data_4060232 _journal_name_full 'Organometallics' _journal_year 2004 _publ_section_title ; Thermally Reversible Photochemical Haptotropic Rearrangement of Diiron Carbonyl Complexes Bearing a Bridging Acenaphthylene or Aceanthrylene Ligand ; loop_ _publ_author_name 'S. Niibayashi, K. Matsubara, Masa-aki Haga, and H. Nagashima' _chemical_formula_sum 'C17 H8 Fe2 O5' _chemical_formula_weight 403.94 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'C 2 2 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, y, -z+1/2' '-x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' _cell_length_a 12.7813(10) _cell_length_b 13.8254(8) _cell_length_c 16.7924(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2967.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15786 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Red' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.808 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 1.980 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.436 _exptl_absorpt_correction_T_max 0.673 _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method 'oscillation' _diffrn_detector_area_resol_mean 10 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 1807 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 27.47 _reflns_number_total 1807 _reflns_number_gt 1614 _reflns_threshold_expression >2sigma(I) ; teXsan for Windows version 1.06 (MSC, 1997-1999) ; ; DIRDIF94 PATTY (Beurskens, 1994) ; _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^)+(0.0425P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.43(3) _refine_ls_number_reflns 1807 _refine_ls_number_parameters 249 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0766 _refine_ls_wR_factor_gt 0.0745 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.048 _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 Fe1 Fe 0.32202(5) 0.25884(4) 0.05198(3) 0.02435(15) Uani 1 1 d . . . Fe2 Fe 0.22009(5) 0.21894(5) 0.19381(3) 0.02412(16) Uani 1 1 d . . . O1 O 0.2463(4) 0.1061(3) -0.0522(2) 0.0538(12) Uani 1 1 d . . . O2 O 0.2007(4) 0.4007(3) -0.0382(3) 0.0552(12) Uani 1 1 d . . . O3 O 0.1140(3) 0.0688(3) 0.1010(2) 0.0391(8) Uani 1 1 d . . . O4 O 0.0994(3) 0.3873(3) 0.1408(3) 0.0490(11) Uani 1 1 d . . . O5 O 0.0844(3) 0.1892(4) 0.3322(2) 0.0544(12) Uani 1 1 d . . . C1 C 0.4796(4) 0.2325(5) 0.0250(3) 0.0440(13) Uani 1 1 d . . . C2 C 0.4645(4) 0.3332(4) 0.0400(4) 0.0462(14) Uani 1 1 d . . . C3 C 0.3953(5) 0.4232(4) 0.1704(5) 0.0558(19) Uani 1 1 d . . . C4 C 0.3498(5) 0.4030(5) 0.2411(5) 0.062(2) Uani 1 1 d . . . C5 C 0.3300(4) 0.3053(5) 0.2683(3) 0.0463(14) Uani 1 1 d . . . C6 C 0.3517(4) 0.1266(4) 0.2395(3) 0.0375(12) Uani 1 1 d . . . C7 C 