#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006058.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_2006058 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 425 _journal_page_last 428 _publ_section_title ; \m-1,4-Bis(diphenylphosphino)phenylene-P,P'-bis[\m~3~-benzylidene- octacarbonyl-triangulo-tricobalt(3 Co---Co)] ; _chemical_formula_iupac '[{Co (C O)8 (C7 H5)}2 (C30 H24 P2)]' _chemical_formula_sum 'C60 H34 Co6 O16 P2' _chemical_formula_weight 1426.39 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 9.324(3) _cell_length_b 17.688(4) _cell_length_c 17.810(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.77(3) _cell_angle_gamma 90.00 _cell_volume 2922.4(15) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.621 _cell_measurement_temperature 193(2) _refine_ls_R_factor_obs 0.0487 _refine_ls_wR_factor_obs 0.0434 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co1 1 0.09102(8) 0.58075(4) 0.26118(4) 0.0198(3) Co2 1 0.06435(9) 0.59381(5) 0.12244(4) 0.0291(3) Co3 1 0.24986(9) 0.66948(5) 0.19806(4) 0.0251(3) C1 1 0.0471(6) 0.6685(3) 0.2012(3) 0.0191(18) C2 1 -0.0608(6) 0.7285(3) 0.2045(3) 0.023(2) C3 1 -0.0258(7) 0.8003(3) 0.2318(3) 0.031(2) H3 1 0.0748(7) 0.8118(3) 0.2493(3) 0.040 C4 1 -0.1291(8) 0.8565(3) 0.2353(3) 0.037(2) H4 1 -0.1007(8) 0.9069(3) 0.2543(3) 0.040 C5 1 -0.2725(8) 0.8412(4) 0.2117(4) 0.047(3) H5 1 -0.3463(8) 0.8803(4) 0.2142(4) 0.040 C6 1 -0.3091(7) 0.7710(4) 0.1850(4) 0.050(3) H6 1 -0.4105(7) 0.7598(4) 0.1691(4) 0.040 C7 1 -0.2084(7) 0.7159(4) 0.1801(4) 0.040(3) H7 1 -0.2388(6) 0.6666(4) 0.1591(4) 0.040 P1 1 0.13083(16) 0.61497(8) 0.38215(8) 0.0180(5) C8 1 0.0489(5) 0.5505(3) 0.4472(3) 0.0166(19) C9 1 0.0027(6) 0.5769(3) 0.5148(3) 0.0211(19) H9 1 0.0025(6) 0.6281(3) 0.5242(3) 0.040 C10 1 0.0428(6) 0.4732(3) 0.4334(3) 0.0194(19) H10 1 0.0729(6) 0.4531(3) 0.3899(3) 0.040 C111 1 0.3166(6) 0.6114(3) 0.4265(3) 0.022(2) C112 1 0.3474(6) 0.6275(3) 0.5039(3) 0.027(2) H112 1 0.2711(6) 0.6452(3) 0.5336(3) 0.040 C113 1 0.4869(7) 0.6179(4) 0.5380(3) 0.039(2) H113 1 0.5091(7) 0.6304(4) 0.5915(3) 0.040 C114 1 0.5943(7) 0.5920(4) 0.4976(4) 0.039(2) H114 1 0.6919(7) 0.5848(4) 0.5226(4) 0.040 C115 1 0.5647(7) 0.5755(3) 0.4219(3) 0.033(2) H115 1 0.6412(7) 0.5565(3) 0.3930(3) 0.040 C116 1 0.4270(6) 0.5858(3) 0.3870(3) 0.027(2) H116 1 0.4072(6) 0.5745(3) 0.3331(3) 0.040 C211 1 0.0508(6) 0.7052(3) 