# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Rolfe H. Herber' _publ_contact_author_email HERBER@VMS.HUJI.AC.IL _publ_section_title ; Metal Atom Dynamics in Four Triferrocenylmethane Derivatives and the Crystal Structure of Fc3COH ; loop_ _publ_author_name 'Rolfe H. Herber' 'Holger Butenschon' 'Shmuel Cohen' 'Jingxiang Ma' # Attachment 'Rolfe2L_corrected.cif' data_rolfe2lm _database_code_depnum_ccdc_archive 'CCDC 725397' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Triferrocenylmethanol _chemical_melting_point ? _chemical_formula_moiety 'C31 H28 Fe3 O' _chemical_formula_sum 'C31 H28 Fe3 O' _chemical_formula_weight 584.08 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' O O 0.0106 0.0060 '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 Ia _symmetry_space_group_name_Hall 'I -2ya' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' _cell_length_a 11.1584(11) _cell_length_b 18.6884(18) _cell_length_c 12.2397(12) _cell_angle_alpha 90.00 _cell_angle_beta 112.9330(10) _cell_angle_gamma 90.00 _cell_volume 2350.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(1) _cell_measurement_reflns_used 7295 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 27.82 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.650 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 1.851 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6755 _exptl_absorpt_correction_T_max 0.7817 _exptl_absorpt_process_details 'Bruker SADABS V2.05' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(1) _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13254 _diffrn_reflns_av_R_equivalents 0.0266 _diffrn_reflns_av_sigmaI/netI 0.0403 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 27.98 _reflns_number_total 5460 _reflns_number_gt 5351 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0344P)^2^+0.2285P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.034(13) _refine_ls_number_reflns 5460 _refine_ls_number_parameters 317 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0710 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.000 _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 0.2909(3) 0.31014(14) 0.2661(2) 0.0201(5) Uani 1 1 d . . . C2 C 0.3350(3) 0.34330(14) 0.1835(2) 0.0224(6) Uani 1 1 d . . . H2 H 0.4074 0.3283 0.1667 0.027 Uiso 1 1 calc R . . C3 C 0.2538(3) 0.40200(16) 0.1310(3) 0.0284(6) Uani 1 1 d . . . H3 H 0.2617 0.4332 0.0729 0.034 Uiso 1 1 calc R . . C4 C 0.1574(3) 0.40643(16) 0.1805(3) 0.0290(6) Uani 1 1 d . . . H4 H 0.0897 0.4410 0.1613 0.035 Uiso 1 1 calc R . . C5 C 0.1809(3) 0.34994(15) 0.2637(3) 0.0250(6) Uani 1 1 d . . . H5 H 0.1316 0.3402 0.3102 0.030 Uiso 1 1 calc R . . C6 C 0.4702(3) 0.42642(17) 0.4819(3) 0.0307(7) Uani 1 1 d . . . H6 H 0.5018 0.3892 0.5388 0.037 Uiso 1 1 calc R . . C7 C 0.5252(3) 0.44868(17) 0.4018(3) 0.0306(7) Uani 1 1 d . . . H7 H 0.6006 0.4290 0.3953 0.037 Uiso 1 1 calc R . . C8 C 0.4494(3) 0.50519(16) 0.3331(3) 0.0318(7) Uani 1 1 d . . . H8 H 0.4651 0.5303 0.2725 