0.3966(4) 0.0559(4) 0.1861(4) 0.0412(12) Uani 1 1 d . . . C8 C 0.4453(4) 0.0793(4) 0.1168(3) 0.0402(13) Uani 1 1 d . . . C9 C 0.4517(3) 0.1800(4) 0.0958(3) 0.0316(10) Uani 1 1 d . . . C10 C 0.4275(4) 0.3446(4) 0.1207(4) 0.0411(13) Uani 1 1 d . . . C11 C 0.4207(3) 0.2492(4) 0.1526(3) 0.0276(9) Uani 1 1 d . . . C12 C 0.3748(3) 0.2270(4) 0.2271(3) 0.0328(10) Uani 1 1 d . . . C13 C 0.2727(4) 0.1640(4) -0.0088(3) 0.0330(10) Uani 1 1 d . . . C14 C 0.2455(4) 0.3455(4) 0.0011(3) 0.0346(11) Uani 1 1 d . . . C15 C 0.1590(4) 0.1285(4) 0.1340(3) 0.0288(10) Uani 1 1 d . . . C16 C 0.1510(4) 0.3213(4) 0.1577(3) 0.0326(10) Uani 1 1 d . . . C17 C 0.1395(4) 0.1990(4) 0.2786(3) 0.0360(11) Uani 1 1 d . . . H1 H 0.497(6) 0.205(4) -0.024(4) 0.057(19) Uiso 1 1 d . . . H2 H 0.475(4) 0.388(4) 0.001(4) 0.038(15) Uiso 1 1 d . . . H3 H 0.405(6) 0.489(6) 0.145(4) 0.06(2) Uiso 1 1 d . . . H4 H 0.325(6) 0.468(6) 0.272(5) 0.09(3) Uiso 1 1 d . . . H5 H 0.310(6) 0.294(5) 0.329(4) 0.07(2) Uiso 1 1 d . . . H6 H 0.338(6) 0.099(6) 0.288(5) 0.09(3) Uiso 1 1 d . . . H7 H 0.393(5) -0.018(5) 0.200(4) 0.058(19) Uiso 1 1 d . . . H8 H 0.471(5) 0.019(5) 0.074(4) 0.06(2) Uiso 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 Fe1 0.0230(3) 0.0310(3) 0.0190(3) 0.0019(2) 0.0007(2) 0.0028(2) Fe2 0.0170(2) 0.0381(4) 0.0173(3) -0.0012(3) -0.0011(2) 0.0030(2) O1 0.089(4) 0.044(2) 0.0288(18) -0.0081(18) -0.013(2) -0.002(2) O2 0.064(3) 0.040(2) 0.061(3) 0.017(2) -0.021(2) 0.0061(18) O3 0.044(2) 0.0308(16) 0.043(2) 0.0033(17) -0.0080(19) -0.0040(15) O4 0.051(2) 0.0422(19) 0.054(3) -0.0077(19) -0.009(2) 0.0207(19) O5 0.041(2) 0.092(3) 0.0301(19) 0.003(2) 0.0106(17) 0.003(2) C1 0.022(2) 0.080(4) 0.030(2) 0.007(3) 0.0103(19) 0.007(2) C2 0.024(2) 0.057(3) 0.057(4) 0.019(3) 0.011(2) -0.004(2) C3 0.036(3) 0.038(3) 0.094(6) -0.021(3) -0.010(3) -0.011(2) C4 0.040(3) 0.071(4) 0.074(5) -0.048(4) -0.013(3) 0.002(3) C5 0.030(2) 0.076(4) 0.033(3) -0.026(3) -0.009(2) 0.004(3) C6 0.024(2) 0.061(3) 0.028(3) 0.012(2) -0.005(2) 0.006(2) C7 0.035(2) 0.048(3) 0.040(3) 0.009(2) -0.013(2) 0.015(2) C8 0.032(3) 0.050(3) 0.039(3) -0.002(3) -0.006(2) 0.021(2) C9 0.023(2) 0.048(3) 0.025(2) -0.003(2) 0.0014(18) 0.0104(18) C10 0.021(2) 0.043(3) 0.059(4) -0.003(3) -0.004(2) -0.010(2) C11 0.0130(17) 0.042(2) 0.028(2) -0.0047(19) -0.0035(15) 0.0033(17) C12 0.0158(17) 0.063(3) 0.0189(18) -0.004(2) -0.0080(16) 0.003(2) C13 0.041(2) 0.035(2) 0.022(2) 0.0045(19) 0.001(2) 0.006(2) C14 0.033(2) 0.038(3) 0.033(3) 0.000(2) -0.002(2) 0.0024(18) C15 0.026(2) 0.036(2) 0.024(2) 0.0060(18) -0.0018(18) 0.0083(19) C16 0.028(2) 0.039(2) 0.030(2) -0.011(2) -0.0029(19) 0.0014(19) C17 0.026(2) 0.053(3) 0.029(2) 0.002(2) -0.001(2) 0.003(2)