0.4068(3) 0.0207(18) C212 1 -0.0981(7) 0.7116(3) 0.3912(3) 0.030(2) H212 1 -0.1535(7) 0.6699(3) 0.3664(3) 0.040 C213 1 -0.1680(8) 0.7762(4) 0.4107(4) 0.043(3) H213 1 -0.2727(8) 0.7804(4) 0.3993(4) 0.040 C214 1 -0.0905(9) 0.8354(4) 0.4460(4) 0.050(3) H214 1 -0.1408(9) 0.8811(4) 0.4602(4) 0.040 C215 1 0.0559(9) 0.8300(4) 0.4611(4) 0.048(3) H215 1 0.1102(9) 0.8718(4) 0.4864(4) 0.040 C216 1 0.1276(7) 0.7654(3) 0.4413(4) 0.035(3) H216 1 0.2327(7) 0.7622(3) 0.4514(4) 0.040 C12 1 -0.0871(7) 0.5536(3) 0.2728(4) 0.024(2) O12 1 -0.2039(5) 0.5368(2) 0.2802(2) 0.0367(17) C13 1 0.1941(7) 0.4937(4) 0.2627(3) 0.030(2) O13 1 0.2544(5) 0.4377(2) 0.2611(3) 0.0482(19) C21 1 -0.0998(9) 0.5418(4) 0.1111(3) 0.052(3) O21 1 -0.2053(7) 0.5070(4) 0.1029(3) 0.090(3) C22 1 0.0298(7) 0.6542(4) 0.0418(3) 0.036(3) O22 1 0.0055(5) 0.6923(3) -0.0102(2) 0.0525(19) C23 1 0.1836(10) 0.5212(5) 0.0918(4) 0.066(4) O23 1 0.2562(8) 0.4763(4) 0.0727(3) 0.127(4) C31 1 0.2730(6) 0.7414(4) 0.1291(3) 0.029(2) O31 1 0.2932(5) 0.7887(3) 0.0881(3) 0.0470(19) C32 1 0.3192(7) 0.7283(3) 0.2765(4) 0.034(2) O32 1 0.3690(5) 0.7678(3) 0.3220(2) 0.049(2) C33 1 0.4032(7) 0.6069(4) 0.1878(4) 0.040(3) O33 1 0.4977(6) 0.5682(3) 0.1805(3) 0.069(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Co1 Co2 . 2.469(1) Co1 Co3 . 2.501(1) Co2 Co3 . 2.476(1) Co1 C1 . 1.905(5) Co2 C1 . 1.946(5) Co3 C1 . 1.897(6) C1 C2 . 1.467(7) C2 C3 . 1.388(8) C2 C7 . 1.419(8) C3 C4 . 1.390(8) C4 C5 . 1.388(9) C5 C6 . 1.361(9) C6 C7 . 1.362(8) Co1 P1 . 2.233(2) P1 C8 . 1.845(5) C8 C9 . 1.398(7) C8 C10 . 1.389(7) C9 C10 3_566 1.376(7) C10 C9 3_566 1.376(7) P1 C111 . 1.830(6) P1 C211 . 1.834(5) Co1 C12 . 1.760(7) C12 O12 . 1.150(7) Co1 C13 . 1.814(7) C13 O13 . 1.140(7) Co2 C21 . 1.780(8) C21 O21 . 1.157(8) Co2 C22 . 1.793(7) C22 O22 . 1.148(7) Co2 C23 . 1.818(8) C23 O23 . 1.119(8) Co3 C31 . 1.796(6) C31 O31 . 1.139(6) Co3 C32 . 1.808(7) C32 O32 . 1.133(7) Co3 C33 . 1.831(7) C33 O33 . 1.135(7) C111 C112 . 1.409(7) C111 C116 . 1.380(7) C112 C113 . 1.390(8) C113 C114 . 1.369(8) C114 C115 . 1.381(8) C115 C116 . 1.382(8) C211 C212 . 1.393(8) C211 C216 . 1.392(8) C212 C213 . 1.376(8) C213 C214 . 1.387(9) C214 C215 . 1.368(9) C215 C216 . 