#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008957.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_2008957 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; Bromo(1,10-phenanthroline-N,N')(triphenylphosphine)copper(I) ; loop_ _publ_author_name 'Jin, Qiong-Hua ' 'Xin, Xiu-Lan' 'Zhu, Fu-Jiang' _chemical_formula_moiety 'C30 H23 Cu Br N2 P' _chemical_formula_sum 'C30 H23 Br Cu N2 P' _chemical_formula_iupac '[Cu Br (C12 H8 N2) (C18 H15 P1)]' _chemical_formula_weight 585.92 _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 8.409(4) _cell_length_b 9.327(4) _cell_length_c 18.144(7) _cell_angle_alpha 78.555(14) _cell_angle_beta 76.85(2) _cell_angle_gamma 70.50(2) _cell_volume 1294.5(10) _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_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Br 0.93526(5) 0.93314(4) 0.32558(2) 0.04722(13) Uani d . 1 . Br Cu 0.77266(5) 0.76632(4) 0.31549(2) 0.04211(13) Uani d . 1 . Cu P 0.71397(11) 0.76717(9) 0.20406(4) 0.0367(2) Uani d . 1 . P N1 0.5927(3) 0.7830(3) 0.41570(14) 0.0392(6) Uani d . 1 . N N2 0.8794(3) 0.5540(3) 0.37886(14) 0.0385(6) Uani d . 1 . N H1 0.430(5) 0.988(4) 0.390(2) 0.063(2) Uiso d . 1 . H H2 0.271(5) 0.967(4) 0.513(2) 0.063(2) Uiso d . 1 . H H3 0.321(5) 0.778(4) 0.610(2) 0.063(2) Uiso d . 1 . H H5 0.521(5) 0.526(4) 0.646(2) 0.063(2) Uiso d . 1 . H H6 0.768(5) 0.316(4) 0.610(2) 0.063(2) Uiso d . 1 . H H8 1.022(5) 0.211(4) 0.515(2) 0.063(2) Uiso d . 1 . H H9 1.169(5) 0.232(4) 0.395(2) 0.063(2) Uiso d . 1 . H H10 1.085(5) 0.460(4) 0.313(2) 0.063(2) Uiso d . 1 . H H14 0.858(5) 0.451(4) 0.229(2) 0.063(2) Uiso d . 1 . H H15 0.801(5) 0.230(4) 0.223(2) 0.063(2) Uiso d . 1 . H H16 0.534(5) 0.253(4) 0.191(2) 0.063(2) Uiso d . 1 . H H17 0.353(5) 0.493(4) 0.158(2) 0.063(2) Uiso d . 1 . H H18 0.422(5) 0.703(4) 0.170(2) 0.063(2) Uiso d . 1 . H H20 0.384(5) 0.927(4) 0.270(2) 0.063(2) Uiso d . 1 . H H21 0.156(5) 1.129(4) 0.234(2) 0.063(2) Uiso d . 1 . H H22 0.169(5) 1.270(4) 0.120(2) 0.063(2) Uiso d . 1 . H H23 0.425(5) 1.185(4) 0.030(2) 0.063(2) Uiso d . 1 . H H24 0.639(5) 0.985(4) 0.065(2) 0.063(2) Uiso d . 1 . H H26 0.839(5) 0.641(4) 0.060(2) 0.063(2) Uiso d . 1 . H H27 1.074(5) 0.638(4) -0.029(2) 0.063(2) Uiso d . 1 . H H28 1.263(5) 0.765(4) -0.032(2) 0.063(2) Uiso d . 1 . H H29 1.220(5) 0.896(4) 0.073(2) 0.063(2) Uiso d . 1 . H H30 0.979(5) 0.892(4) 0.167(2) 0.063(2) Uiso d . 1 . H C1 0.4533(5) 0.8967(4) 0.4344(2) 0.0546(9) Uani d . 