#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060533.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_4060533 _journal_name_full Organometallics _journal_year 2005 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H28 Cl F6 Ir N3 O2 P' _chemical_formula_sum 'C20 H28 Cl F6 Ir N3 O2 P' _chemical_formula_weight 715.07 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.00 _cell_angle_beta 91.441(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.2524(5) _cell_length_b 16.0006(10) _cell_length_c 9.4409(6) _cell_measurement_temperature 293(2) _cell_volume 1246.21(13) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.906 _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060533 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 C1 C -0.0192(8) 0.4890(11) 0.7757(9) 0.083(2) Uani 1 1 d . . . H1A H -0.0198 0.4490 0.8472 0.099 Uiso 1 1 calc R . . H1B H -0.0453 0.4738 0.6828 0.099 Uiso 1 1 calc R . . C2 C 0.0216(13) 0.5732(8) 0.8083(14) 0.104(4) Uani 1 1 d . . . H2 H 0.0199 0.6099 0.7320 0.125 Uiso 1 1 calc R . . C3 C 0.0605(12) 0.6054(6) 0.9288(13) 0.090(3) Uani 1 1 d . . . H3A H 0.0646 0.5720 1.0096 0.108 Uiso 1 1 calc R . . H3B H 0.0847 0.6620 0.9355 0.108 Uiso 1 1 calc R . . C4 C 0.4753(11) 0.6532(6) 0.6906(13) 0.072(3) Uani 1 1 d . . . H4 H 0.4235 0.6652 0.7807 0.086 Uiso 1 1 calc R . . C5 C 0.4916(13) 0.7353(6) 0.6121(12) 0.092(3) Uani 1 1 d . . . H5A H 0.3858 0.7568 0.5883 0.139 Uiso 1 1 calc R . . H5B H 0.5504 0.7264 0.5270 0.139 Uiso 1 1 calc R . . H5C H 0.5490 0.7748 0.6713 0.139 Uiso 1 1 calc R . . C6 C 0.6439(9) 0.6177(6) 0.7253(10) 0.073(2) Uani 1 1 d . . . H6A H 0.7071 0.6588 0.7762 0.110 Uiso 1 1 calc R . . H6B H 0.6965 0.6037 0.6389 0.110 Uiso 1 1 calc R . . H6C H 0.6338 0.5685 0.7825 0.110 Uiso 1 1 calc R . . C7 C 0.3667(9) 0.5906(5) 0.6091(8) 0.0605(19) Uani 1 1 d . . . H7 H 0.2644 0.6173 0.5798 0.073 Uiso 1 1 calc R . . C8 C 0.4407(13) 0.5470(7) 0.4846(10) 0.081(3) Uani 1 1 d . . . H8A H 0.3610 0.5398 0.4083 0.097 Uiso 1 1 calc R . . H8B H 0.5312 0.5789 0.4494 0.097 Uiso 1 1 calc R . . C9 C 0.4180(9) 0.4547(5) 0.6602(8) 0.0562(18) Uani 1 1 d . . . C10 C 0.4280(8) 0.3789(5) 0.7453(7) 0.0521(16) Uani 1 1 d . . . C11 C 0.5208(10) 0.3096(5) 0.7291(9) 0.059(2) Uani 1 1 d . . . H11 H 0.5913 0.3054 0.6541 0.070 Uiso 1 1 calc R . . C12 C 0.5079(10) 0.2450(5) 0.8274(9) 0.065(2) Uani 1 1 d . . . H12 H 0.5720 0.1974 0.8199 0.078 Uiso 1 1 calc R . . C13 C 0.3986(9) 0.2520(5) 0.9367(8) 0.0579(18) Uani 1 1 d . . . H13 H 0.3844 0.2082 1.0000 0.069 Uiso 1 1 calc R . . C14 C 0.3134(8) 0.3236(4) 0.9490(8) 0.0502(15) Uani 1 1 