0.038 Uiso 1 1 calc R . . C9 C 0.3462(3) 0.51808(16) 0.3698(3) 0.0319(7) Uani 1 1 d . . . H9 H 0.2800 0.5531 0.3380 0.038 Uiso 1 1 calc R . . C10 C 0.3589(3) 0.46957(17) 0.4623(3) 0.0307(6) Uani 1 1 d . . . H10 H 0.3029 0.4664 0.5039 0.037 Uiso 1 1 calc R . . C11 C 0.2587(3) 0.17885(15) 0.2592(2) 0.0203(5) Uani 1 1 d . . . C12 C 0.1843(3) 0.17899(17) 0.1334(3) 0.0264(6) Uani 1 1 d . . . H12 H 0.1690 0.2192 0.0823 0.032 Uiso 1 1 calc R . . C13 C 0.1375(3) 0.10850(19) 0.0988(3) 0.0339(7) Uani 1 1 d . . . H13 H 0.0841 0.0938 0.0206 0.041 Uiso 1 1 calc R . . C14 C 0.1831(3) 0.06390(17) 0.1993(3) 0.0330(7) Uani 1 1 d . . . H14 H 0.1673 0.0140 0.2006 0.040 Uiso 1 1 calc R . . C15 C 0.2577(3) 0.10725(15) 0.2991(3) 0.0270(6) Uani 1 1 d . . . H15 H 0.2995 0.0910 0.3786 0.032 Uiso 1 1 calc R . . C16 C -0.0116(3) 0.20581(17) 0.3119(3) 0.0290(7) Uani 1 1 d . . . H16 H 0.0297 0.2430 0.3666 0.035 Uiso 1 1 calc R . . C17 C -0.0797(3) 0.21366(17) 0.1879(3) 0.0300(7) Uani 1 1 d . . . H17 H -0.0924 0.2572 0.1448 0.036 Uiso 1 1 calc R . . C18 C -0.1256(3) 0.14574(17) 0.1392(3) 0.0290(7) Uani 1 1 d . . . H18 H -0.1744 0.1359 0.0576 0.035 Uiso 1 1 calc R . . C19 C -0.0870(3) 0.09483(16) 0.2320(3) 0.0280(6) Uani 1 1 d . . . H19 H -0.1048 0.0450 0.2240 0.034 Uiso 1 1 calc R . . C20 C -0.0161(3) 0.13212(17) 0.3402(3) 0.0291(6) Uani 1 1 d . . . H20 H 0.0213 0.1115 0.4170 0.035 Uiso 1 1 calc R . . C21 C 0.4811(3) 0.22901(14) 0.3375(2) 0.0192(5) Uani 1 1 d . . . C22 C 0.5143(3) 0.18872(16) 0.2550(2) 0.0243(6) Uani 1 1 d . . . H22 H 0.4568 0.1591 0.1941 0.029 Uiso 1 1 calc R . . C23 C 0.6482(3) 0.20010(17) 0.2789(3) 0.0284(6) Uani 1 1 d . . . H23 H 0.6958 0.1794 0.2373 0.034 Uiso 1 1 calc R . . C24 C 0.6975(3) 0.24792(16) 0.3762(3) 0.0275(6) Uani 1 1 d . . . H24 H 0.7844 0.2651 0.4110 0.033 Uiso 1 1 calc R . . C25 C 0.5955(3) 0.26576(14) 0.4130(3) 0.0233(6) Uani 1 1 d . . . H25 H 0.6021 0.2967 0.4767 0.028 Uiso 1 1 calc R . . C26 C 0.5757(3) 0.09567(17) 0.5367(3) 0.0329(7) Uani 1 1 d . . . H26 H 0.4986 0.1002 0.5516 0.040 Uiso 1 1 calc R . . C27 C 0.5909(3) 0.05304(17) 0.4469(3) 0.0379(8) Uani 1 1 d . . . H27 H 0.5262 0.0237 0.3912 0.045 Uiso 1 1 calc R . . C28 C 0.7210(3) 0.06232(17) 0.4558(3) 0.0379(8) Uani 1 1 d . . . H28 H 0.7582 0.0404 0.4063 0.045 Uiso 1 1 calc R . . C29 C 0.7853(3) 0.10951(16) 0.5504(3) 0.0355(7) Uani 1 1 d . . . H29 H 0.8733 0.1247 0.5762 0.043 Uiso 1 1 calc R . . C30 C 0.6954(3) 0.13017(17) 0.6001(3) 0.0322(7) Uani 1 1 d . . . H30 H 0.7127 0.1619 0.6651 0.039 Uiso 1 1 calc R . . C31 C 0.3423(3) 0.24003(13) 0.3304(2) 0.0172(5) Uani 1 1 d . . . Fe1 Fe 0.33900(4) 0.415778(18) 0.31023(3) 0.01871(9) Uani 1 1 d . . . Fe2 Fe 0.62718(3) 0.15787(2) 0.42452(3) 0.02042(9) Uani 1 1 d . . . Fe3 Fe 0.07214(3) 0.14473(2) 0.22227(3) 0.01971(9) Uani 1 1 d . . . O1 O 0.3393(2) 0.24055(11) 0.44583(17) 0.0261(4) Uani 1 1 d . . . H1 H 0.3596 0.2814 0.4759 0.039 Uiso 1 1 calc R . . 