1 . C C2 0.3503(6) 0.8963(4) 0.5057(2) 0.0641(12) Uani d . 1 . C C3 0.3909(5) 0.7742(4) 0.5603(2) 0.0552(9) Uani d . 1 . C C4 0.5360(4) 0.6509(4) 0.5433(2) 0.0412(7) Uani d . 1 . C C5 0.5894(5) 0.5171(4) 0.5967(2) 0.0496(8) Uani d . 1 . C C6 0.7303(5) 0.4036(4) 0.5785(2) 0.0526(9) Uani d . 1 . C C7 0.8348(4) 0.4088(3) 0.5038(2) 0.0427(7) Uani d . 1 . C C8 0.9839(5) 0.2926(4) 0.4812(2) 0.0616(11) Uani d . 1 . C C9 1.0757(5) 0.3076(4) 0.4104(2) 0.0621(11) Uani d . 1 . C C10 1.0199(5) 0.4406(4) 0.3607(2) 0.0508(9) Uani d . 1 . C C11 0.7866(4) 0.5378(3) 0.4499(2) 0.0355(6) Uani d . 1 . C C12 0.6348(4) 0.6602(3) 0.4700(2) 0.0354(6) Uani d . 1 . C C13 0.6497(4) 0.6021(3) 0.1971(2) 0.0418(7) Uani d . 1 . C C14 0.7594(5) 0.4575(4) 0.2156(2) 0.0502(9) Uani d . 1 . C C15 0.7176(6) 0.3269(4) 0.2143(2) 0.0595(10) Uani d . 1 . C C16 0.5653(7) 0.3397(5) 0.1954(3) 0.0702(12) Uani d . 1 . C C17 0.4540(7) 0.4815(5) 0.1772(3) 0.0822(15) Uani d . 1 . C C18 0.4974(6) 0.6122(4) 0.1778(3) 0.0659(12) Uani d . 1 . C C19 0.5396(4) 0.9311(3) 0.1723(2) 0.0379(7) Uani d . 1 . C C20 0.3891(5) 0.9785(4) 0.2241(2) 0.0546(9) Uani d . 1 . C C21 0.2546(5) 1.1017(5) 0.2036(3) 0.0629(11) Uani d . 1 . C C22 0.2684(6) 1.1823(5) 0.1316(3) 0.0643(11) Uani d . 1 . C C23 0.4165(6) 1.1372(5) 0.0798(2) 0.0605(10) Uani d . 1 . C C24 0.5497(5) 1.0127(4) 0.0995(2) 0.0478(8) Uani d . 1 . C C25 0.8922(4) 0.7629(3) 0.1245(2) 0.0380(7) Uani d . 1 . C C26 0.9169(5) 0.6875(4) 0.0627(2) 0.0535(9) Uani d . 1 . C C27 1.0553(6) 0.6883(5) 0.0048(2) 0.0659(12) Uani d . 1 . C C28 1.1665(5) 0.7642(5) 0.0071(2) 0.0643(11) Uani d . 1 . C C29 1.1416(5) 0.8430(5) 0.0667(2) 0.0615(10) Uani d . 1 . C C30 1.0063(5) 0.8399(4) 0.1262(2) 0.0499(8) Uani d . 1 . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br 0.0569(2) 0.0468(2) 0.0388(2) -0.0208(2) -0.0054(2) -0.00202(13) Cu 0.0489(3) 0.0450(2) 0.0299(2) -0.0150(2) -0.0029(2) -0.0024(2) P 0.0427(5) 0.0388(4) 0.0292(4) -0.0171(4) -0.0028(3) -0.0013(3) N1 0.043(2) 0.0352(12) 0.0350(13) -0.0099(12) -0.0017(12) -0.0049(10) N2 0.0365(15) 0.0404(13) 0.0340(13) -0.0075(11) -0.0026(11) -0.0057(10) C1 0.058(2) 0.042(2) 0.049(2) -0.003(2) 0.003(2) -0.007(2) C2 0.059(3) 0.052(2) 0.058(2) 0.008(2) 0.008(2) -0.018(2) C3 0.050(2) 0.065(2) 0.046(2) -0.015(2) 0.009(2) -0.018(2) C4 0.042(2) 0.049(2) 0.034(2) -0.0179(15) -0.0003(14) -0.0075(13) C5 0.048(2) 0.067(2) 0.032(2) -0.023(2) -0.001(2) 0.001(2) C6 0.058(2) 0.058(2) 