#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003339.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_2003339 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 580 _journal_page_last 582 _publ_section_title ; The First Unsymmetrically Substituted Ring-Tilted Silicon-Bridged [1]Ferrocenophane ; _chemical_formula_sum 'C17 H16 Fe Si' _chemical_formula_weight 304.2 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' 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 18.205(2) _cell_length_b 7.282(2) _cell_length_c 11.022(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.62(2) _cell_angle_gamma 90.00 _cell_volume 1436.2(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 12.4 _cell_measurement_theta_max 36.2 _exptl_absorpt_coefficient_mu 1.116 _cell_measurement_temperature 293(2) _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _exptl_crystal_colour 'reddish orange' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w _exptl_absorpt_correction_type '\y scans' _exptl_absorpt_correction_T_min 0.2761 _exptl_absorpt_correction_T_max 0.9202 _diffrn_reflns_number 3293 _reflns_number_total 2906 _reflns_number_observed 1968 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_theta_max 26.3 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% <4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0399 _refine_ls_wR_factor_obs 0.0468 _refine_ls_wR_factor_all 0.0501 _refine_ls_goodness_of_fit_obs 1.55 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1968 _refine_ls_number_parameters 174 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0002F^2^]' _refine_ls_shift/esd_max 0.00 _refine_diff_density_max 0.34 _refine_diff_density_min -0.34 _refine_ls_extinction_method SHELXTL _refine_ls_extinction_coef 0.00171(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'Si' 'Si' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0817 0.0 'Fe' 'Fe' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3463 0.8 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe 1 0.62845(3) 0.05776(6) 0.68328(4) 0.0389(2) Si 1 0.7680(1) 0.0470(2) 0.6349(1) 0.0521(4) C(1) 1 0.6865(2) 0.2019(5) 0.5776(3) 0.049(1) C(2) 1 0.6186(2) 0.1285(5) 0.5032(3) 0.056(1) C(3) 1 0.5559(2) 0.1989(5) 0.5465(3) 0.057(1) C(4) 1 0.5821(2) 0.3175(5) 0.6473(4) 0.057(2) C(5) 1 0.6612(2) 0.3198(5) 0.6657(3) 0.050(1) C(6) 1 0.7196(2) -0.0964(5) 0.7383(3) 0.047(1) C(7) 1 0.6577(2) -0.2108(5) 0.6817(3) 0.051(1) C(8) 1 0.5993(2) -0.1943(5) 0.7489(3) 0.051(1) C(9) 1 0.6225(2) -0.0724(5) 0.8482(3) 0.052(1) C(10) 1 0.6959(2) -0.0131(5) 0.8428(3) 0.046(1) C(11) 1 0.8452(2) 0.1842(7) 0.7255(4) 0.061(2) C(12) 1 0.8612(3) 0.3569(8) 0.6844(5) 0.096(2) C(13) 1 0.9201(4) 0.4609(10) 0.7479(6) 0.127(3) C(14) 1 0.9644(3) 0.3920(12) 0.8501(7) 0.116(3) C(15) 1 0.9482(3) 0.2275(11) 0.8944(6) 0.105(3) C(16) 1 0.8899(3) 0.1219(8) 0.8330(4) 0.082(2) C(17) 1 0.7988(3) -0.0877(7) 0.5103(4) 0.083(2) H(2A) 1 0.6170 0.0437 0.4361 0.093(4) H(3A) 1 0.5046 0.1670 0.5162 0.093(4) H(4A) 1 0.5521 0.3806 0.6970 0.093(4) H(5A) 1 0.6934 0.3878 0.7287 0.093(4) H(7A) 1 0.6569 -0.2834 0.6088 0.093(4) H(8A) 1 0.5512 -0.2517 0.7282 0.093(4) H(9A) 1 0.5933 -0.0316 0.9072 0.093(4) H(10A) 1 0.7255 0.0708 0.8987 0.093(4) H(12A) 1 0.8301 0.4053 0.6116 0.093(4) H(13A) 1 0.9295 0.5814 0.7189 0.093(4) H(14A) 1 1.0072 0.4605 0.8899 0.093(4) H(15A) 1 0.9782 0.1836 0.9697 0.093(4) H(16A) 1 0.8794 0.0044 0.8654 0.093(4) H(17A) 1 0.8512 -0.0682 0.5127 0.093(4) H(17B) 1 0.7897 -0.2159 0.5215 0.093(4) H(17C) 1 0.7712 -0.0483 0.4318 0.093(4) 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 Fe 0.042(1) 0.002(1) 0.006(1) 0.036(1) -0.004(1) 0.039(1) Si 0.045(1) -0.010(1) 0.015(1) 0.064(1) -0.007(1) 0.049(1) C(1) 0.052(2) 0.006(2) 0.007(2) 0.048(2) -0.016(2) 0.048(2) C(2) 0.071(3) 0.012(2) 0.001(2) 0.055(2) -0.015(2) 0.038(2) C(3) 0.051(3) 0.013(2) -0.006(2) 0.055(2) -0.008(2) 0.057(2) C(4) 0.054(3) 0.008(2) 0.005(2) 0.043(2) 0.001(2) 0.072(3) C(5) 0.051(2) 0.005(2) 0.004(2) 0.040(2) -0.006(2) 0.058(2) C(6) 0.049(2) 0.002(2) 0.007(2) 0.043(2) 0.008(2) 0.048(2) C(7) 0.069(3) 0.004(2) 0.015(2) 0.037(2) 0.003(2) 0.048(2) C(8) 0.059(3) 0.004(2) 0.013(2) 0.043(2) -0.008(2) 0.051(2) C(9) 0.063(3) 0.013(2) 0.018(2) 0.051(2) 0.007(2) 0.044(2) C(10) 0.051(2) 0.004(2) 0.004(2) 0.046(2) 0.005(2) 0.039(2) C(11) 0.038(2) -0.018(2) 0.021(2) 0.091(3) -0.012(2) 0.059(2) C(12) 0.082(4) -0.007(3) 0.012(3) 0.131(5) -0.060(4) 0.072(3) C(13) 0.124(6) -0.028(5) 0.043(5) 0.153(6) -0.092(5) 0.112(5) C(14) 0.054(4) -0.072(5) 0.029(4) 0.191(8) -0.047(5) 0.107(5) C(15) 0.046(3) -0.039(5) -0.004(3) 0.161(7) 0.010(4) 0.101(4) C(16) 0.056(3) -0.021(3) 0.005(3) 0.106(4) 0.006(3) 0.082(3) C(17) 0.078(3) -0.033(3) 0.035(3) 0.103(4) -0.017(3) 0.074(3) _cod_database_code 2003339