#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060200.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_4060200 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_name_common 'Pentakis(tetrahydrofuran)europium undecacarbonyl(tetracobalt)' _chemical_formula_sum 'C15.5 H20 Co2 Eu0.50 O8' _chemical_formula_weight 528.18 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'C222(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2 2, -z' _cell_length_a 12.4723(10) _cell_length_b 17.2458(10) _cell_length_c 18.0452(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3881.4(4) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used '10 frames' _exptl_crystal_description rod _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2124 _exptl_absorpt_coefficient_mu 3.334 _exptl_absorpt_correction_type 'SORTAV (Blessing, 1995)' _exptl_absorpt_correction_T_min 0.5699 _exptl_absorpt_correction_T_max 0.7763 _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'omega at 55/-55' _diffrn_reflns_number 30620 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4456 _reflns_number_gt 3880 _reflns_threshold_expression >2sigma(I) _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.3316P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.021(14) _refine_ls_number_reflns 4456 _refine_ls_number_parameters 236 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0712 _refine_ls_wR_factor_gt 0.0679 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.035 _refine_ls_shift/su_mean 0.007 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 Eu1 Eu 1.0000 0.109067(15) 0.2500 0.03157(9) Uani 1 2 d S . . Co1 Co 1.29890(5) 0.03229(4) 0.43570(3) 0.03647(15) Uani 1 1 d . . . Co2 Co 1.15498(5) 0.06214(3) 0.52773(3) 0.03582(15) Uani 1 1 d . . . C11 C 1.3441(4) -0.0183(3) 0.3565(3) 0.0560(13) Uani 1 1 d . . . O11 O 1.3732(4) -0.0468(3) 0.3033(2) 0.0939(15) Uani 1 1 d . . . C12 C 1.3438(4) 0.1277(3) 0.4213(3) 0.0527(13) Uani 1 1 d . . . O12 O 1.3756(4) 0.1893(2) 0.4082(3) 0.0850(14) Uani 1 1 d . . . C13 C 1.4158(6) 0.0000 0.5000 0.0453(16) Uani 1 2 d S . . O13 O 1.5087(5) 0.0000 0.5000 0.0721(15) Uani 1 2 d S . . C21 C 1.2184(5) 0.1447(3) 0.5649(3) 0.0559(13) Uani 1 1 d . . . O21 O 1.2557(4) 0.1974(3) 0.5900(3) 0.0956(16) Uani 1 1 d . . . C22 C 1.0226(4) 0.0892(3) 0.5426(2) 0.0503(13) Uani 1 1 d . . . O22 O 0.9345(3) 0.1051(3) 0.5537(2) 0.0732(11) Uani 1 1 d . . . C23 C 1.1475(4) 0.0419(3) 0.4170(2) 0.0368(9) Uani 1 1 d . . . O23 O 1.0908(3) 0.06395(19) 0.36840(17) 0.0467(8) Uani 1 1 d . . . O3 O 0.8221(3) 0.1045(3) 0.31588(18) 0.0621(10) Uani 1 1 d . . . C31 C 0.8059(6) 0.0740(7) 0.3886(4) 0.122(4) Uani 1 1 d . . . H31A H 0.8219 0.0178 0.3880 0.146 Uiso 1 1 calc . . . H31B H 0.8575 0.0990 0.4229 0.146 Uiso 1 1 calc . . . C32 C 0.7152(8) 0.0834(9) 0.4128(7) 0.173(6) Uani 1 1 d . . . H32A H 0.7158 0.1236 0.4520 0.208 Uiso 1 1 calc . . . H32B H 0.6886 0.0345 0.4348 0.208 Uiso 1 1 calc . . . C33 C 0.6448(6) 0.1074(6) 0.3525(7) 0.137(4) Uani 1 1 d . . . H33A H 0.5983 0.1511 0.3680 0.164 Uiso 1 1 