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 0.0177(12) 0.0217(13) 0.0182(12) -0.0049(10) 0.0041(10) -0.0021(10) C2 0.0268(15) 0.0227(14) 0.0182(13) -0.0032(10) 0.0090(11) 0.0004(11) C3 0.0361(17) 0.0248(14) 0.0176(13) -0.0004(11) 0.0033(12) -0.0005(12) C4 0.0212(14) 0.0247(14) 0.0331(16) -0.0007(12) 0.0019(12) 0.0032(12) C5 0.0179(14) 0.0222(14) 0.0352(16) -0.0040(12) 0.0106(12) -0.0020(11) C6 0.0388(18) 0.0268(15) 0.0208(14) -0.0043(12) 0.0054(13) -0.0061(13) C7 0.0211(14) 0.0332(17) 0.0351(16) -0.0080(13) 0.0083(13) -0.0094(12) C8 0.0385(17) 0.0276(15) 0.0317(15) -0.0008(13) 0.0164(13) -0.0142(13) C9 0.0363(17) 0.0216(14) 0.0350(16) -0.0063(12) 0.0108(13) -0.0043(12) C10 0.0367(17) 0.0332(16) 0.0265(15) -0.0115(12) 0.0171(13) -0.0076(13) C11 0.0150(12) 0.0232(13) 0.0247(14) -0.0038(11) 0.0100(11) -0.0002(10) C12 0.0215(14) 0.0343(16) 0.0244(14) -0.0045(12) 0.0100(11) -0.0029(12) C13 0.0247(16) 0.0427(19) 0.0380(18) -0.0181(15) 0.0164(14) -0.0067(13) C14 0.0192(14) 0.0253(15) 0.056(2) -0.0147(14) 0.0157(14) -0.0023(11) C15 0.0155(13) 0.0218(14) 0.0411(17) -0.0014(12) 0.0081(12) 0.0000(11) C16 0.0230(15) 0.0333(16) 0.0364(17) -0.0053(13) 0.0176(13) -0.0007(12) C17 0.0218(15) 0.0326(17) 0.0395(17) 0.0077(14) 0.0161(13) 0.0083(12) C18 0.0146(13) 0.0369(17) 0.0312(16) 0.0006(13) 0.0044(12) 0.0004(12) C19 0.0196(14) 0.0265(15) 0.0403(17) -0.0002(13) 0.0141(13) -0.0051(11) C20 0.0239(15) 0.0380(17) 0.0267(15) 0.0048(13) 0.0112(12) -0.0017(12) C21 0.0211(13) 0.0168(13) 0.0173(12) 0.0018(10) 0.0048(10) 0.0008(10) C22 0.0192(13) 0.0319(15) 0.0217(13) -0.0001(12) 0.0077(11) 0.0033(12) C23 0.0236(15) 0.0366(17) 0.0270(15) 0.0049(13) 0.0121(12) 0.0049(12) C24 0.0181(13) 0.0278(14) 0.0337(15) 0.0067(12) 0.0069(11) -0.0019(11) C25 0.0196(13) 0.0173(12) 0.0289(15) 0.0020(11) 0.0050(11) 0.0007(10) C26 0.0323(18) 0.0280(16) 0.0371(17) 0.0119(14) 0.0120(14) 0.0029(13) C27 0.0403(18) 0.0216(15) 0.0407(18) 0.0030(13) 0.0037(14) -0.0040(13) C28 0.043(2) 0.0225(15) 0.049(2) 0.0045(14) 0.0188(16) 0.0116(14) C29 0.0265(16) 0.0255(16) 0.0459(19) 0.0074(14) 0.0047(14) 0.0079(13) C30 0.0372(18) 0.0272(16) 0.0253(15) 0.0047(13) 0.0048(13) 0.0043(13) C31 0.0187(11) 0.0192(12) 0.0139(11) -0.0015(10) 0.0066(9) -0.0004(11) Fe1 0.01892(18) 0.01864(18) 0.01992(18) -0.00060(15) 0.00904(14) -0.00161(16) Fe2 0.0185(2) 0.01822(18) 0.0225(2) -0.00095(15) 0.00582(15) 0.00167(15) Fe3 0.01409(17) 0.01994(18) 0.02371(19) -0.00088(16) 0.00586(14) -0.00091(15) O1 0.0326(11) 0.0281(11) 0.0198(9) -0.0034(8) 0.0126(8) -0.0050(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C5 1.426(4) . ? C1 C2 1.427(4) . ? C1 C31 1.521(4) . ? C2 C3 1.409(4) . ? C2 H2 0.9500 . ? C3 C4 1.429(5) . ? C3 H3 0.9500 . ? C4 C5 1.419(4) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.406(4) . ? C6 C10 1.421(4) . ? C6 H6 0.9500 . ? C7 C8 1.409(5) . ? C7 H7 0.9500 . ? C8 C9 1.411(4) . ? C8 H8 0.9500 . ? C9 C10 1.414(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C15 1.426(4) . ? C11 C12 1.437(4) . ? C11 C31 1.518(4) . ? C12 C13 1.419(4) . ? C12 