#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100890.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_1100890 _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 H20 Fe' _chemical_formula_sum 'C26 H20 Fe' _chemical_formula_weight 388.27 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7278(4) _cell_length_b 10.5188(9) _cell_length_c 12.0885(8) _cell_angle_alpha 101.449(5) _cell_angle_beta 100.901(4) _cell_angle_gamma 95.453(5) _cell_volume 936.69(11) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 404 _exptl_absorpt_coefficient_mu 0.812 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7372 _exptl_absorpt_correction_T_max 0.8879 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 294(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5507 _diffrn_reflns_av_R_equivalents 0.0142 _diffrn_reflns_av_sigmaI/netI 0.0219 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 28.10 _reflns_number_total 4528 _reflns_number_gt 3841 _reflns_threshold_expression I>2\s(I) ##; ##SHELXS-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999) ##; ##; ##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^)+(0.0852P)^2^+1.1862P] 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 4528 _refine_ls_number_parameters 295 _refine_ls_number_restraints 80 _refine_ls_R_factor_all 0.0436 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.1033 _refine_ls_wR_factor_gt 0.0905 _refine_ls_goodness_of_fit_ref 0.613 _refine_ls_restrained_S_all 0.607 _refine_ls_shift/su_max 0.045 _refine_ls_shift/su_mean 0.002 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 C11 C -0.0587(3) 0.16573(18) 0.94447(16) 0.0459(4) Uani 1 1 d . . . H11 H 0.035(3) 0.136(2) 0.994(2) 0.060(6) Uiso 1 1 d . . . C12 C -0.1588(3) 0.24284(19) 0.99632(17) 0.0471(4) Uani 1 1 d . . . H12 H -0.252(3) 0.273(2) 0.950(2) 0.064(7) Uiso 1 1 d . . . C13 C -0.1327(2) 0.28406(17) 1.12377(16) 0.0425(4) Uani 1 1 d . . . C14 C -0.2690(2) 0.24532(16) 1.17799(16) 0.0417(4) Uani 1 1 d . . . C15 C -0.4334(3) 0.1689(2) 1.11467(19) 0.0516(4) Uani 1 1 d . . . H15 H -0.4533 0.1444 1.0346 0.062 Uiso 1 1 calc R . . C16 C -0.5612(3) 0.1314(2) 1.1692(2) 0.0607(5) Uani 1 1 d . . . H16 H -0.6677 0.0826 1.1260 0.073 Uiso 1 1 calc R . . C17 C -0.5347(3) 0.1655(2) 1.2905(2) 0.0624(5) Uani 1 1 d . . . H17 H -0.6238 0.1396 1.3267 0.075 Uiso 1 1 calc R . . C18 C -0.3801(3) 0.2357(2) 1.35433(19) 0.0553(5) Uani 1 1 d . . . H18 H -0.3641 0.2575 1.4343 0.066 Uiso 1 1 calc