.34092(6) 0.32702(6) 0.03389(4) 0.04763(19) Uani 1 1 d . . . C15 C 0.4638(4) 0.4113(4) 0.0785(2) 0.0806(12) Uani 1 1 d . . . H15A H 0.423(4) 0.471(3) 0.081(2) 0.14(2) Uiso 1 1 d . . . H15B H 0.522(4) 0.424(3) 0.054(2) 0.124(16) Uiso 1 1 d . . . H15C H 0.509(4) 0.387(3) 0.119(2) 0.129(16) Uiso 1 1 d . . . C16 C 0.2625(3) 0.3965(3) -0.04082(17) 0.0651(9) Uani 1 1 d . . . H16A H 0.223(3) 0.452(3) -0.0300(18) 0.095(13) Uiso 1 1 d . . . H16B H 0.200(3) 0.359(2) -0.0704(16) 0.078(10) Uiso 1 1 d . . . H16C H 0.323(3) 0.414(2) -0.0624(15) 0.070(9) Uiso 1 1 d . . . C17 C 0.4171(4) 0.2222(3) 0.0019(2) 0.0759(10) Uani 1 1 d . . . H17A H 0.453(3) 0.181(3) 0.036(2) 0.098(13) Uiso 1 1 d . . . H17B H 0.478(4) 0.245(3) -0.017(2) 0.114(15) Uiso 1 1 d . . . H17C H 0.363(4) 0.185(3) -0.026(2) 0.103(15) Uiso 1 1 d . . . O18 O 0.30037(16) 0.08987(12) 0.12460(8) 0.0477(4) Uani 1 1 d . . . C19 C 0.2867(2) 0.00208(18) 0.13645(13) 0.0477(6) Uani 1 1 d . . . C20 C 0.3149(4) -0.0657(3) 0.08393(19) 0.0697(10) Uani 1 1 d . . . H20A H 0.394(4) -0.058(3) 0.076(2) 0.116(16) Uiso 1 1 d . . . H20B H 0.275(4) -0.047(3) 0.041(2) 0.117(14) Uiso 1 1 d . . . H20C H 0.321(4) -0.131(3) 0.0968(19) 0.115(14) Uiso 1 1 d . . . C21 C 0.2470(2) -0.03466(19) 0.19231(14) 0.0486(7) Uani 1 1 d . . . H21 H 0.240(2) -0.102(2) 0.1960(13) 0.062(8) Uiso 1 1 d . . . C22 C 0.2149(2) 0.01846(17) 0.24420(12) 0.0428(6) Uani 1 1 d . . . C23 C 0.1713(4) -0.0337(3) 0.30015(19) 0.0676(10) Uani 1 1 d . . . H23A H 0.107(5) -0.007(4) 0.311(2) 0.15(2) Uiso 1 1 d . . . H23B H 0.229(4) -0.030(3) 0.337(2) 0.132(17) Uiso 1 1 d . . . H23C H 0.154(4) -0.096(3) 0.2927(19) 0.112(14) Uiso 1 1 d . . . O24 O 0.21956(14) 0.10885(11) 0.24948(8) 0.0399(4) Uani 1 1 d . . . N25 N 0.46283(18) 0.19862(15) 0.23353(11) 0.0480(5) Uani 1 1 d . . . C26 C 0.4931(3) 0.1185(3) 0.2795(2) 0.0841(13) Uani 1 1 d . . . H26A H 0.472(4) 0.062(3) 0.253(2) 0.115(15) Uiso 1 1 d . . . H26B H 0.435(4) 0.118(3) 0.317(2) 0.146(19) Uiso 1 1 d . . . H26C H 0.576(3) 0.123(2) 0.3001(16) 0.080(10) Uiso 1 1 d . . . C27 C 0.5482(3) 0.1917(5) 0.1858(2) 0.0995(16) Uani 1 1 d . . . H27A H 0.534(9) 0.136(7) 0.165(5) 0.36(6) Uiso 1 1 d . . . H27B H 0.634(4) 0.208(3) 0.214(2) 0.115(13) Uiso 1 1 d . . . H27C H 0.533(4) 0.242(3) 0.154(2) 0.109(15) Uiso 1 1 d . . . C28 C 0.4808(3) 0.2900(3) 0.2671(3) 0.0982(15) Uani 1 1 d . . . H28A H 0.5543 0.2858 0.3024 0.099(12) Uiso 1 1 calc R . . H28B H 0.4980 0.3376 0.2355 0.33(5) Uiso 1 1 calc R . . C29 C 0.3771(3) 0.3223(3) 0.2952(2) 0.0867(12) Uani 1 1 d . . . H29A H 0.3950 0.3864 0.3126 0.075(9) Uiso 1 1 calc R . . H29B H 0.3695 0.2811 0.3324 0.22(3) Uiso 1 1 calc R . . N30 N 0.25669(18) 0.32337(14) 0.24820(10) 0.0419(5) Uani 1 1 d . . . C31 C 0.1554(4) 0.3126(3) 0.28607(19) 0.0649(9) Uani 1 1 d . . . H31A H 0.168(3) 0.256(3) 0.3107(17) 0.083(11) Uiso 1 1 d . . . H31B H 0.076(4) 0.313(3) 0.256(2) 0.108(14) Uiso 1 1 d . . . H31C H 0.160(3) 0.363(2) 0.3195(17) 0.088(10) Uiso 1 1 d . . . C32 C 0.2375(5) 0.4140(2) 0.2118(2) 0.0711(10) Uani 1 1 d . . . H32A H 0.312(4) 0.422(2) 0.1858(18) 0.101(12) Uiso 1 1 d . . . H32B H 0.233(3) 0.463(2) 0.2418(16) 0.081(10) Uiso 1 1 d . . . H32C H 0.157(3) 0.410(2) 0.1863(16) 0.070(11) Uiso 1 1 d . . . 