calc . . . H33B H 0.5991 0.0639 0.3359 0.164 Uiso 1 1 calc . . . C34 C 0.7218(5) 0.1325(4) 0.2914(4) 0.084(2) Uani 1 1 d . . . H34A H 0.7018 0.1090 0.2433 0.100 Uiso 1 1 calc . . . H34B H 0.7228 0.1896 0.2861 0.100 Uiso 1 1 calc . . . O4 O 1.0528(3) 0.2309(2) 0.32509(18) 0.0617(10) Uani 1 1 d . . . C41 C 1.0217(6) 0.2412(4) 0.4020(3) 0.082(2) Uani 1 1 d . C . H41A H 0.9427 0.2452 0.4061 0.099 Uiso 1 1 calc . . . H41B H 1.0459 0.1964 0.4320 0.099 Uiso 1 1 calc . . . C42 C 1.0701(9) 0.3094(6) 0.4271(5) 0.126(4) Uani 1 1 d . . . H42A H 1.1138 0.2982 0.4717 0.151 Uiso 1 1 calc . . . H42B H 1.0144 0.3477 0.4408 0.151 Uiso 1 1 calc . . . C43 C 1.1383(7) 0.3411(5) 0.3687(5) 0.107(3) Uani 1 1 d . C . H43A H 1.1048 0.3876 0.3462 0.128 Uiso 1 1 calc . A 1 H43B H 1.2094 0.3557 0.3887 0.128 Uiso 1 1 calc . B 1 C44 C 1.1489(10) 0.2796(7) 0.3142(7) 0.075(3) Uiso 0.60 1 d P C 1 C44' C 1.0945(13) 0.3015(9) 0.2978(8) 0.059(4) Uiso 0.40 1 d P C 2 O5 O 1.0000 -0.0411(2) 0.2500 0.0600(12) Uani 1 2 d S . . C51 C 0.9070(4) -0.0883(3) 0.2487(4) 0.0588(12) Uani 1 1 d . C . H51A H 0.8623 -0.0757 0.2050 0.071 Uiso 1 1 calc . . . H51B H 0.8637 -0.0797 0.2940 0.071 Uiso 1 1 calc . . . C52 C 0.9440(5) -0.1711(3) 0.2450(6) 0.091(2) Uani 1 1 d . . . H52A H 0.9090 -0.2021 0.2843 0.109 Uiso 1 1 calc . . . H52B H 0.9254 -0.1939 0.1963 0.109 Uiso 1 1 calc . . . 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 Eu1 0.03234(14) 0.03327(15) 0.02912(13) 0.000 -0.00001(14) 0.000 Co1 0.0374(3) 0.0406(3) 0.0314(3) 0.0042(3) 0.0040(2) 0.0009(3) Co2 0.0398(3) 0.0355(3) 0.0322(3) -0.0010(2) 0.0021(3) 0.0020(3) C11 0.051(3) 0.068(4) 0.049(3) -0.008(3) 0.006(3) 0.007(3) O11 0.099(3) 0.119(4) 0.063(3) -0.032(3) 0.023(3) 0.022(3) C12 0.050(3) 0.059(4) 0.049(3) 0.010(2) 0.005(2) 0.001(3) O12 0.100(3) 0.050(2) 0.105(4) 0.021(2) 0.009(3) -0.014(2) C13 0.047(4) 0.047(4) 0.043(4) 0.012(3) 0.000 0.000 O13 0.037(3) 0.100(4) 0.080(4) 0.028(3) 0.000 0.000 C21 0.057(3) 0.043(3) 0.068(3) -0.012(3) 0.006(3) -0.004(3) O21 0.092(3) 0.058(3) 0.136(4) -0.041(3) 0.016(3) -0.028(2) C22 0.052(3) 0.067(3) 0.032(2) 0.001(2) -0.002(2) 0.005(2) O22 0.046(2) 0.105(3) 0.069(3) 0.000(3) 0.0095(18) 0.020(2) C23 0.040(2) 0.040(2) 0.031(2) -0.0022(19) -0.001(2) 0.005(2) O23 0.0547(19) 0.0506(19) 0.0349(16) 0.0005(15) -0.0084(15) 0.0126(16) O3 0.0436(19) 0.099(3) 0.0435(17) 0.010(2) 0.0087(15) 0.010(2) C31 0.067(4) 0.241(11) 0.058(4) 0.045(5) 0.025(4) 0.008(6) C32 0.098(7) 0.245(15) 0.177(11) 0.093(11) 0.083(8) 0.043(8) C33 0.042(4) 0.140(8) 0.228(12) 0.012(9) 0.046(6) 0.005(5) C34 0.057(4) 0.104(6) 0.090(5) -0.005(4) -0.001(3) 0.016(4) O4 0.102(3) 0.042(2) 0.0407(18) -0.0009(15) -0.0038(18) -0.0110(19) C41 0.117(6) 0.078(4) 0.053(3) -0.016(3) 0.013(4) -0.011(4) C42 0.195(10) 0.106(7) 0.078(5) -0.046(5) 0.016(6) -0.036(7) C43 0.111(6) 0.098(6) 0.112(6) -0.042(5) -0.011(5) -0.032(5) O5 0.048(2) 0.038(2) 0.094(4) 0.000 -0.021(3) 0.000 C51 0.059(3) 0.055(3) 0.063(3) 0.001(4) -0.010(3) -0.009(2) C52 0.107(4) 0.045(3) 0.121(6) 0.008(5) -0.017(6) -0.014(3)