#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100887.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_1100887 _publ_section_title ; Synthesis and structure of ethenyl and ethynyl ferrocene polyaromatic dyads. ; loop_ _publ_author_name 'Hudson R.D.A' 'Gallagher, J.' 'Jennings, S.' 'McAdam C. John' 'Manning Anthony R.' 'Robinson, Brian H.' 'Simpson, Jim' _chemical_formula_moiety 'C26 H18 Fe' _chemical_formula_sum 'C26 H18 Fe' _chemical_formula_weight 386.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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' _cell_length_a 7.265(3) _cell_length_b 11.059(4) _cell_length_c 22.303(8) _cell_angle_alpha 90.00 _cell_angle_beta 91.824(5) _cell_angle_gamma 90.00 _cell_volume 1791.2(10) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used 4049 _cell_measurement_theta_min 5.19 _cell_measurement_theta_max 52.67 _exptl_crystal_description plate _exptl_crystal_colour gold _exptl_crystal_size_max 0.64 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 0.849 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.82274 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details 'SADABS (Bruker 1997)' ; SHELXL-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999) ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2421 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1075 _refine_ls_wR_factor_gt 0.1010 _refine_ls_goodness_of_fit_ref 0.919 _refine_ls_restrained_S_all 0.919 _refine_ls_shift/su_max '< 0.001' _refine_ls_shift/su_mean 0.000 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 0.2723(6) 0.2970(3) 0.4328(2) 0.0407(11) Uani 1 1 d . . . H1 H 0.3347 0.3142 0.3970 0.049 Uiso 1 1 calc R . . C2 C 0.1966(5) 0.3828(3) 0.47256(19) 0.0396(12) Uani 1 1 d . . . H2 H 0.2004 0.4682 0.4681 0.048 Uiso 1 1 calc R . . C3 C 0.1150(6) 0.3195(4) 0.51956(19) 0.0420(12) Uani 1 1 d . . . H3 H 0.0533 0.3551 0.5521 0.050 Uiso 1 1 calc R . . C4 C 0.1399(6) 0.1949(3) 0.5104(2) 0.0454(12) Uani 1 1 d . . . H4 H 0.0990 0.1316 0.5355 0.054 Uiso 1 1 calc R . . C5 C 0.2372(6) 0.1814(3) 0.4568(2) 0.0416(12) Uani 1 1 d . . . H5 H 0.2731 0.1067 0.4398 0.050 Uiso 1 1 calc R . . Fe1 Fe -0.00455(8) 0.26907(4) 0.43972(2) 0.0273(2) Uani 1 1 d . . . C6 C -0.1156(5) 0.2745(3) 0.35494(19) 0.0341(11) Uani 1 1 d . . . H6 H -0.0487 0.2825 0.3193 0.041 Uiso 1 1 calc R . . C7 C -0.1871(5) 0.3703(3) 0.38925(18) 0.0363(11) Uani 1 1 d . . . H7 H -0.1776 0.4540 0.3802 0.044 Uiso 1 1 calc R . . C8 C -0.2760(5) 0.3202(3) 0.43983(19) 0.0377(11) Uani 1 1 d . . . H8 H -0.3346 0.3643 0.4704 0.045 Uiso 1 1 calc R . . C9 C -0.2608(5) 0.1918(3) 0.43610(18) 0.0319(10) Uani 1 1 d . . . H9 H -0.3080 0.1352 0.4637 0.038 Uiso 1 1 calc R . . C10 C -0.1624(5) 0.1633(3) 0.38368(16) 0.0269(9) Uani 1 1 d . . . C11 C -0.1180(5) 0.0438(3) 0.36367(16) 0.0255(9) Uani 1 1 d . . . C12 C -0.0861(5) -0.0563(3) 0.34715(15) 0.0265(9) Uani 1 1 d . . . C13 C -0.0448(5) -0.1770(3) 0.32758(16) 0.0253(9) Uani 1 1 d . . . C14 C -0.1726(6) -0.2395(2) 0.29009(17) 0.0273(10) Uani 1 1 d . . . C15 C -0.3380(5) -0.1848(3) 