data_11674sadabs _publ_requested_journal 'test 11674' _publ_section_title ; ? Title ; loop_ _publ_author_name _publ_author_address 'Lin Huang' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Alois F\"urstner' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'J\"org Rust' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Christian W. Lehmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_block_code HUM-HA-474-01 _audit_creation_date 2018-06-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; Title ; _chemical_formula_moiety 'C18 H14 Fe O7' _chemical_formula_sum 'C18 H14 Fe O7' _chemical_formula_weight 398.14 _chemical_absolute_configuration rmad _chemical_properties_physical 'Air- and Moisture-sensitive' _chemical_melting_point ? 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.9433(3) _cell_length_b 11.2978(11) _cell_length_c 22.534(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1767.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25623 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.89418(6) 0.24955(4) 0.70771(2) 0.01719(10) Uani 1 1 d . . . . . O1 O 0.3779(4) 0.0947(2) 0.69860(12) 0.0258(5) Uani 1 1 d . . . . . O2 O 0.5515(3) 0.2070(2) 0.63853(10) 0.0176(4) Uani 1 1 d . . . . . O3 O 1.2271(4) 0.3794(3) 0.66051(15) 0.0342(7) Uani 1 1 d . . . . . O4 O 1.0928(5) 0.2113(3) 0.82116(13) 0.0422(7) Uani 1 1 d . . . . . O5 O 0.9426(4) 0.0098(2) 0.66086(14) 0.0304(6) Uani 1 1 d . . . . . O6 O 0.5824(3) 0.4701(2) 0.55508(11) 0.0194(5) Uani 1 1 d . . . . . O7 O 0.2845(4) 0.4575(2) 0.51548(14) 0.0285(6) Uani 1 1 d . . . . . C1 C 0.5051(5) 0.1671(3) 0.69323(15) 0.0192(6) Uani 1 1 d . . . . . C2 C 0.6163(5) 0.2199(3) 0.74156(15) 0.0196(6) Uani 1 1 d . . . . . H2 H 0.604340 0.184338 0.782024 0.024 Uiso 1 1 calc R . . . . C3 C 0.6607(5) 0.3438(3) 0.73727(16) 0.0202(7) Uani 1 1 d . . . . . H3 H 0.665802 0.397404 0.772542 0.024 Uiso 1 1 calc R . . . . C4 C 0.7092(5) 0.3808(3) 0.67991(15) 0.0179(6) Uani 1 1 d . . . . . H4 H 0.752870 0.463052 0.670611 0.021 Uiso 1 1 calc R . . . . C5 C 0.7106(5) 0.2873(3) 0.63721(15) 0.0163(6) Uani 1 1 d . . . . . C6 C 0.7784(5) 0.3019(3) 0.57484(15) 0.0180(6) Uani 1 1 d . . . . . H6A H 0.820535 0.223948 0.559569 0.022 Uiso 1 1 calc R . . . . H6B H 0.891751 0.355078 0.574661 0.022 Uiso 1 1 calc R . . . . C7 C 0.6267(5) 0.3521(3) 0.53315(15) 0.0176(6) Uani 1 1 d . . . . . H7 H 0.508409 0.301706 0.534456 0.021 Uiso 1 1 calc R . . . . C8 C 0.6995(5) 0.3605(3) 0.47017(15) 0.0214(6) Uani 1 1 d . . . . . H8A H 0.606343 0.404450 0.446017 0.032 Uiso 1 1 calc GR . . . . H8B H 0.715713 0.280748 0.453858 0.032 Uiso 1 1 calc GR . . . . H8C H 0.823540 0.401864 0.469748 0.032 Uiso 1 1 calc GR . . . . C9 C 1.1006(5) 0.3266(3) 0.67867(17) 0.0244(7) Uani 1 1 d . . . . . C10 C 1.0138(5) 0.2295(3) 0.77786(16) 0.0259(8) Uani 1 1 d . . . . . C11 C 0.9308(5) 0.1029(3) 0.67924(16) 0.0215(7) Uani 1 1 d . . . . . C12 C 0.4063(5) 