#------------------------------------------------------------------------------ #$Date: 2018-08-16 23:36:00 +0100 (Thu, 16 Aug 2018) $ #$Revision: 209832 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060459.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_4060459 loop_ _publ_author_name 'Cuffe, Laurence' 'Hudson, Richard D. A.' 'Gallagher, John F.' 'Jennings, Sarah' 'McAdam, C. John' 'Connelly, Rosamond B. T.' 'Manning, Anthony R.' 'Robinson, Brian. H.' 'Simpson, Jim' _publ_section_title ; Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl Ferrocene Polyaromatic Dyads ; _journal_coden_ASTM ORGND7 _journal_issue 9 _journal_name_full Organometallics _journal_page_first 2051 _journal_page_last 2060 _journal_paper_doi 10.1021/om0492653 _journal_volume 24 _journal_year 2005 _chemical_formula_moiety 'C28 H20 Fe' _chemical_formula_sum 'C28 H20 Fe' _chemical_formula_weight 412.29 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 110.62(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 19.12(3) _cell_length_b 7.379(9) _cell_length_c 14.89(3) _cell_measurement_temperature 168(2) _cell_volume 1966(5) _diffrn_ambient_temperature 168(2) _exptl_crystal_density_diffrn 1.393 _cod_duplicate_entry 1100891 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4060459 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0.47603(17) 0.8951(4) 0.7826(2) 0.0460(8) Uani 1 1 d . . . H1 H 0.5126 0.8191 0.7722 0.055 Uiso 1 1 calc R . . C2 C 0.48342(17) 0.9905(4) 0.8678(2) 0.0482(8) Uani 1 1 d . . . H2 H 0.5264 0.9914 0.9247 0.058 Uiso 1 1 calc R . . C3 C 0.41642(19) 1.0836(4) 0.8538(2) 0.0538(9) Uani 1 1 d . . . H3 H 0.4060 1.1573 0.8998 0.065 Uiso 1 1 calc R . . C4 C 0.36763(18) 1.0493(4) 0.7603(2) 0.0548(9) Uani 1 1 d . . . H4 H 0.3184 1.0958 0.7319 0.066 Uiso 1 1 calc R . . C5 C 0.40428(19) 0.9337(4) 0.7156(2) 0.0514(9) Uani 1 1 d . . . H5 H 0.3842 0.8895 0.6517 0.062 Uiso 1 1 calc R . . Fe1 Fe 0.39580(2) 0.81332(5) 0.83414(3) 0.03032(12) Uani 1 1 d . . . C6 C 0.41067(14) 0.5420(3) 0.85998(19) 0.0345(7) Uani 1 1 d . . . H6 H 0.4493 0.4697 0.8524 0.041 Uiso 1 1 calc R . . C7 C 0.41370(14) 0.6338(3) 0.94409(19) 0.0334(7) Uani 1 1 d . . . H7 H 0.4549 0.6340 1.0030 0.040 Uiso 1 1 calc R . . C8 C 0.34496(14) 0.7260(3) 0.92630(19) 0.0354(7) Uani 1 1 d . . . H8 H 0.3321 0.7981 0.9710 0.043 Uiso 1 1 calc R . . C9 C 0.29906(13) 0.6917(3) 0.83035(19) 0.0342(6) Uani 1 1 