H12 0.9500 . ? C13 C14 1.406(5) . ? C13 H13 0.9500 . ? C14 C15 1.432(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.416(4) . ? C16 C20 1.426(4) . ? C16 H16 0.9500 . ? C17 C18 1.411(4) . ? C17 H17 0.9500 . ? C18 C19 1.414(4) . ? C18 H18 0.9500 . ? C19 C20 1.431(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.420(4) . ? C21 C25 1.427(4) . ? C21 C31 1.531(4) . ? C22 C23 1.421(4) . ? C22 H22 0.9500 . ? C23 C24 1.417(4) . ? C23 H23 0.9500 . ? C24 C25 1.417(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C30 1.412(5) . ? C26 C27 1.421(5) . ? C26 H26 0.9500 . ? C27 C28 1.423(5) . ? C27 H27 0.9500 . ? C28 C29 1.409(5) . ? C28 H28 0.9500 . ? C29 C30 1.415(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 O1 1.426(3) . ? O1 H1 0.8400 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 C1 C2 106.9(2) . . ? C5 C1 C31 127.4(3) . . ? C2 C1 C31 125.2(2) . . ? C3 C2 C1 108.8(3) . . ? C3 C2 H2 125.6 . . ? C1 C2 H2 125.6 . . ? C2 C3 C4 108.0(3) . . ? C2 C3 H3 126.0 . . ? C4 C3 H3 126.0 . . ? C5 C4 C3 107.6(3) . . ? C5 C4 H4 126.2 . . ? C3 C4 H4 126.2 . . ? C4 C5 C1 108.7(3) . . ? C4 C5 H5 125.7 . . ? C1 C5 H5 125.7 . . ? C7 C6 C10 107.7(3) . . ? C7 C6 H6 126.1 . . ? C10 C6 H6 126.1 . . ? C6 C7 C8 108.3(3) . . ? C6 C7 H7 125.8 . . ? C8 C7 H7 125.8 . . ? C7 C8 C9 108.2(3) . . ? C7 C8 H8 125.9 . . ? C9 C8 H8 125.9 . . ? C8 C9 C10 107.8(3) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? C9 C10 C6 107.9(3) . . ? C9 C10 H10 126.1 . . ? C6 C10 H10 126.1 . . ? C15 C11 C12 106.9(2) . . ? C15 C11 C31 126.5(2) . . ? C12 C11 C31 125.7(2) . . ? C13 C12 C11 108.0(3) . . ? C13 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? C14 C13 C12 108.9(3) . . ? C14 C13 H13 125.6 . . ? C12 C13 H13 125.6 . . ? C13 C14 C15 107.6(3) . . ? C13 C14 H14 126.2 . . ? C15 C14 H14 126.2 . . ? C11 C15 C14 108.5(3) . . ? C11 C15 H15 125.7 . . ? C14 C15 H15 125.7 . . ? C17 C16 C20 107.8(3) . . ? C17 C16 H16 126.1 . . ? C20 C16 H16 126.1 . . ? C18 C17 C16 108.3(3) . . ? C18 C17 H17 125.8 . . ? C16 C17 H17 125.8 . . ? C17 C18 C19 108.6(3) . . ? C17 C18 H18 125.7 . . ? C19 C18 H18 125.7 . . ? C18 C19 C20 107.5(3) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? C16 C20 C19 107.8(3) . . ? C16 C20 H20 126.1 . . ? C19 C20 H20 126.1 . . ? C22 C21 C25 107.5(2) . . ? C22 C21 C31 124.7(2) . . ? C25 C21 C31 127.0(2) . . ? C21 C22 C23 108.6(3) . . ? C21 C22 H22 125.7 . . ? C23 C22 H22 125.7 . . ? C24 C23 C22 107.5(3) . . ? C24 C23 H23 126.3 . . ? C22 C23 H23 126.3 . . ? C25 C24 C23 108.5(2) . . ? C25 C24 H24 125.7 . . ? C23 C24 H24 125.7 . . ? C24 C25 C21 107.9(2) . . ? C24 C25 H25 126.0 . . ? C21 C25 H25 126.0 . . ? C30 C26 C27 108.0(3) . . ? C30 C26 H26 126.0 . . ? C27 C26 H26 126.0 . . ? C26 C27 C28 107.4(3) . . ? C26 C27 H27 126.3 . . ? C28 C27 H27 126.3 . . ? C29 C28 C27 108.5(3) . . ? C29 C28 H28 125.8 . . ? C27 C28 H28 125.8 . . ? C28 C29 C30 107.7(3) . . ? C28 C29 H29 126.1 . . ? C30 C29 H29 126.1 . . ? C26 C30 C29 108.5(3) . . ? C26 C30 H30 125.8 . . ? C29 C30 H30 125.8 . . ? O1 C31 C11 109.1(2) . . ? O1 C31 C1 110.9(2) . . ? C11 C31 C1 109.1(2) . . ? O1 C31 C21 111.0(2) . . ? C11 C31 C21 108.3(2) . . ? C1 C31 C21 108.3(2) . . ? C31 O1 H1 109.5 . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.567 _refine_diff_density_min -0.297 _refine_diff_density_rms 0.069 # Attachment 'Rolfe2R_corrected.cif' data_rolfe2rm _database_code_depnum_ccdc_archive 'CCDC 725398' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Triferrocenylmethanol _chemical_melting_point ? _chemical_formula_moiety 'C31 H28 Fe3 O' _chemical_formula_sum 'C31 H28 Fe3 O' _chemical_formula_weight 584.08 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' O O 0.0106 0.0060 '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 Ia _symmetry_space_group_name_Hall 'I -2ya' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' _cell_length_a 11.2366(9) _cell_length_b 18.8095(15) _cell_length_c 12.2919(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.8450(10) _cell_angle_gamma 90.00 _cell_volume 2394.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295(1) _cell_measurement_reflns_used 5972 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.46 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.620 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 1.817 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6800 _exptl_absorpt_correction_T_max 0.7850 _exptl_absorpt_process_details 'Bruker SADABS V2.05' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(1) _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13510 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 28.00 _reflns_number_total 5548 _reflns_number_gt 5367 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0449P)^2^+0.2378P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.036(17) _refine_ls_number_reflns 5548 _refine_ls_number_parameters 317 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0884 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.115 _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 0.2923(3) 0.30938(17) 0.2675(3) 0.0347(6) Uani 1 1 d . . . C2 C 0.3346(4) 0.34261(18) 0.1850(3) 0.0421(8) Uani 1 1 d . . . H2 H 0.4045 0.3281 0.1679 0.051 Uiso 1 1 calc R . . C3 C 0.2541(4) 0.4010(2) 0.1332(3) 0.0539(10) Uani 1 1 d . . . H3 H 0.2615 0.4314 0.0766 0.065 Uiso 1 1 calc R . . C4 C 0.1592(4) 0.4049(2) 0.1835(4) 0.0538(10) Uani 1 1 d . . . H4 H 0.0930 0.4382 0.1650 0.065 Uiso 1 1 calc R . . C5 C 0.1841(4) 0.34917(19) 0.2668(4) 0.0468(9) Uani 1 1 d . . . H5 H 0.1374 0.3400 0.3133 0.056 Uiso 1 1 calc R . . C6 C 0.4713(4) 0.4251(2) 0.4808(3) 0.0552(10) Uani 1 1 d . . . H6 H 0.5022 0.3888 0.5361 0.066 Uiso 1 1 calc R . . C7 C 0.5241(4) 0.4473(2) 0.4015(4) 0.0560(10) Uani 1 1 d . . . H7 H 0.5970 0.4284 0.3940 0.067 Uiso 1 1 calc R . . C8 C 0.4482(5) 0.5033(2) 0.3343(4) 0.0616(11) Uani 1 1 d . . . H8 H 0.4628 0.5279 0.2750 0.074 Uiso 1 1 calc R . . C9 C 0.3478(4) 0.5161(2) 0.3707(4) 0.0580(10) Uani 1 1 d . . . H9 