1.387(8) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Co1 0.0208(4) 0.0011(4) 0.0027(3) 0.0205(4) 0.0029(3) 0.0182(4) Co2 0.0388(6) 0.0045(4) 0.0017(4) 0.0296(5) -0.0002(4) 0.0188(4) Co3 0.0193(4) 0.0018(4) 0.0049(4) 0.0321(5) 0.0090(4) 0.0246(4) C1 0.032(4) -0.005(3) 0.005(2) 0.011(3) 0.002(2) 0.015(3) C2 0.029(4) 0.003(3) 0.007(3) 0.020(3) 0.007(2) 0.022(3) C3 0.030(4) 0.001(3) 0.003(3) 0.031(4) 0.010(3) 0.032(4) C4 0.057(5) 0.005(3) 0.009(4) 0.016(3) 0.007(3) 0.040(4) C5 0.036(5) 0.016(4) 0.012(4) 0.037(4) 0.011(4) 0.066(5) C6 0.023(4) 0.008(4) 0.002(4) 0.049(5) 0.010(4) 0.076(6) C7 0.031(4) 0.007(3) -0.006(3) 0.032(4) 0.003(3) 0.054(5) P1 0.0169(8) -0.0012(7) 0.0032(6) 0.0171(7) 0.0025(6) 0.0205(8) C8 0.009(3) 0.000(3) 0.001(2) 0.020(3) 0.007(2) 0.019(3) C9 0.019(3) 0.001(3) 0.003(3) 0.016(3) 0.000(3) 0.029(3) C10 0.017(3) -0.001(3) 0.004(3) 0.020(3) -0.000(3) 0.020(3) C111 0.017(3) -0.003(3) 0.001(3) 0.018(3) 0.006(2) 0.030(3) C112 0.020(3) -0.001(3) 0.002(3) 0.033(4) 0.000(3) 0.030(3) C113 0.029(4) -0.006(4) -0.008(3) 0.055(4) -0.008(3) 0.028(4) C114 0.024(4) -0.002(3) -0.006(3) 0.046(4) -0.004(3) 0.044(4) C115 0.027(4) 0.006(3) 0.005(3) 0.028(3) 0.001(3) 0.044(4) C116 0.023(3) 0.000(3) 0.006(3) 0.030(3) 0.002(3) 0.029(3) C211 0.027(4) 0.003(3) 0.011(3) 0.012(3) 0.006(2) 0.024(3) C212 0.033(4) 0.007(3) 0.010(3) 0.027(4) 0.003(3) 0.029(3) C213 0.047(5) 0.018(4) 0.018(4) 0.043(4) 0.008(3) 0.040(4) C214 0.083(6) 0.017(4) 0.030(4) 0.024(4) 0.007(3) 0.048(4) C215 0.067(6) -0.010(4) 0.019(4) 0.021(4) -0.011(3) 0.058(5) C216 0.038(4) 0.000(3) 0.015(3) 0.020(3) 0.001(3) 0.050(4) C12 0.033(4) 0.006(3) 0.000(3) 0.019(3) 0.003(2) 0.021(3) O12 0.029(3) -0.013(2) 0.006(2) 0.043(3) 0.000(2) 0.038(3) C13 0.038(4) 0.003(3) 0.000(3) 0.032(4) 0.003(3) 0.020(3) O13 0.065(3) 0.026(3) 0.008(3) 0.030(3) 0.002(2) 0.051(3) C21 0.085(7) -0.024(5) -0.002(4) 0.054(5) -0.004(3) 0.018(4) O21 0.121(6) -0.074(5) 0.006(4) 0.103(5) -0.020(3) 0.046(4) C22 0.030(4) -0.003(3) 0.003(3) 0.050(4) -0.001(3) 0.029(4) O22 0.053(3) 0.004(3) -0.001(2) 0.072(4) 0.025(3) 0.032(3) C23 0.112(8) 0.039(5) 0.004(4) 0.058(5) -0.012(4) 0.028(4) O23 0.177(8) 0.121(6) -0.014(4) 0.140(6) -0.039(4) 0.060(4) C31 0.016(3) 0.004(3) 0.006(3) 0.046(4) 0.010(3) 0.029(3) O31 0.044(3) -0.002(3) 0.010(2) 0.053(3) 0.026(3) 0.046(3) C32 0.020(4) -0.003(3) 0.003(3) 0.040(4) 0.017(3) 0.040(4) O32 0.057(3) -0.023(3) -0.010(2) 0.053(3) 0.003(2) 0.033(3) C33 0.032(4) 0.006(4) 0.011(3) 0.055(5) 0.018(3) 0.034(4) O33 0.045(3) 0.039(3) 0.026(3) 0.078(4) 0.021(3) 0.088(4)