d . . . H9 H 0.2499 0.7373 0.7994 0.041 Uiso 1 1 calc R . . C10 C 0.33874(13) 0.5770(3) 0.78740(19) 0.0288(6) Uani 1 1 d . . . C11 C 0.31499(14) 0.5140(3) 0.68919(19) 0.0310(7) Uani 1 1 d . . . H11 H 0.3498 0.4434 0.6718 0.037 Uiso 1 1 calc R . . C12 C 0.24877(14) 0.5454(3) 0.62043(19) 0.0335(7) Uani 1 1 d . . . H12 H 0.2135 0.6132 0.6383 0.040 Uiso 1 1 calc R . . C13 C 0.22527(14) 0.4855(3) 0.52025(19) 0.0317(7) Uani 1 1 d . . . C14 C 0.24930(14) 0.3173(4) 0.4973(2) 0.0396(7) Uani 1 1 d . . . H14 H 0.2797 0.2416 0.5476 0.047 Uiso 1 1 calc R . . C15 C 0.22978(15) 0.2597(4) 0.4036(2) 0.0448(8) Uani 1 1 d . . . H15 H 0.2482 0.1468 0.3907 0.054 Uiso 1 1 calc R . . C16 C 0.18381(14) 0.3629(4) 0.3275(2) 0.0370(7) Uani 1 1 d . . . C17 C 0.16191(15) 0.3073(4) 0.2295(2) 0.0482(8) Uani 1 1 d . . . H17 H 0.1791 0.1938 0.2153 0.058 Uiso 1 1 calc R . . C18 C 0.11794(16) 0.4093(5) 0.1566(2) 0.0528(9) Uani 1 1 d . . . H18 H 0.1045 0.3663 0.0926 0.063 Uiso 1 1 calc R . . C19 C 0.09101(14) 0.5832(4) 0.1745(2) 0.0421(8) Uani 1 1 d . . . C20 C 0.04480(15) 0.6926(5) 0.1008(2) 0.0534(9) Uani 1 1 d . . . H20 H 0.0299 0.6521 0.0362 0.064 Uiso 1 1 calc R . . C21 C 0.02045(16) 0.8602(5) 0.1209(2) 0.0572(10) Uani 1 1 d . . . H21 H -0.0116 0.9320 0.0701 0.069 Uiso 1 1 calc R . . C22 C 0.04236(15) 0.9227(4) 0.2137(2) 0.0506(8) Uani 1 1 d . . . H22 H 0.0263 1.0389 0.2261 0.061 Uiso 1 1 calc R . . C23 C 0.08794(13) 0.8178(4) 0.29012(19) 0.0365(7) Uani 1 1 d . . . C24 C 0.11216(14) 0.8773(4) 0.3870(2) 0.0413(8) Uani 1 1 d . . . H24 H 0.0975 0.9941 0.4006 0.050 Uiso 1 1 calc R . . C25 C 0.15535(14) 0.7735(4) 0.4606(2) 0.0373(7) Uani 1 1 d . . . H25 H 0.1704 0.8195 0.5242 0.045 Uiso 1 1 calc R . . C26 C 0.17904(13) 0.5946(4) 0.44466(19) 0.0292(6) Uani 1 1 d . . . C27 C 0.15775(13) 0.5336(4) 0.34842(19) 0.0313(7) Uani 1 1 d . . . C28 C 0.11207(13) 0.6432(3) 0.2708(2) 0.0332(7) 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 0.050(2) 0.0432(19) 0.055(2) 0.0017(17) 0.0305(19) -0.0091(16) C2 0.053(2) 0.045(2) 0.046(2) 0.0003(16) 0.0162(18) -0.0220(17) C3 0.089(3) 0.0251(18) 0.055(3) -0.0032(16) 0.035(2) -0.0116(18) C4 0.058(2) 0.038(2) 0.066(3) 0.0237(18) 0.020(2) 0.0053(17) C5 0.072(2) 0.050(2) 0.034(2) 0.0032(17) 0.020(2) -0.0208(19) Fe1 0.0332(2) 0.0253(2) 0.0340(2) 0.0028(2) 0.01381(18) 0.0005(2) C6 0.0370(19) 0.0274(16) 0.043(2) 0.0037(14) 0.0193(16) 0.0030(13) C7 0.0320(16) 0.0318(17) 