0.5131(3) 0.54133(15) 0.0200(6) Uani 1 1 d . . . . . C13 C 0.3829(6) 0.6370(3) 0.56235(14) 0.0213(6) Uani 1 1 d . . . . . C14 C 0.2052(6) 0.6915(3) 0.55462(17) 0.0274(8) Uani 1 1 d . . . . . H14 H 0.102020 0.649727 0.536530 0.033 Uiso 1 1 calc R . . . . C15 C 0.1795(7) 0.8075(4) 0.57356(18) 0.0312(9) Uani 1 1 d . . . . . H15 H 0.058424 0.845230 0.568361 0.037 Uiso 1 1 calc R . . . . C16 C 0.3290(7) 0.8679(3) 0.59979(17) 0.0309(9) Uani 1 1 d . . . . . H16 H 0.309629 0.946715 0.613145 0.037 Uiso 1 1 calc R . . . . C17 C 0.5079(7) 0.8148(3) 0.60697(17) 0.0284(8) Uani 1 1 d . . . . . H17 H 0.611176 0.857463 0.624521 0.034 Uiso 1 1 calc R . . . . C18 C 0.5344(6) 0.6990(3) 0.58828(16) 0.0241(7) Uani 1 1 d . . . . . H18 H 0.656156 0.661868 0.593179 0.029 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 Fe1 0.01743(18) 0.01553(18) 0.01860(19) -0.0016(2) -0.00237(16) 0.0032(2) O1 0.0227(12) 0.0208(11) 0.0337(15) 0.0025(10) 0.0035(11) -0.0035(10) O2 0.0177(10) 0.0154(10) 0.0196(11) -0.0012(8) -0.0004(8) -0.0011(8) O3 0.0207(13) 0.0306(15) 0.0515(19) 0.0075(13) -0.0010(12) -0.0012(11) O4 0.0411(17) 0.0559(19) 0.0297(15) -0.0020(13) -0.0130(13) 0.0126(15) O5 0.0305(14) 0.0202(12) 0.0404(16) -0.0056(11) 0.0028(11) 0.0050(10) O6 0.0216(11) 0.0138(10) 0.0227(12) -0.0029(8) -0.0048(9) 0.0034(9) O7 0.0237(12) 0.0216(13) 0.0402(16) -0.0072(11) -0.0102(12) 0.0056(10) C1 0.0182(14) 0.0155(14) 0.0238(17) -0.0004(11) 0.0015(11) 0.0044(12) C2 0.0225(15) 0.0169(14) 0.0194(14) -0.0002(10) 0.0020(12) 0.0041(12) C3 0.0192(15) 0.0184(15) 0.0229(17) -0.0056(12) -0.0006(12) 0.0058(12) C4 0.0171(14) 0.0130(13) 0.0236(16) -0.0043(11) -0.0018(12) 0.0035(11) C5 0.0154(13) 0.0138(12) 0.0197(15) 0.0004(11) 0.0002(11) 0.0008(11) C6 0.0161(14) 0.0164(14) 0.0215(15) 0.0010(12) -0.0006(11) 0.0017(12) C7 0.0185(15) 0.0138(13) 0.0206(15) -0.0009(11) -0.0017(12) 0.0016(12) C8 0.0226(16) 0.0216(15) 0.0200(16) 0.0007(12) -0.0012(13) 0.0012(13) C9 0.0214(15) 0.0222(15) 0.0295(18) -0.0016(13) -0.0056(15) 0.0054(14) C10 0.0276(16) 0.0250(19) 0.0251(17) -0.0019(12) -0.0042(13) 0.0064(14) C11 0.0213(16) 0.0194(15) 0.0239(16) -0.0020(12) 0.0005(13) 0.0042(12) C12 0.0233(15) 0.0177(14) 0.0190(15) -0.0006(11) -0.0026(13) 0.0042(13) C13 0.0291(17) 0.0178(14) 0.0170(15) -0.0007(11) -0.0016(13) 0.0048(14) C14 0.033(2) 0.0249(18) 0.0243(18) -0.0021(14) -0.0041(15) 0.0128(16) C15 0.043(2) 0.0266(19) 0.0245(19) -0.0002(15) -0.0025(16) 0.0179(17) C16 0.053(2) 0.0188(16) 0.0211(18) -0.0013(13) -0.0002(16) 0.0121(16) C17 0.045(2) 0.0205(17) 0.0201(18) -0.0034(13) -0.0054(16) 0.0035(16) C18 0.0320(19) 0.0184(15) 0.0221(18) -0.0019(13) -0.0030(14) 0.0037(14) _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. ; _olex2_submission_special_instructions 'No special instructions were received' _exptl_special_details ; Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75 ; _shelx_SHELXL_version_number 2016/6