d . . . C15 C 0.2033(8) 0.3513(4) 1.0619(8) 0.0529(16) Uani 1 1 d . . . C16 C 0.1027(15) 0.3594(7) 1.2760(13) 0.083(3) Uani 1 1 d . . . H16A H 0.1777 0.3782 1.3501 0.100 Uiso 1 1 calc R . . H16B H 0.0133 0.3304 1.3192 0.100 Uiso 1 1 calc R . . C17 C 0.0402(9) 0.4342(5) 1.1854(8) 0.0565(17) Uani 1 1 d . . . H17 H 0.0709 0.4866 1.2326 0.068 Uiso 1 1 calc R . . C18 C -0.1419(9) 0.4329(5) 1.1583(8) 0.0594(18) Uani 1 1 d . . . H18 H -0.1684 0.4793 1.0940 0.071 Uiso 1 1 calc R . . C19 C -0.2307(11) 0.4490(6) 1.2981(10) 0.084(3) Uani 1 1 d . . . H19A H -0.3456 0.4483 1.2800 0.126 Uiso 1 1 calc R . . H19B H -0.1992 0.5026 1.3355 0.126 Uiso 1 1 calc R . . H19C H -0.2023 0.4062 1.3655 0.126 Uiso 1 1 calc R . . C20 C -0.2057(12) 0.3529(8) 1.0886(13) 0.103(4) Uani 1 1 d . . . H20A H -0.1490 0.3430 1.0027 0.154 Uiso 1 1 calc R . . H20B H -0.3194 0.3588 1.0671 0.154 Uiso 1 1 calc R . . H20C H -0.1888 0.3067 1.1521 0.154 Uiso 1 1 calc R . . Cl1 Cl 0.4420(2) 0.53112(12) 1.0356(2) 0.0642(5) Uani 1 1 d . . . F1 F 0.9832(12) 0.6776(9) 0.5039(11) 0.217(6) Uani 1 1 d . . . F2 F 1.1177(10) 0.7753(8) 0.4317(12) 0.187(5) Uani 1 1 d . . . F3 F 0.8571(8) 0.7806(6) 0.3882(7) 0.129(3) Uani 1 1 d . . . F4 F 1.0166(13) 0.7607(6) 0.2139(8) 0.162(4) Uani 1 1 d . . . F5 F 0.8782(13) 0.6605(6) 0.2763(14) 0.209(5) Uani 1 1 d . . . F6 F 1.1436(12) 0.6585(6) 0.3215(9) 0.153(4) Uani 1 1 d . . . Ir1 Ir 0.21043(2) 0.49445(2) 0.88555(2) 0.04467(9) Uani 1 1 d . . . N1 N 0.3348(7) 0.5175(3) 0.7028(6) 0.0524(16) Uani 1 1 d . . . N2 N 0.3263(6) 0.3852(3) 0.8538(6) 0.0466(12) Uani 1 1 d . . . N3 N 0.1361(7) 0.4239(4) 1.0560(6) 0.0520(13) Uani 1 1 d . . . O1 O 0.4970(7) 0.4635(4) 0.5407(6) 0.0709(16) Uani 1 1 d . . . O2 O 0.1839(7) 0.3052(3) 1.1763(6) 0.0678(14) Uani 1 1 d . . . P1 P 0.9958(2) 0.71529(15) 0.3569(2) 0.0651(5) Uani 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 C1 0.058(4) 0.103(8) 0.087(5) 0.002(9) -0.020(3) 0.023(7) C2 0.085(7) 0.107(9) 0.119(9) 0.012(7) -0.005(6) 0.064(7) C3 0.087(7) 0.061(5) 0.122(9) -0.011(6) -0.007(6) 0.047(5) C4 0.052(5) 0.051(5) 0.112(8) 0.009(5) 0.007(5) 0.002(4) C5 0.084(6) 0.086(7) 0.107(8) 0.026(6) 0.002(5) 0.003(5) C6 0.052(4) 0.071(5) 0.096(7) 0.005(5) 0.003(4) 0.000(4) C7 0.051(4) 0.068(5) 0.063(5) 0.025(4) 0.008(3) 0.016(4) C8 0.083(6) 0.098(7) 0.062(6) 0.026(5) 0.003(5) 0.009(5) C9 0.050(4) 0.070(5) 0.049(4) -0.001(3) 0.003(3) 0.011(4) C10 0.052(4) 0.052(4) 0.052(4) -0.007(3) -0.003(3) 0.003(3) C11 0.066(5) 0.060(5) 0.050(4) -0.022(4) 0.007(4) 0.018(4) C12 0.076(5) 0.048(4) 0.069(5) -0.010(4) -0.003(4) 0.015(4) C13 0.064(4) 0.048(4) 