#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4060624.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_4060624 _journal_name_full 'Organometallics' _journal_year 2006 _chemical_formula_sum 'C22 H24 Br2 N4 Ni' _chemical_formula_weight 562.98 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.226(3) _cell_length_b 8.622(3) _cell_length_c 9.288(3) _cell_angle_alpha 108.209(7) _cell_angle_beta 111.384(7) _cell_angle_gamma 96.103(8) _cell_volume 564.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 1.657 _diffrn_ambient_temperature 153(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 0.0000 1.0000 1.0000 0.0593(4) Uani 1 2 d S . . Br Br 0.18317(8) 1.24444(9) 1.03386(8) 0.0688(3) Uani 1 1 d . . . C1 C 0.0542(7) 0.8796(8) 0.8215(7) 0.0553(15) Uani 1 1 d . A . C2 C 0.1925(8) 0.7363(8) 0.6729(7) 0.0546(15) Uani 1 1 d . A . C3 C 0.0429(7) 0.7566(7) 0.5650(7) 0.0486(14) Uani 1 1 d . A . C4 C -0.0015(10) 0.6933(11) 0.3955(8) 0.085(2) Uani 1 1 d . . . H4 H -0.1067 0.7072 0.3180 0.103 Uiso 1 1 calc R . . C5 C 0.1105(9) 0.6108(9) 0.3442(8) 0.0668(18) Uani 1 1 d . . . H5 H 0.0830 0.5677 0.2283 0.080 Uiso 1 1 calc R . . C6 C 0.2597(9) 0.5872(8) 0.4510(8) 0.0637(17) Uani 1 1 d . . . H6 H 0.3330 0.5265 0.4088 0.076 Uiso 1 1 calc R . . C7 C 0.3067(10) 0.6501(11) 0.6205(9) 0.092(3) Uani 1 1 d . . . H7 H 0.4117 0.6353 0.6974 0.110 Uiso 1 1 calc R . . N1 N 0.1936(7) 0.8107(9) 0.8301(6) 0.090(2) Uani 1 1 d . . . N2 N -0.0373(6) 0.8468(6) 0.6598(6) 0.0527(12) Uani 1 1 d . . . C8 C 0.3530(15) 0.8685(18) 0.9938(13) 0.062(4) Uani 0.576(11) 1 d P A 1 H8A H 0.4670 0.8788 0.9801 0.075 Uiso 0.576(11) 1 calc PR A 1 H8B H 0.3542 0.9780 1.0716 0.075 Uiso 0.576(11) 1 calc PR A 1 C9 C 0.325(2) 0.733(2) 1.052(2) 0.080(5) Uani 0.576(11) 1 d P A 1 H9 H 0.2092 0.6987 1.0479 0.096 Uiso 0.576(11) 1 calc PR A 1 C10 C 0.4458(19) 0.657(2) 1.1081(18) 0.094(5) Uani 0.576(11) 1 d P A 1 H10A H 0.5630 0.6877 1.1139 0.113 Uiso 0.576(11) 1 calc PR A 1 H10B H 0.4175 0.5695 1.1437 0.113 Uiso 0.576(11) 1 calc PR A 1 C8A C -0.158(3) 0.953(3) 0.619(3) 0.061(6) Uani 0.424(11) 1 d P A 2 H8C H -0.1506 1.0404 0.7218 0.073 Uiso 0.424(11) 1 calc PR A 2 H8D H -0.1271 1.0100 0.5511 0.073 Uiso 0.424(11) 1 calc PR A 2 C9A C -0.332(3) 0.843(3) 0.527(2) 0.069(5) Uani 0.424(11) 1 d P A 2 H9A H -0.3732 0.7791 0.5792 0.083 Uiso 0.424(11) 1 calc PR A 2 C10A C -0.442(2) 0.822(4) 