H 0.2835 0.5503 0.3401 0.070 Uiso 1 1 calc R . . C10 C 0.3608(4) 0.4684(2) 0.4617(4) 0.0584(10) Uani 1 1 d . . . H10 H 0.3067 0.4654 0.5028 0.070 Uiso 1 1 calc R . . C11 C 0.2591(3) 0.17941(17) 0.2588(3) 0.0352(7) Uani 1 1 d . . . C12 C 0.1845(3) 0.1803(2) 0.1341(3) 0.0463(8) Uani 1 1 d . . . H12 H 0.1697 0.2197 0.0849 0.056 Uiso 1 1 calc R . . C13 C 0.1367(4) 0.1102(3) 0.0986(4) 0.0591(12) Uani 1 1 d . . . H13 H 0.0838 0.0965 0.0224 0.071 Uiso 1 1 calc R . . C14 C 0.1822(4) 0.0657(2) 0.1966(5) 0.0610(12) Uani 1 1 d . . . H14 H 0.1669 0.0172 0.1970 0.073 Uiso 1 1 calc R . . C15 C 0.2567(3) 0.10809(19) 0.2968(4) 0.0487(9) Uani 1 1 d . . . H15 H 0.2969 0.0917 0.3739 0.058 Uiso 1 1 calc R . . C16 C -0.0091(4) 0.2059(2) 0.3125(4) 0.0550(10) Uani 1 1 d . . . H16 H 0.0318 0.2417 0.3661 0.066 Uiso 1 1 calc R . . C17 C -0.0766(4) 0.2139(2) 0.1903(4) 0.0560(10) Uani 1 1 d . . . H17 H -0.0888 0.2563 0.1485 0.067 Uiso 1 1 calc R . . C18 C -0.1226(4) 0.1469(2) 0.1416(4) 0.0554(10) Uani 1 1 d . . . H18 H -0.1706 0.1376 0.0622 0.066 Uiso 1 1 calc R . . C19 C -0.0846(4) 0.0965(2) 0.2320(4) 0.0520(9) Uani 1 1 d . . . H19 H -0.1020 0.0481 0.2235 0.062 Uiso 1 1 calc R . . C20 C -0.0149(4) 0.1326(2) 0.3389(4) 0.0542(10) Uani 1 1 d . . . H20 H 0.0209 0.1120 0.4134 0.065 Uiso 1 1 calc R . . C21 C 0.4809(3) 0.22824(16) 0.3368(3) 0.0335(6) Uani 1 1 d . . . C22 C 0.5139(3) 0.1883(2) 0.2552(3) 0.0449(8) Uani 1 1 d . . . H22 H 0.4582 0.1594 0.1958 0.054 Uiso 1 1 calc R . . C23 C 0.6460(4) 0.1997(2) 0.2793(4) 0.0529(10) Uani 1 1 d . . . H23 H 0.6923 0.1798 0.2386 0.063 Uiso 1 1 calc R . . C24 C 0.6951(3) 0.2465(2) 0.3756(4) 0.0496(9) Uani 1 1 d . . . H24 H 0.7796 0.2631 0.4094 0.060 Uiso 1 1 calc R . . C25 C 0.5940(3) 0.26413(17) 0.4121(3) 0.0415(8) Uani 1 1 d . . . H25 H 0.6004 0.2940 0.4745 0.050 Uiso 1 1 calc R . . C26 C 0.5746(5) 0.0953(2) 0.5350(4) 0.0622(12) Uani 1 1 d . . . H26 H 0.4996 0.0997 0.5494 0.075 Uiso 1 1 calc R . . C27 C 0.5899(5) 0.0537(2) 0.4470(5) 0.0690(13) Uani 1 1 d . . . H27 H 0.5272 0.0254 0.3923 0.083 Uiso 1 1 calc R . . C28 C 0.7188(5) 0.0630(2) 0.4568(5) 0.0729(14) Uani 1 1 d . . . H28 H 0.7553 0.0414 0.4090 0.087 Uiso 1 1 calc R . . C29 C 0.7819(4) 0.1092(2) 0.5489(5) 0.0675(12) Uani 1 1 d . . . H29 H 0.8673 0.1242 0.5738 0.081 Uiso 1 1 calc R . . C30 C 0.6927(5) 0.1293(2) 0.5976(4) 0.0623(12) Uani 1 1 d . . . H30 H 0.7092 0.1601 0.6610 0.075 Uiso 1 1 calc R . . C31 C 0.3433(3) 0.23959(15) 0.3304(3) 0.0309(6) Uani 1 1 d . . . Fe1 Fe 0.34002(5) 0.41458(2) 0.31115(4) 0.03402(11) Uani 1 1 d . . . Fe2 Fe 0.62510(4) 0.15721(2) 0.42347(4) 0.03776(13) Uani 1 1 d . . . Fe3 Fe 0.07330(4) 0.14584(2) 0.22255(4) 0.03588(12) Uani 1 1 d . . . O1 O 0.3407(3) 0.24006(14) 0.4453(2) 0.0444(6) Uani 1 1 d . . . H1 H 0.3738 0.2768 0.4795 0.067 Uiso 1 1 calc R . . 