R . . C19 C -0.2409(2) 0.27716(17) 1.30154(16) 0.0444(4) Uani 1 1 d . . . C20 C -0.0781(3) 0.34467(18) 1.36639(17) 0.0478(4) Uani 1 1 d . . . H20 H -0.0592 0.3630 1.4466 0.057 Uiso 1 1 calc R . . C21 C 0.0568(2) 0.38539(18) 1.31481(17) 0.0464(4) Uani 1 1 d . . . C22 C 0.2229(3) 0.4566(2) 1.3815(2) 0.0574(5) Uani 1 1 d . . . H22 H 0.2435 0.4730 1.4617 0.069 Uiso 1 1 calc R . . C23 C 0.3500(3) 0.5002(2) 1.3306(2) 0.0653(6) Uani 1 1 d . . . H23 H 0.4575 0.5456 1.3756 0.078 Uiso 1 1 calc R . . C24 C 0.3206(3) 0.4774(2) 1.2091(2) 0.0657(6) Uani 1 1 d . . . H24 H 0.4081 0.5098 1.1747 0.079 Uiso 1 1 calc R . . C25 C 0.1657(3) 0.4085(2) 1.1415(2) 0.0559(5) Uani 1 1 d . . . H25 H 0.1492 0.3945 1.0615 0.067 Uiso 1 1 calc R . . C26 C 0.0283(2) 0.35755(17) 1.19104(16) 0.0437(4) Uani 1 1 d . . . C6 C -0.0089(3) 0.00774(18) 0.76653(18) 0.0489(4) Uani 1 1 d . A . H6 H 0.0528 -0.0483 0.8047 0.059 Uiso 1 1 calc R . . C7 C -0.0512(3) -0.0042(2) 0.64574(19) 0.0568(5) Uani 1 1 d . A . H7 H -0.0228 -0.0694 0.5907 0.068 Uiso 1 1 calc R . . C8 C -0.1439(3) 0.1001(2) 0.62337(18) 0.0570(5) Uani 1 1 d . A . H8 H -0.1872 0.1155 0.5508 0.068 Uiso 1 1 calc R . . C9 C -0.1599(2) 0.1774(2) 0.73017(17) 0.0497(4) Uani 1 1 d . A . H9 H -0.2151 0.2525 0.7397 0.060 Uiso 1 1 calc R . . C10 C -0.0769(2) 0.12044(17) 0.82038(16) 0.0429(4) Uani 1 1 d . A . Fe1 Fe 0.10239(3) 0.17043(3) 0.72621(2) 0.04557(10) Uani 1 1 d . . . C1 C 0.376(2) 0.1843(17) 0.7812(13) 0.057(2) Uani 0.568(17) 1 d PU A -1 H1 H 0.4399 0.1328 0.8235 0.069 Uiso 0.568(17) 1 calc PR A -1 C2 C 0.3317(11) 0.1620(10) 0.6569(8) 0.0599(17) Uani 0.568(17) 1 d PU A -1 H2 H 0.3565 0.0928 0.6039 0.072 Uiso 0.568(17) 1 calc PR A -1 C3 C 0.2438(10) 0.2666(15) 0.6333(12) 0.070(3) Uani 0.568(17) 1 d PU A -1 H3 H 0.2004 0.2806 0.5602 0.084 Uiso 0.568(17) 1 calc PR A -1 C4 C 0.2317(11) 0.3471(9) 0.7380(15) 0.077(4) Uani 0.568(17) 1 d PU A -1 H4 H 0.1809 0.4242 0.7482 0.093 Uiso 0.568(17) 1 calc PR A -1 C5 C 0.3120(14) 0.2871(14) 0.8241(9) 0.080(3) Uani 0.568(17) 1 d PU A -1 H5 H 0.3186 0.3178 0.9027 0.096 Uiso 0.568(17) 1 calc PR A -1 C1A C 0.364(3) 0.176(2) 0.7555(19) 0.077(6) Uani 0.432(17) 1 d PU A -2 H1A H 0.4148 0.1004 0.7613 0.092 Uiso 0.432(17) 1 calc PR A -2 C2A C 0.3063(19) 0.2228(19) 0.6577(12) 0.076(5) Uani 0.432(17) 1 d PU A -2 H2A H 0.3245 0.1867 0.5848 0.092 Uiso 0.432(17) 1 calc PR A -2 C3A C 0.218(2) 0.3311(19) 0.6823(13) 0.070(4) Uani 0.432(17) 1 d PU A -2 H3A H 0.1595 0.3730 