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 0.03074(16) 0.03368(16) 0.03261(17) -0.00136(12) 0.00514(11) 0.00004(12) Si1 0.0299(3) 0.0379(3) 0.0362(4) 0.0006(3) 0.0075(3) -0.0020(3) C2 0.0410(15) 0.0647(19) 0.0434(16) 0.0066(14) 0.0145(12) -0.0044(14) C3 0.0465(16) 0.0439(16) 0.064(2) -0.0031(14) 0.0064(15) -0.0034(13) C4 0.0355(14) 0.0598(18) 0.0490(18) 0.0005(14) 0.0073(12) 0.0036(13) N5 0.0325(9) 0.0357(10) 0.0313(10) 0.0009(8) 0.0074(8) -0.0020(8) C6 0.0349(11) 0.0284(11) 0.0326(12) -0.0029(9) 0.0053(9) 0.0010(9) C7 0.0334(11) 0.0371(12) 0.0305(12) 0.0032(10) 0.0073(9) -0.0033(10) C8 0.0414(13) 0.0461(15) 0.0371(14) -0.0039(11) 0.0099(11) -0.0045(11) C9 0.0527(16) 0.074(2) 0.0351(15) -0.0138(14) 0.0092(12) -0.0133(15) C10 0.0527(16) 0.087(2) 0.0369(16) 0.0108(15) -0.0037(13) -0.0062(16) C11 0.0600(17) 0.0595(18) 0.0521(18) 0.0178(15) 0.0038(14) 0.0099(15) C12 0.0555(16) 0.0389(14) 0.0411(15) 0.0029(12) 0.0047(12) 0.0030(12) N13 0.0327(10) 0.0403(11) 0.0338(10) 0.0013(8) 0.0063(8) -0.0041(8) Si14 0.0411(4) 0.0632(5) 0.0405(4) 0.0041(3) 0.0127(3) -0.0135(3) C15 0.071(2) 0.104(3) 0.065(2) 0.013(2) 0.010(2) -0.047(2) C16 0.064(2) 0.082(3) 0.0509(19) 0.0165(17) 0.0159(16) -0.0177(19) C17 0.064(2) 0.101(3) 0.070(2) 0.003(2) 0.031(2) 0.011(2) O18 0.0533(10) 0.0449(11) 0.0454(10) -0.0037(8) 0.0109(8) 0.0082(8) C19 0.0400(13) 0.0453(15) 0.0501(16) -0.0101(12) -0.0104(12) 0.0125(11) C20 0.086(3) 0.060(2) 0.058(2) -0.0209(16) 0.0004(19) 0.0255(19) C21 0.0547(16) 0.0313(13) 0.0530(17) -0.0004(12) -0.0068(13) 0.0047(11) C22 0.0389(13) 0.0389(14) 0.0445(14) 0.0039(11) -0.0073(11) -0.0014(11) C23 0.090(3) 0.0498(19) 0.060(2) 0.0143(16) 0.006(2) -0.0183(19) O24 0.0443(9) 0.0353(9) 0.0388(9) 0.0007(7) 0.0042(7) -0.0005(7) N25 0.0344(10) 0.0567(13) 0.0511(13) -0.0031(11) 0.0037(9) -0.0011(10) C26 0.0485(19) 0.093(3) 0.094(3) 0.030(2) -0.028(2) -0.0040(19) C27 0.0364(17) 0.179(5) 0.086(3) 0.026(3) 0.0162(17) 0.012(2) C28 0.0435(17) 0.103(3) 0.135(4) -0.061(3) -0.014(2) -0.0048(18) C29 0.060(2) 0.107(3) 0.084(3) -0.057(2) -0.0079(18) -0.0004(19) N30 0.0449(11) 0.0409(11) 0.0398(12) -0.0076(9) 0.0078(9) -0.0042(9) C31 0.085(3) 0.058(2) 0.063(2) -0.0181(18) 0.0408(19) -0.0068(17) C32 0.114(3) 0.0372(17) 0.068(2) -0.0097(15) 0.032(2) -0.0042(18) 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 O18 2.0272(16) . ? Ni O24 2.0311(16) . ? Ni N5 2.0955(17) . ? Ni N30 2.1970(19) . ? Ni N13 2.2147(18) . ? Ni N25 2.2210(19) . ? Ni C6 2.505(2) . ? Si1 N5 1.7284(18) . ? Si1 C3 1.862(3) . ? Si1 C2 1.863(3) . ? Si1 C4 1.865(3) . ? N5 C6 1.322(3) . ? C6 N13 1.329(3) . ? C6 C7 1.507(3) . ? C7 C8 1.379(3) . ? C7 C12 1.384(3) . ? C8 C9 1.383(4) . ? C9 C10 1.377(4) . ? C10 C11 1.368(4) . ? C11 C12 1.384(4) . ? N13 Si14 1.7298(19) . ? Si14 C17 1.861(4) . ? Si14 C16 1.872(3) . ? Si14 C15 1.881(3) . ? O18 C19 1.265(3) . ? C19 C21 1.394(4) . ? C19 C20 1.507(4) . ? C21 C22 1.393(4) . ? C22 O24 1.269(3) . ? C22 C23 1.507(4) . ? N25 C28 1.445(4) . ? N25 C26 1.459(4) . ? N25 C27 1.472(5) . ? C28 C29 1.432(5) . ? C29 N30 1.468(4) . ? N30 C32 1.464(4) . ? N30 C31 1.469(4) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139096187