0.062(5) -0.005(3) -0.004(3) 0.003(3) C14 0.051(4) 0.044(4) 0.055(4) -0.001(3) -0.006(3) 0.002(3) C15 0.055(4) 0.048(4) 0.056(4) 0.004(3) 0.001(3) 0.004(3) C16 0.086(6) 0.068(6) 0.095(8) 0.018(5) 0.013(5) 0.017(5) C17 0.064(4) 0.055(4) 0.051(4) 0.000(3) 0.014(3) 0.005(3) C18 0.056(4) 0.060(4) 0.063(5) -0.006(3) 0.016(3) 0.003(3) C19 0.080(6) 0.085(6) 0.089(6) -0.004(5) 0.038(5) 0.001(5) C20 0.083(7) 0.105(9) 0.121(9) -0.035(7) 0.024(6) -0.024(6) Cl1 0.0710(11) 0.0600(10) 0.0609(11) -0.0033(8) -0.0122(8) -0.0050(8) F1 0.168(8) 0.330(16) 0.156(8) 0.160(10) 0.055(7) 0.096(9) F2 0.090(5) 0.227(11) 0.241(11) -0.102(9) -0.030(6) -0.015(6) F3 0.103(4) 0.177(7) 0.105(5) -0.005(5) -0.002(4) 0.062(5) F4 0.206(8) 0.182(9) 0.100(5) 0.063(5) 0.034(5) 0.053(7) F5 0.196(9) 0.124(7) 0.299(14) -0.032(8) -0.129(10) -0.007(7) F6 0.168(8) 0.179(9) 0.113(6) 0.004(6) 0.010(6) 0.095(7) Ir1 0.04450(13) 0.04468(13) 0.04483(14) 0.0011(2) 0.00140(8) 0.00604(17) N1 0.050(3) 0.061(5) 0.045(3) 0.005(2) 0.002(2) 0.003(3) N2 0.042(3) 0.048(3) 0.050(3) -0.006(3) -0.003(2) 0.006(2) N3 0.056(3) 0.053(3) 0.047(3) 0.006(3) 0.005(3) 0.007(3) O1 0.074(3) 0.086(4) 0.054(3) 0.011(3) 0.022(3) 0.015(3) O2 0.082(4) 0.058(3) 0.064(3) 0.018(3) 0.014(3) 0.013(3) P1 0.0599(11) 0.0836(14) 0.0517(11) 0.0056(10) -0.0017(8) 0.0076(10) 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 C1 C2 1.42(2) . ? C1 Ir1 2.139(7) . ? C1 H1A 0.9300 . ? C1 H1B 0.9300 . ? C2 C3 1.282(15) . ? C2 Ir1 2.119(8) . ? C2 H2 0.9300 . ? C3 Ir1 2.207(8) . ? C3 H3A 0.9300 . ? C3 H3B 0.9300 . ? C4 C5 1.516(13) . ? C4 C6 1.531(12) . ? C4 C7 1.537(13) . ? C4 H4 0.9800 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 N1 1.494(9) . ? C7 C8 1.509(13) . ? C7 H7 0.9800 . ? C8 O1 1.506(10) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N1 1.288(9) . ? C9 O1 1.325(9) . ? C9 C10 1.456(11) . ? C10 N2 1.344(9) . ? C10 C11 1.358(10) . ? C11 C12 1.396(12) . ? C11 H11 0.9300 . ? C12 C13 1.392(11) . ? C12 H12 0.9300 . ? C13 C14 1.352(10) . ? C13 H13 0.9300 . ? C14 N2 1.340(9) . ? C14 C15 1.485(10) . ? C15 N3 1.288(9) . ? C15 O2 1.320(9) . ? C16 O2 1.455(12) . ? C16 C17 1.552(12) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 N3 1.482(8) . ? C17 C18 1.518(10) . ? C17 H17 0.9800 . ? C18 C20 1.527(13) . ? C18 C19 1.547(10) . ? C18 H18 0.9800 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? Cl1 Ir1 2.4223(18) . ? F1 P1 1.520(7) . ? F2 P1 1.548(8) . ? F3 P1 1.584(7) . ? F4 P1 1.547(7) . ? F5 P1 1.500(8) . ? F6 P1 1.563(8) . ? Ir1 N2 2.018(5) . ? Ir1 N1 2.063(6) . ? Ir1 N3 2.071(5) . ? _journal_paper_doi 10.1021/om050073x