data_1008494 _chemical_name_systematic 'Tetracarbonylbis(pentacarbonylrhenio)iron' _chemical_formula_structural '(Fe (C O)4 (Re (C O)5)2)' _chemical_formula_sum 'Fe O14 Re2' _publ_section_title ; Structure of iron dirhenium tetradecacarbonyl, (Re(CO)~5~Fe(CO)~4~Re(CO)~5~) ; loop_ _publ_author_name 'Agron, P A' 'Ellison, R D' 'Levy, H A' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 47 _journal_year 1991 _journal_page_first 913 _journal_page_last 916 _cell_length_a 12.062(1) _cell_length_b 14.679(1) _cell_length_c 11.816(1) _cell_angle_alpha 90 _cell_angle_beta 97.31(1) _cell_angle_gamma 90 _cell_volume 2075.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Fe0 0.000 Re0 0.000 C2+ 2.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Fe1 Fe0 2 a 0. 0. 0. 1. 0 d Re1 Re0 4 i 0.22216(5) 0. 0.93596(4) 1. 0 d C1 C2+ 4 i 0.0549(13) 0. 0.1446(15) 1. 0 d C2 C2+ 4 g 0. 0.1215(13) 0. 1. 0 d C3 C2+ 8 j 0.1703(8) 0.0954(7) 0.8228(9) 1. 0 d C4 C2+ 4 i 0.3680(14) 0. 0.8968(12) 1. 0 d C5 C2+ 8 j 0.2584(9) 0.0974(8) 0.0517(8) 1. 0 d O1 O2- 4 i 0.0904(11) 0. 0.2393(10) 1. 0 d O2 O2- 4 g 0. 0.2003(9) 0. 1. 0 d O3 O2- 8 j 0.1417(7) 0.1506(6) 0.7573(7) 1. 0 d O4 O2- 4 i 0.4593(10) 0. 0.8709(10) 1. 0 d O5 O2- 8 j 0.2815(8) 0.1567(6) 0.1141(7) 1. 0 d Fe2 Fe0 2 d 0. 0.5 0.5 1. 0 d Re2 Re0 4 h 0. 0.3058(4) 0.5 1. 0 d C6 C2+ 4 i 0.1216(3) 0.5 0.4358(12) 1. 0 d C7 C2+ 4 i 0.0817(12) 0.5 0.6353(12) 1. 0 d C8 C2+ 4 h 0. 0.1742(11) 0.5 1. 0 d C9 C2+ 8 j 0.1590(9) 0.3158(7) 0.5674(9) 1. 0 d C10 C2+ 8 j 0.0460(8) 0.3080(6) 0.3440(8) 1. 0 d O6 O2- 4 i 0.2075(9) 0.5 0.3915(10) 1. 0 d O7 O2- 4 i 0.1392(8) 0.5 0.7229(8) 1. 0 d O8 O2- 4 h 0. 0.0969(7) 0.5 1. 0 d O9 O2- 8 j 0.2491(6) 0.3227(6) 0.6092(7) 1. 0 d O10 O2- 8 j 0.0719(7) 0.3100(6) 0.2529(6) 1. 0 d 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 Fe1 0.045(2) 0. 0.007(1) 0.068(2) 0. 0.042(2) Re1 0.0427(4) 0. 0.0033(3) 0.0568(4) 0. 0.0325(3) C1 0.05(1) 0. 0.026(9) 0.085(12) 0. 0.076(12) C2 0.075(12) 0. 0.022(9) 0.077(12) 0. 0.069(11) C3 0.060(7) -0.017(6) 0.009(5) 0.062(7) 0.001(5) 0.050(6) C4 0.072(12) 0. 0.004(8) 0.069(10) 0. 0.051(9) C5 0.079(8) -0.014(6) 0.013(6) 0.063(7) 0.009(6) 0.049(6) O1 0.089(9) 0. 0.003(7) 0.179(15) 0. 0.052(7) O2 0.157(15) 0. 0.041(10) 0.081(10) 0. 0.120(12) O3 0.099(6) 0.006(5) 0.001(5) 0.098(7) 0.030(5) 0.074(6) O4 0.059(8) 0. 0.018(7) 0.155(13) 0. 0.081(9) O5 0.134(8) -0.024(6) -0.008(5) 0.084(6) -0.024(5) 0.069(5) Fe2 0.037(1) 0. 0.005(1) 0.030(1) 0. 0.032(1) Re2 0.0518(4) 0. 0.0029(3) 0.0329(3) 0. 0.0449(3) C6 0.064(10) 0. -0.009(8) 0.054(9) 0. 0.057(9) C7 0.051(9) 0. 0.015(7) 0.062(9) 0. 0.047(9) C8 0.124(16) 0. -0.038(11) 0.059(11) 0. 0.064(11) C9 0.068(7) 0.014(6) 0.015(6) 0.054(6) 0.011(5) 0.063(7) C10 0.055(6) 0.007(5) 0.005(5) 0.043(15) -0.002(5) 0.066(7) O6 0.062(7) 0. 0.031(6) 0.119(10) 0. 0.075(8) O7 0.065(7) 0. -0.005(5) 0.102(9) 0. 0.042(6) O8 0.184(15) 0. 0.011(11) 0.028(6) 0. 0.151(13) O9 0.059(5) 0.024(5) -0.011(5) 0.102(7) -0.024(5) 0.100(6) O10 0.106(7) 0.006(5) 0.025(5) 0.114(7) -0.005(4) 0.043(5) _refine_ls_R_factor_all 0.049