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 0.0322(15) 0.0374(16) 0.0330(15) -0.0082(13) 0.0112(12) -0.0034(12) C2 0.050(2) 0.0451(19) 0.0329(16) -0.0047(14) 0.0175(15) 0.0020(15) C3 0.067(3) 0.050(2) 0.0324(17) 0.0027(16) 0.0070(17) 0.0009(19) C4 0.0392(19) 0.045(2) 0.062(2) 0.0001(18) 0.0037(17) 0.0075(16) C5 0.0336(18) 0.0390(18) 0.069(2) -0.0072(17) 0.0218(17) -0.0026(14) C6 0.069(3) 0.048(2) 0.0367(18) -0.0053(16) 0.0073(18) -0.0111(19) C7 0.041(2) 0.059(2) 0.065(3) -0.011(2) 0.0172(19) -0.0164(18) C8 0.072(3) 0.052(2) 0.064(2) -0.003(2) 0.030(2) -0.027(2) C9 0.063(3) 0.0382(19) 0.069(3) -0.0076(18) 0.021(2) -0.0057(17) C10 0.069(3) 0.060(2) 0.055(2) -0.023(2) 0.034(2) -0.014(2) C11 0.0302(15) 0.0393(16) 0.0396(17) -0.0043(14) 0.0174(13) 0.0001(13) C12 0.0406(18) 0.063(2) 0.0363(17) -0.0106(17) 0.0156(14) -0.0109(16) C13 0.048(2) 0.074(3) 0.059(3) -0.033(2) 0.024(2) -0.016(2) C14 0.0363(19) 0.048(2) 0.102(4) -0.029(2) 0.030(2) -0.0081(16) C15 0.0294(16) 0.0386(18) 0.075(3) -0.0012(18) 0.0171(17) 0.0000(14) C16 0.043(2) 0.062(2) 0.071(3) -0.012(2) 0.034(2) -0.0020(18) C17 0.041(2) 0.059(3) 0.073(3) 0.013(2) 0.027(2) 0.0145(18) C18 0.0280(17) 0.069(3) 0.060(2) 0.002(2) 0.0074(17) 0.0025(17) C19 0.0371(19) 0.054(2) 0.067(2) -0.0026(19) 0.0226(18) -0.0074(16) C20 0.042(2) 0.074(3) 0.049(2) 0.0107(19) 0.0205(17) -0.0031(18) C21 0.0345(16) 0.0329(16) 0.0298(14) -0.0004(12) 0.0086(12) -0.0005(12) C22 0.0338(17) 0.063(2) 0.0385(17) -0.0024(16) 0.0144(14) 0.0040(16) C23 0.040(2) 0.073(3) 0.052(2) 0.005(2) 0.0245(18) 0.0056(19) C24 0.0313(17) 0.054(2) 0.060(2) 0.0105(18) 0.0144(15) -0.0020(15) C25 0.0354(17) 0.0333(16) 0.050(2) 0.0017(14) 0.0100(15) 0.0003(13) C26 0.062(3) 0.054(2) 0.068(3) 0.019(2) 0.023(2) 0.004(2) C27 0.075(3) 0.035(2) 0.078(3) 0.006(2) 0.010(2) -0.007(2) C28 0.081(4) 0.045(2) 0.098(4) 0.008(2) 0.040(3) 0.024(2) C29 0.046(2) 0.055(3) 0.084(3) 0.012(2) 0.006(2) 0.0138(19) C30 0.072(3) 0.055(3) 0.045(2) 0.0073(19) 0.007(2) 0.011(2) C31 0.0298(13) 0.0369(15) 0.0279(14) -0.0035(13) 0.0133(11) -0.0021(14) Fe1 0.0347(2) 0.0346(2) 0.0352(2) -0.0013(2) 0.01631(18) -0.0033(2) Fe2 0.0338(3) 0.0341(2) 0.0414(3) -0.0029(2) 0.0103(2) 0.00344(19) Fe3 0.0267(2) 0.0373(2) 0.0411(2) -0.0019(2) 0.01045(18) -0.00213(19) O1 0.0532(15) 0.0512(14) 0.0322(11) -0.0054(10) 0.0202(10) -0.0091(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 1.421(5) . ? C1 C5 1.425(5) . ? C1 C31 1.518(4) . ? C2 C3 1.407(5) . ? C2 H2 0.9300 . ? C3 C4 1.427(7) . ? C3 H3 0.9300 . ? C4 C5 1.415(6) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.388(6) . ? C6 C10 1.427(6) . ? C6 H6 0.9300 . ? C7 C8 1.405(7) . ? C7 H7 0.9300 . ? C8 C9 1.387(6) . ? C8 H8 0.9300 . ? C9 C10 1.397(6) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C15 1.424(5) . ? C11 C12 1.433(5) . ? C11 C31 1.518(4) . ? C12 C13 1.426(6) . ? C12 H12 0.9300 . ? C13 C14 1.390(7) . ? C13 H13 0.9300 . ? C14 C15 1.432(6) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.404(6) . ? C16 C20 1.423(6) . ? C16 H16 0.9300 . ? C17 C18 1.404(6) . ? C17 H17 0.9300 . ? C18 C19 1.394(6) . ? C18 H18 0.9300 . ? C19 C20 1.415(6) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.414(5) . ? C21 