0.040(2) -0.022(2) -0.012(2) 0.011(2) C7 0.044(2) 0.044(2) 0.039(2) -0.0117(15) -0.0129(15) 0.0020(13) C8 0.061(3) 0.053(2) 0.057(2) -0.001(2) -0.020(2) 0.007(2) C9 0.051(2) 0.054(2) 0.064(3) 0.009(2) -0.011(2) -0.013(2) C10 0.046(2) 0.059(2) 0.040(2) -0.006(2) -0.002(2) -0.012(2) C11 0.035(2) 0.042(2) 0.033(2) -0.0153(13) -0.0067(13) -0.0051(12) C12 0.038(2) 0.0387(15) 0.0322(15) -0.0160(13) -0.0049(13) -0.0049(12) C13 0.053(2) 0.042(2) 0.032(2) -0.021(2) -0.0031(15) -0.0002(12) C14 0.059(2) 0.043(2) 0.048(2) -0.015(2) -0.009(2) -0.0054(15) C15 0.082(3) 0.044(2) 0.048(2) -0.018(2) -0.007(2) -0.005(2) C16 0.097(4) 0.052(2) 0.073(3) -0.041(2) -0.007(3) -0.011(2) C17 0.080(3) 0.074(3) 0.117(4) -0.041(3) -0.037(3) -0.014(3) C18 0.069(3) 0.045(2) 0.091(3) -0.023(2) -0.030(2) 0.002(2) C19 0.040(2) 0.0380(15) 0.039(2) -0.0178(14) -0.0030(14) -0.0048(12) C20 0.050(2) 0.056(2) 0.049(2) -0.018(2) 0.007(2) 0.000(2) C21 0.040(2) 0.066(2) 0.075(3) -0.013(2) 0.003(2) -0.013(2) C22 0.056(3) 0.058(2) 0.076(3) -0.009(2) -0.022(2) -0.005(2) C23 0.066(3) 0.061(2) 0.050(2) -0.013(2) -0.023(2) 0.005(2) C24 0.054(2) 0.048(2) 0.038(2) -0.014(2) -0.008(2) -0.0015(14) C25 0.041(2) 0.043(2) 0.0267(14) -0.0121(14) -0.0034(13) -0.0009(12) C26 0.059(2) 0.062(2) 0.045(2) -0.028(2) 0.004(2) -0.017(2) C27 0.077(3) 0.068(2) 0.048(2) -0.022(2) 0.012(2) -0.024(2) C28 0.053(2) 0.084(3) 0.048(2) -0.023(2) 0.011(2) -0.010(2) C29 0.058(3) 0.089(3) 0.046(2) -0.042(2) 0.002(2) -0.007(2) C30 0.054(2) 0.068(2) 0.034(2) -0.027(2) -0.003(2) -0.009(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br Cu . 2.4436(10) yes Cu N1 . 2.079(3) yes Cu N2 . 2.104(2) yes Cu P . 2.1856(12) yes P C25 . 1.825(3) no P C13 . 1.828(3) no P C19 . 1.833(3) no N1 C1 . 1.321(4) no N1 C12 . 1.360(4) no N2 C10 . 1.324(4) no N2 C11 . 1.356(4) no C1 C2 . 1.383(5) no C2 C3 . 1.358(5) no C3 C4 . 1.393(5) no C4 C12 . 1.402(4) no C4 C5 . 1.428(5) no C5 C6 . 1.326(5) no C6 C7 . 1.438(5) no C7 C8 . 1.396(5) no C7 C11 . 1.399(4) no C8 C9 . 1.347(6) no C9 C10 . 1.391(5) no C11 C12 . 1.430(4) no C13 C18 . 1.372(5) no C13 C14 . 1.383(5) no C14 C15 . 1.381(5) no C15 C16 . 1.362(6) no C16 C17 . 1.370(6) no C17 C18 . 1.387(5) no C19 C24 . 1.388(4) no C19 C20 . 1.389(5) no C20 C21 . 1.375(6) no C21 C22 . 1.373(6) no C22 C23 . 1.373(6) no C23 C24 . 1.371(5) no C25 C26 . 1.379(5) no C25 C30 . 1.386(5) no C26 C27 . 1.380(5) no C27 C28 . 1.360(6) no C28 C29 . 1.364(6) no C29 C30 . 1.383(5) no