0.373(3) 0.151(13) Uani 0.424(11) 1 d P A 2 H10C H -0.4063 0.8831 0.3162 0.181 Uiso 0.424(11) 1 calc PR A 2 H10D H -0.5578 0.7447 0.3192 0.181 Uiso 0.424(11) 1 calc PR A 2 C11 C -0.2253(17) 0.865(2) 0.5803(17) 0.057(4) Uani 0.576(11) 1 d P A 1 H11A H -0.3086 0.7524 0.5155 0.085 Uiso 0.576(11) 1 calc PR A 1 H11B H -0.2300 0.9252 0.5061 0.085 Uiso 0.576(11) 1 calc PR A 1 H11C H -0.2603 0.9275 0.6674 0.085 Uiso 0.576(11) 1 calc PR A 1 C11A C 0.289(3) 0.738(3) 0.970(2) 0.059(5) Uani 0.424(11) 1 d P A 2 H11D H 0.2500 0.6143 0.9219 0.088 Uiso 0.424(11) 1 calc PR A 2 H11E H 0.2557 0.7812 1.0636 0.088 Uiso 0.424(11) 1 calc PR A 2 H11F H 0.4204 0.7730 1.0109 0.088 Uiso 0.424(11) 1 calc PR A 2 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 0.0395(6) 0.0879(8) 0.0355(6) 0.0046(5) 0.0150(4) 0.0183(5) Br 0.0541(4) 0.0916(5) 0.0485(4) 0.0081(3) 0.0245(3) 0.0160(3) C1 0.037(3) 0.075(4) 0.043(3) 0.013(3) 0.014(3) 0.011(3) C2 0.052(3) 0.071(4) 0.044(3) 0.015(3) 0.027(3) 0.022(3) C3 0.046(3) 0.058(4) 0.040(3) 0.016(3) 0.020(3) 0.007(3) C4 0.072(5) 0.155(8) 0.045(4) 0.042(4) 0.031(3) 0.051(5) C5 0.068(4) 0.090(5) 0.041(3) 0.014(3) 0.032(3) 0.014(4) C6 0.070(4) 0.076(4) 0.058(4) 0.023(3) 0.041(4) 0.026(3) C7 0.075(5) 0.155(8) 0.049(4) 0.029(4) 0.030(4) 0.061(5) N1 0.058(3) 0.172(6) 0.034(3) 0.020(3) 0.019(2) 0.061(4) N2 0.049(3) 0.074(3) 0.044(3) 0.027(2) 0.021(2) 0.026(2) C8 0.048(6) 0.064(9) 0.059(7) 0.007(6) 0.019(5) 0.019(6) C9 0.060(8) 0.156(16) 0.066(10) 0.071(11) 0.041(8) 0.049(9) C10 0.080(10) 0.126(13) 0.092(11) 0.057(10) 0.040(8) 0.027(9) C8A 0.056(13) 0.077(15) 0.044(10) 0.027(10) 0.017(10) 0.002(10) C9A 0.056(11) 0.098(14) 0.062(12) 0.041(10) 0.023(10) 0.024(11) C10A 0.057(12) 0.25(3) 0.110(18) 0.12(2) -0.024(12) -0.036(15) C11 0.025(8) 0.090(12) 0.045(8) 0.022(8) 0.007(7) 0.017(8) C11A 0.083(13) 0.082(14) 0.036(9) 0.038(10) 0.031(10) 0.042(11) 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 C1 1.894(6) . ? Ni C1 1.894(6) 2_577 ? Ni Br 2.3187(10) . ? Ni Br 2.3187(10) 2_577 ? C1 N2 1.329(7) . ? C1 N1 1.334(7) . ? C2 C3 1.344(8) . ? C2 C7 1.388(8) . ? C2 N1 1.395(7) . ? C3 C4 1.382(8) . ? C3 N2 1.386(7) . ? C4 C5 1.352(9) . ? C5 C6 1.350(8) . ? C6 C7 1.379(9) . ? N1 C8 1.488(11) . ? N1 C11A 1.61(2) . ? N2 C8A 1.45(2) . ? N2 C11 1.500(14) . ? C8 C9 1.46(2) . ? C9 C10 1.294(19) . ? C8A C9A 1.41(2) . ? C9A C10A 1.32(3) . ?