C25 1.419(5) . ? C21 C31 1.531(5) . ? C22 C23 1.412(5) . ? C22 H22 0.9300 . ? C23 C24 1.404(6) . ? C23 H23 0.9300 . ? C24 C25 1.414(5) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.398(7) . ? C26 C30 1.403(7) . ? C26 H26 0.9300 . ? C27 C28 1.417(7) . ? C27 H27 0.9300 . ? C28 C29 1.385(7) . ? C28 H28 0.9300 . ? C29 C30 1.404(7) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 O1 1.424(4) . ? O1 H1 0.8200 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C5 106.6(3) . . ? C2 C1 C31 125.3(3) . . ? C5 C1 C31 127.6(3) . . ? C3 C2 C1 109.4(3) . . ? C3 C2 H2 125.3 . . ? C1 C2 H2 125.3 . . ? C2 C3 C4 107.5(4) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? C5 C4 C3 107.7(3) . . ? C5 C4 H4 126.2 . . ? C3 C4 H4 126.2 . . ? C4 C5 C1 108.8(4) . . ? C4 C5 H5 125.6 . . ? C1 C5 H5 125.6 . . ? C7 C6 C10 107.1(4) . . ? C7 C6 H6 126.4 . . ? C10 C6 H6 126.4 . . ? C6 C7 C8 108.1(4) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? C9 C8 C7 109.0(4) . . ? C9 C8 H8 125.5 . . ? C7 C8 H8 125.5 . . ? C8 C9 C10 107.5(4) . . ? C8 C9 H9 126.2 . . ? C10 C9 H9 126.2 . . ? C9 C10 C6 108.2(4) . . ? C9 C10 H10 125.9 . . ? C6 C10 H10 125.9 . . ? C15 C11 C12 106.5(3) . . ? C15 C11 C31 126.8(3) . . ? C12 C11 C31 125.9(3) . . ? C13 C12 C11 108.2(4) . . ? C13 C12 H12 125.9 . . ? C11 C12 H12 125.9 . . ? C14 C13 C12 108.8(4) . . ? C14 C13 H13 125.6 . . ? C12 C13 H13 125.6 . . ? C13 C14 C15 107.8(4) . . ? C13 C14 H14 126.1 . . ? C15 C14 H14 126.1 . . ? C11 C15 C14 108.7(4) . . ? C11 C15 H15 125.6 . . ? C14 C15 H15 125.6 . . ? C17 C16 C20 107.1(4) . . ? C17 C16 H16 126.4 . . ? C20 C16 H16 126.4 . . ? C16 C17 C18 108.4(4) . . ? C16 C17 H17 125.8 . . ? C18 C17 H17 125.8 . . ? C19 C18 C17 108.8(4) . . ? C19 C18 H18 125.6 . . ? C17 C18 H18 125.6 . . ? C18 C19 C20 107.6(4) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? C19 C20 C16 108.1(4) . . ? C19 C20 H20 126.0 . . ? C16 C20 H20 126.0 . . ? C22 C21 C25 107.5(3) . . ? C22 C21 C31 125.1(3) . . ? C25 C21 C31 126.7(3) . . ? C23 C22 C21 108.3(3) . . ? C23 C22 H22 125.9 . . ? C21 C22 H22 125.9 . . ? C24 C23 C22 108.1(3) . . ? C24 C23 H23 126.0 . . ? C22 C23 H23 126.0 . . ? C23 C24 C25 108.2(3) . . ? C23 C24 H24 125.9 . . ? C25 C24 H24 125.9 . . ? C24 C25 C21 107.9(3) . . ? C24 C25 H25 126.0 . . ? C21 C25 H25 126.0 . . ? C27 C26 C30 107.8(5) . . ? C27 C26 H26 126.1 . . ? C30 C26 H26 126.1 . . ? C26 C27 C28 107.1(4) . . ? C26 C27 H27 126.5 . . ? C28 C27 H27 126.5 . . ? C29 C28 C27 109.2(5) . . ? C29 C28 H28 125.4 . . ? C27 C28 H28 125.4 . . ? C28 C29 C30 107.1(4) . . ? C28 C29 H29 126.5 . . ? C30 C29 H29 126.5 . . ? C26 C30 C29 108.9(4) . . ? C26 C30 H30 125.6 . . ? C29 C30 H30 125.6 . . ? O1 C31 C11 109.4(3) . . ? O1 C31 C1 110.5(3) . . ? C11 C31 C1 108.8(3) . . ? O1 C31 C21 111.0(3) . . ? C11 C31 C21 108.4(2) . . ? C1 C31 C21 108.7(3) . . ? C31 O1 H1 109.5 . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.482 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.066