0.0341(18) 0.0085(13) 0.0090(14) 0.0041(12) C8 0.0390(17) 0.0371(18) 0.0354(18) 0.0001(14) 0.0195(15) 0.0012(14) C9 0.0266(14) 0.0347(15) 0.0450(18) 0.0057(16) 0.0172(14) 0.0060(14) C10 0.0249(16) 0.0276(16) 0.0332(17) 0.0040(13) 0.0092(14) -0.0002(12) C11 0.0330(17) 0.0223(15) 0.0407(19) 0.0019(13) 0.0170(15) -0.0008(12) C12 0.0338(17) 0.0302(16) 0.0393(19) 0.0030(14) 0.0165(15) 0.0022(13) C13 0.0283(16) 0.0312(17) 0.0359(18) -0.0009(14) 0.0119(14) -0.0033(13) C14 0.0400(17) 0.0311(16) 0.0440(19) 0.0003(16) 0.0102(14) 0.0001(15) C15 0.0457(19) 0.0321(18) 0.059(2) -0.0073(16) 0.0222(18) 0.0014(14) C16 0.0317(17) 0.0383(18) 0.041(2) -0.0071(15) 0.0135(15) -0.0064(13) C17 0.0435(18) 0.0472(19) 0.057(2) -0.014(2) 0.0220(17) -0.0067(17) C18 0.042(2) 0.073(2) 0.043(2) -0.0140(19) 0.0141(17) -0.0129(18) C19 0.0250(17) 0.065(2) 0.038(2) 0.0013(18) 0.0130(15) -0.0064(16) C20 0.0287(17) 0.099(3) 0.0331(19) 0.001(2) 0.0112(15) -0.009(2) C21 0.0328(19) 0.094(3) 0.046(2) 0.025(2) 0.0155(17) 0.0081(18) C22 0.0330(18) 0.068(2) 0.056(2) 0.021(2) 0.0221(17) 0.0140(16) C23 0.0228(15) 0.0519(18) 0.0385(18) 0.0077(18) 0.0153(14) 0.0025(15) C24 0.0345(18) 0.0397(18) 0.054(2) 0.0021(16) 0.0211(16) 0.0105(14) C25 0.0325(16) 0.0419(18) 0.0398(19) -0.0016(15) 0.0154(15) 0.0034(14) C26 0.0217(15) 0.0338(16) 0.0319(18) 0.0008(14) 0.0093(13) -0.0012(13) C27 0.0230(16) 0.0353(17) 0.0389(19) -0.0024(14) 0.0151(14) -0.0062(13) C28 0.0219(15) 0.0423(19) 0.0384(19) -0.0002(14) 0.0144(14) -0.0046(13) 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 1.414(4) . ? C1 C5 1.412(4) . ? C1 Fe1 2.034(4) . ? C2 C3 1.403(4) . ? C2 Fe1 2.043(4) . ? C3 C4 1.399(4) . ? C3 Fe1 2.034(4) . ? C4 C5 1.411(4) . ? C4 Fe1 2.028(3) . ? C5 Fe1 2.033(4) . ? Fe1 C6 2.039(3) . ? Fe1 C9 2.038(4) . ? Fe1 C7 2.039(3) . ? Fe1 C10 2.045(3) . ? Fe1 C8 2.045(3) . ? C6 C7 1.407(4) . ? C6 C10 1.442(4) . ? C7 C8 1.419(4) . ? C8 C9 1.412(4) . ? C9 C10 1.429(3) . ? C10 C11 1.447(4) . ? C11 C12 1.339(4) . ? C12 C13 1.466(4) . ? C13 C14 1.407(4) . ? C13 C26 1.413(3) . ? C14 C15 1.378(4) . ? C15 C16 1.391(4) . ? C16 C27 1.429(4) . ? C16 C17 1.430(4) . ? C17 C18 1.345(4) . ? C18 C19 1.442(4) . ? C19 C20 1.399(4) . ? C19 C28 1.416(4) . ? C20 C21 1.390(4) . ? C21 C22 1.376(4) . ? C22 C23 1.398(4) . ? C23 C28 1.431(4) . ? C23 C24 1.421(4) . ? C24 C25 1.354(4) . ? C25 C26 1.442(4) . ? C26 C27 1.418(4) . ? C27 C28 1.429(4) . ?