0.26719(17) 0.0319(10) Uani 1 1 d . . . H15 H -0.3653 -0.1038 0.2780 0.038 Uiso 1 1 calc R . . C16 C -0.4571(6) -0.2459(3) 0.23038(19) 0.0396(12) Uani 1 1 d . . . H16 H -0.5661 -0.2073 0.2155 0.048 Uiso 1 1 calc R . . C17 C -0.4202(6) -0.3670(3) 0.21382(18) 0.0407(11) Uani 1 1 d . . . H17 H -0.5043 -0.4091 0.1879 0.049 Uiso 1 1 calc R . . C18 C -0.2643(6) -0.4231(3) 0.23506(17) 0.0364(11) Uani 1 1 d . . . H18 H -0.2420 -0.5047 0.2242 0.044 Uiso 1 1 calc R . . C19 C -0.1339(5) -0.3617(3) 0.27334(16) 0.0304(10) Uani 1 1 d . . . C20 C 0.0302(5) -0.4155(3) 0.29370(16) 0.0309(10) Uani 1 1 d . . . H20 H 0.0544 -0.4967 0.2826 0.037 Uiso 1 1 calc R . . C21 C 0.1601(5) -0.3544(3) 0.32979(16) 0.0283(10) Uani 1 1 d . . . C22 C 0.3287(6) -0.4091(3) 0.35039(17) 0.0365(11) Uani 1 1 d . . . H22 H 0.3552 -0.4899 0.3390 0.044 Uiso 1 1 calc R . . C23 C 0.4505(6) -0.3482(3) 0.38564(18) 0.0423(11) Uani 1 1 d . . . H23 H 0.5612 -0.3867 0.3991 0.051 Uiso 1 1 calc R . . C24 C 0.4152(6) -0.2277(3) 0.4028(2) 0.0444(12) Uani 1 1 d . . . H24 H 0.5028 -0.1853 0.4274 0.053 Uiso 1 1 calc R . . C25 C 0.2569(6) -0.1723(3) 0.38452(17) 0.0359(11) Uani 1 1 d . . . H25 H 0.2349 -0.0915 0.3968 0.043 Uiso 1 1 calc R . . C26 C 0.1232(5) -0.2318(3) 0.34743(16) 0.0266(10) 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 0.015(3) 0.058(2) 0.048(3) 0.0003(18) -0.005(2) -0.0053(17) C2 0.024(3) 0.042(2) 0.052(3) -0.0106(18) -0.010(2) -0.0064(16) C3 0.029(3) 0.062(2) 0.034(3) -0.0122(19) -0.005(2) -0.0011(19) C4 0.038(3) 0.053(2) 0.044(3) 0.0118(18) -0.017(3) -0.0071(18) C5 0.024(3) 0.045(2) 0.054(3) -0.0096(18) -0.013(3) 0.0079(17) Fe1 0.0199(4) 0.0279(2) 0.0338(4) -0.0050(2) -0.0039(3) 0.0000(2) C6 0.028(3) 0.0322(17) 0.041(3) -0.0028(15) -0.012(2) 0.0038(15) C7 0.031(3) 0.0289(17) 0.048(3) -0.0056(16) -0.013(2) 0.0043(15) C8 0.017(3) 0.0389(19) 0.057(3) -0.0213(18) -0.005(2) 0.0039(15) C9 0.020(3) 0.0380(18) 0.038(3) -0.0070(15) -0.001(2) -0.0029(15) C10 0.020(3) 0.0280(17) 0.033(3) -0.0027(14) -0.010(2) 0.0017(13) C11 0.017(2) 0.0294(17) 0.030(2) -0.0006(13) -0.0053(19) -0.0019(13) C12 0.023(3) 0.0285(17) 0.028(2) 0.0024(13) -0.0049(19) -0.0009(13) C13 0.025(3) 0.0240(15) 0.027(2) -0.0020(13) 0.0031(19) -0.0008(14) C14 0.029(3) 0.0220(16) 0.031(3) 0.0038(13) 0.007(2) -0.0046(13) C15 0.029(3) 0.0307(16) 0.036(3) 0.0025(15) -0.006(2) 0.0023(15) C16 0.030(3) 0.046(2) 0.042(3) 0.0075(16) -0.011(2) -0.0052(16) C17 0.038(3) 0.045(2) 0.038(3) -0.0020(16) -0.007(2) -0.0165(18) C18 0.042(3) 0.0302(17) 0.037(3) -0.0048(15) 0.002(2) -0.0087(16) C19 0.035(3) 0.0263(16) 0.030(3) -0.0001(13) 0.006(2) -0.0055(15) C20 0.039(3) 0.0207(15) 0.034(3) 0.0019(13) 0.003(2) 0.0033(15) C21 0.035(3) 0.0272(16) 0.023(2) 0.0047(13) 0.004(2) 0.0029(15) C22 0.039(3) 0.0322(18) 0.038(3) 0.0033(15) 0.004(2) 0.0087(16) C23 0.031(3) 0.056(2) 0.039(3) 0.0049(18) 0.000(2) 0.0151(19) C24 0.033(3) 0.055(2) 0.044(3) -0.0053(18) -0.010(2) 0.0011(19) C25 0.035(3) 0.0374(19) 0.035(3) -0.0026(16) -0.005(2) 0.0025(16) C26 0.030(3) 0.0268(15) 0.024(2) 0.0041(13) 0.002(2) -0.0011(14)