#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003212.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_2003212 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 217 _journal_page_last 219 _publ_section_title ; Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane Solvate ; loop_ _publ_author_name 'Marinella Mazzanti' 'Raymond Roulet' 'Kurt J. Schenk' _chemical_formula_moiety 'C39 H22 Ir6 O14 P2, C H2 Cl2' _chemical_formula_sum 'C40 H24 Cl2 Ir6 O14 P2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 2014.4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _symmetry_space_group_name_H-M 'P 21/m' _cell_length_a 11.144(3) _cell_length_b 15.667(4) _cell_length_c 13.048(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.32(3) _cell_angle_gamma 90.00 _cell_volume 2264.2(12) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 2.952 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 40 _cell_measurement_theta_min 7 _cell_measurement_theta_max 15.5 _exptl_absorpt_coefficient_mu 17.82 _cell_measurement_temperature 140(2) _exptl_crystal_description 'Prism' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.11 _exptl_crystal_colour 'Dark orange' _refine_ls_extinction_coef 0.00062(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094 'Ir' 'Ir' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -1.4442 7. 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 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 Ir1 1 0.16870(11) 0.2500 0.44678(13) 0.0202(4) Ir2 1 0.11221(7) 0.16205(6) 0.26224(10) 0.0201(3) Ir3 1 -0.10533(11) 0.2500 0.22893(14) 0.0242(4) Ir4 1 -0.05151(8) 0.16229(6) 0.41066(10) 0.0224(3) C11 1 0.3352(26) 0.2500 0.4687(33) 0.022(3) O11 1 0.4389(17) 0.2500 0.4969(21) 0.022(6) C12 1 0.1630(32) 0.2500 0.5919(35) 0.025(9) O12 1 0.1530(22) 0.2500 0.6717(26) 0.045(7) C2 1 0.0615(21) 0.0651(16) 0.1902(24) 0.027(6) O2 1 0.0239(19) 0.0067(15) 0.1415(21) 0.062(7) C3 1 -0.2002(19) 0.1627(16) 0.1560(25) 0.026(2) O3 1 -0.2597(15) 0.1121(11) 0.1229(16) 0.032(5) C41 1 -0.1111(18) 0.0552(14) 0.3648(21) 0.016(5) O41 1 -0.1471(15) -0.0097(10) 0.3317(18) 0.037(5) C42 1 -0.0737(19) 0.1408(17) 0.5479(25) 0.024(2) O42 1 -0.0936(15) 0.1307(13) 0.6273(18) 0.040(5) C124 1 0.1547(17) 0.1145(14) 0.4013(20) 0.012(5) O124 1 0.1965(12) 0.0539(10) 0.4434(15) 0.022(1) C232 1 0.0361(29) 0.2500 0.1301(35) 0.023(1) O232 1 0.0449(19) 0.2500 0.0475(23) 0.028(3) C434 1 -0.1949(27) 0.2500 0.3769(31) 0.019(8) O434 1 -0.3012(17) 0.2500 0.3950(22) 0.023(4) C 1 0.3915(22) 0.2500 0.2428(25) 0.003(6) P 1 0.3036(5) 0.1509(4) 0.2105(6) 0.016(1) C21 1 0.3989(18) 0.0724(15) 0.2772(25) 0.026(5) C22 1 0.3583(23) -0.0130(16) 0.2777(28) 0.040(5) C23 1 0.4270(24) -0.0771(16) 0.3258(26) 0.037(5) C24 1 0.5396(24) -0.0541(20) 0.3886(29) 0.050(7) C25 1 0.5778(20) 0.0299(19) 0.3880(23) 0.032(4) C26 1 0.5099(18) 0.0967(19) 0.3347(25) 0.033(5) C31 1 0.3179(19) 0.1255(15) 0.0740(22) 0.018(5) C32 1 0.2229(22) 0.1189(16) 0.0018(30) 0.041(7) C33 1 0.2352(24) 0.1026(18) -0.1030(30) 0.047(7) C34 1 0.4523(26) 0.1025(21) -0.0544(30) 0.049(9) C35 1 0.3562(23) 0.0947(19) -0.1288(30) 0.050(8) C36 1 0.4372(21) 0.1202(17) 0.0495(25) 0.029(7) Cl1 0.50 0.1329(19) -0.1541(14) 0.1075(23) 0.088(7) C1 1 -0.1456(37) 0.2500 -0.1535(43) 0.05(1) Cl2 0.50 -0.2804(29) 0.1988(20) -0.1143(35) 0.18(2) 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 Ir1 0.0134(6) 0.000 0.0126(7) 0.0208(8) 0.000 0.0286(9) Ir2 0.0110(4) -0.0029(4) 0.0141(5) 0.0207(6) -0.0023(5) 0.0309(7) Ir3 0.0102(6) 0.000 0.0112(7) 0.0306(9) 0.000 0.0333(9) Ir4 0.0146(5) -0.0020(4) 0.0161(5) 0.0223(6) -0.0006(5) 0.0330(7) O11 0.0139(13) 0.000 0.008(12) 0.042(15) 0.000 0.012(16) O12 0.027(14) 0.000 0.003(16) 0.075(22) 0.000 0.0278(15) C3 0.0119(13) -0.009(11) -0.004(12) 0.030(2) -0.012(15) 0.035(2) O41 0.045(11) -0.007(9) 0.034(12) 0.015(3) -0.006(11) 0.057(17) C42 0.005(4) 0.005(11) 0.002(13) 0.037(7) -0.004(16) 0.0322(11) O42 0.037(11) -0.029(11) 0.006(12) 0.055(13) -0.009(13) 0.0294(14) O124 0.016(2) -0.004(7) 0.010(9) 0.0208(13) -0.011(9) 0.031(2) C232 0.013(2) 0.000 0.005(10) 0.026(4) 0.000 0.0293(11) O232 0.017(5) 0.000 0.000(14) 0.037(8) 0.000 0.028(2) O434 0.014(3) 0.000 0.017(12) 0.027(13) 0.000 0.031(5) C22 0.054(12) 0.020(14) 0.048(17) 0.019(12) 0.013(17) 0.068(26) C24 0.052(13) 0.036(15) 0.050(16) 0.044(9) 0.044(18) 0.066(24) C25 0.044(15) 0.018(15) 0.017(16) 0.045(10) 0.025(17) 0.030(18) C26 0.028(12) 0.003(14) 0.018(16) 0.046(10) -0.025(18) 0.046(21) C32 0.043(15) -0.024(14) 0.029(19) 0.021(16) -0.026(17) 0.070(17) C33 0.042(10) -0.018(15) 0.044(17) 0.043(19) -0.035(20) 0.070(17) C35 0.041(11) -0.037(16) 0.042(17) 0.052(20) -0.041(20) 0.073(19)