0.6282 0.084 Uiso 0.432(17) 1 calc PR A -2 C4A C 0.2309(11) 0.3656(9) 0.7999(10) 0.059(2) Uani 0.432(17) 1 d PU A -2 H4A H 0.1848 0.4363 0.8377 0.071 Uiso 0.432(17) 1 calc PR A -2 C5A C 0.3216(11) 0.2807(9) 0.8533(10) 0.047(2) Uani 0.432(17) 1 d PRU A -2 H5A H 0.3518 0.2850 0.9323 0.056 Uiso 0.432(17) 1 calc PR A -2 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 C11 0.0480(10) 0.0440(9) 0.0474(9) 0.0136(7) 0.0123(8) 0.0039(7) C12 0.0439(9) 0.0486(10) 0.0474(10) 0.0100(8) 0.0074(8) 0.0051(8) C13 0.0427(9) 0.0380(8) 0.0470(9) 0.0077(7) 0.0108(7) 0.0070(7) C14 0.0393(8) 0.0368(8) 0.0491(9) 0.0088(7) 0.0091(7) 0.0067(7) C15 0.0431(9) 0.0513(10) 0.0565(11) 0.0101(8) 0.0057(8) 0.0012(8) C16 0.0409(10) 0.0592(12) 0.0789(15) 0.0167(11) 0.0084(10) -0.0028(9) C17 0.0502(11) 0.0625(13) 0.0806(15) 0.0224(11) 0.0258(11) 0.0013(9) C18 0.0567(11) 0.0561(11) 0.0592(12) 0.0172(9) 0.0221(9) 0.0090(9) C19 0.0450(9) 0.0405(8) 0.0496(10) 0.0112(7) 0.0125(7) 0.0083(7) C20 0.0510(10) 0.0455(9) 0.0447(9) 0.0067(7) 0.0088(8) 0.0060(8) C21 0.0429(9) 0.0399(9) 0.0536(10) 0.0065(7) 0.0071(8) 0.0065(7) C22 0.0488(11) 0.0519(11) 0.0632(12) 0.0056(9) 0.0009(9) 0.0027(9) C23 0.0450(11) 0.0560(12) 0.0838(16) 0.0050(11) 0.0035(10) -0.0061(9) C24 0.0498(11) 0.0525(12) 0.0943(18) 0.0120(11) 0.0251(11) -0.0063(9) C25 0.0542(11) 0.0487(10) 0.0655(12) 0.0103(9) 0.0208(10) -0.0005(9) C26 0.0415(9) 0.0373(8) 0.0523(10) 0.0073(7) 0.0124(7) 0.0054(7) C6 0.0530(10) 0.0428(9) 0.0572(11) 0.0158(8) 0.0233(9) 0.0045(8) C7 0.0588(12) 0.0551(11) 0.0562(11) 0.0039(9) 0.0260(9) -0.0032(9) C8 0.0439(10) 0.0792(14) 0.0473(10) 0.0163(10) 0.0101(8) 0.0004(9) C9 0.0383(9) 0.0572(11) 0.0555(11) 0.0169(9) 0.0102(8) 0.0069(8) C10 0.0396(8) 0.0427(9) 0.0482(9) 0.0126(7) 0.0136(7) 0.0012(7) Fe1 0.03639(15) 0.05029(17) 0.05472(17) 0.02321(12) 0.01095(11) 0.00229(10) C1 0.033(3) 0.082(6) 0.052(3) 0.020(3) -0.002(2) -0.002(3) C2 0.041(2) 0.077(4) 0.061(4) 0.011(4) 0.019(2) -0.002(3) C3 0.046(3) 0.089(7) 0.082(6) 0.050(5) 0.008(3) -0.009(4) C4 0.055(4) 0.045(3) 0.131(13) 0.015(8) 0.027(8) -0.002(3) C5 0.066(5) 0.110(7) 0.050(4) -0.003(4) 0.019(3) -0.029(5) C1A 0.038(5) 0.064(6) 0.119(17) 0.000(8) 0.012(8) 0.012(4) C2A 0.059(7) 0.094(11) 0.071(7) -0.002(8) 0.034(5) -0.019(8) C3A 0.070(5) 0.069(8) 0.071(8) 0.038(8) 0.003(6) -0.018(5) C4A 0.043(3) 0.046(3) 0.085(7) 0.014(4) 0.010(4) 0.000(2) C5A 0.035(3) 0.055(4) 0.049(5) 0.015(3) 0.005(3) 0.000(2) _cod_database_code 1100890