#------------------------------------------------------------------------------ #$Date: 2025-08-04 08:03:09 +0100 (Mon, 04 Aug 2025) $ #$Revision: 301442 $ #$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051304.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_7051304 _journal_issue 7 _journal_name_full 'New Journal of Chemistry' _journal_page_first 547 _journal_page_last 553 _journal_paper_doi 10.1039/b002061n _journal_volume 24 _journal_year 2000 _chemical_formula_sum 'C34 H38 Fe2 N4 O8' _chemical_formula_weight 742.38 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 107.96(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.91(1) _cell_length_b 10.623(5) _cell_length_c 13.516(9) _cell_measurement_temperature 173(2) _cell_volume 1626.7(19) _diffrn_ambient_temperature 173(2) _exptl_crystal_density_diffrn 1.516 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7051304 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.25531(4) 0.08921(5) 0.87155(4) 0.03069(18) Uani 1 1 d . . . C1 C 0.12886(15) 0.0136(2) 0.9278(2) 0.0347(9) Uani 1 1 d G . . H1 H 0.0481 0.0291 0.9040 0.042 Uiso 1 1 calc R . . C2 C 0.1889(2) -0.0841(2) 0.89308(19) 0.0406(9) Uani 1 1 d G . . H2 H 0.1544 -0.1437 0.8425 0.049 Uiso 1 1 calc R . . C3 C 0.3109(2) -0.0747(2) 0.9492(2) 0.0381(9) Uani 1 1 d G . . H3 H 0.3704 -0.1271 0.9417 0.046 Uiso 1 1 calc R . . C4 C 0.32625(16) 0.0288(2) 1.01857(19) 0.0338(9) Uani 1 1 d G . . H4 H 0.3975 0.0560 1.0646 0.041 Uiso 1 1 calc R . . C5 C 0.2137(2) 0.0833(2) 1.00540(19) 0.0283(7) Uani 1 1 d G . . C6 C 0.1870(3) 0.1987(3) 1.0566(3) 0.0316(8) Uani 1 1 d . . . O1 O 0.0844(2) 0.2157(3) 1.0561(2) 0.0440(7) Uani 1 1 d . . . O2 O 0.2707(2) 0.2719(2) 1.0986(2) 0.0411(7) Uani 1 1 d . . . C7 C 0.2322(2) 0.1179(2) 0.71750(19) 0.0449(10) Uani 1 1 d G . . H7 H 0.1934 0.0648 0.6630 0.054 Uiso 1 1 calc R . . C8 C 0.3543(2) 0.1144(3) 0.7742(2) 0.0511(12) Uani 1 1 d G . . H8 H 0.4095 0.0587 0.7633 0.061 Uiso 1 1 calc R . . C9 C 0.37730(17) 0.2110(3) 0.8504(2) 0.0510(12) Uani 1 1 d G . . H9 H 0.4502 0.2297 0.8982 0.061 Uiso 1 1 calc R . . C10 C 0.2694(2) 0.2742(2) 0.8409(2) 0.0396(10) Uani 1 1 d G . . H10 H 0.2593 0.3415 0.8813 0.048 Uiso 1 1 calc R . . C11 C 0.17971(16) 0.2167(2) 0.7587(2) 0.0337(9) Uani 1 1 d G . . C12 C 0.0561(3) 0.2564(3) 0.7262(3) 0.0341(9) Uani 1 1 d . . . O3 O -0.0078(2) 0.1952(3) 0.6436(2) 0.0494(7) Uani 1 1 d . . . H300 H -0.0836 0.2329 0.6388 0.050 Uiso 1 1 d . . . O4 O 0.0182(2) 0.3380(3) 0.7686(2) 0.0472(7) Uani 1 1 d . . . C13 C 0.0507(3) 0.5186(4) 0.9798(3) 0.0336(9) Uani 1 1 d . . . H13 H 0.021(3) 0.571(4) 0.925(3) 0.035(11) Uiso 1 1 d . . . H14 H 0.080(3) 0.444(4) 0.957(3) 0.039(11) Uiso 1 1 d . . . C14 C 0.1431(3) 0.5876(4) 1.0598(3) 0.0323(8) Uani 1 1 d . . . N1 N 0.1309(3) 0.7089(3) 1.0699(3) 0.0317(7) Uani 1 1 d . . . H15 H 0.069(3) 0.739(4) 1.035(3) 0.035(12) Uiso 1 1 d . . . N2 N 0.2318(3) 0.5254(3) 1.1206(3) 0.0401(8) Uani 1 1 d . . . H16 H 0.233(3) 0.445(4) 1.110(3) 0.033(11) Uiso 1 1 d . . . C15 C 0.3229(4) 0.5841(4) 1.2045(4) 0.0524(11) Uani 1 1 d . . . H17 H 0.309(4) 0.576(4) 1.271(4) 0.057(14) Uiso 1 1 d . . . H18 H 0.402(4) 0.543(5) 1.214(4) 0.075(15) Uiso 1 1 d . . . C16 C 0.3319(4) 0.7219(4) 1.1807(4) 0.0457(11) Uani 1 1 d . . . H19 H 0.385(4) 0.758(4) 1.245(4) 0.058(13) Uiso 1 1 d . . . H20 H 0.361(3) 0.734(4) 1.131(3) 0.042(12) Uiso 1 1 d . . . C17 C 0.2121(4) 0.7811(4) 1.1516(3) 0.0377(9) Uani 1 1 d . . . H21 H 0.182(3) 0.779(4) 1.210(3) 0.042(11) Uiso 1 1 d . . . H22 H 0.213(3) 0.863(4) 1.127(3) 0.047(12) 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 0.0325(3) 0.0284(3) 0.0324(3) 0.0054(3) 0.0118(2) 0.0022(2) C1 0.036(2) 0.033(2) 0.035(2) 0.0039(18) 0.0116(18) -0.0070(17) C2 0.060(3) 0.0279(19) 0.037(2) -0.0072(19) 0.020(2) -0.0061(19) C3 0.049(2) 0.030(2) 0.037(2) 0.0049(18) 0.0152(19) 0.0091(18) C4 0.037(2) 0.030(2) 0.032(2) 0.0057(17) 0.0073(18) 0.0076(17) C5 0.0323(18) 0.0245(17) 0.0277(19) 0.0018(16) 0.0084(16) 0.0009(16) C6 0.035(2) 0.031(2) 0.026(2) 0.0056(17) 0.0050(18) 0.0055(17) O1 0.0342(15) 0.0517(17) 0.0451(17) -0.0008(14) 0.0109(13) 0.0144(13) O2 0.0357(14) 0.0347(15) 0.0450(17) -0.0089(13) 0.0007(13) 0.0037(12) C7 0.058(3) 0.049(3) 0.035(2) 0.011(2) 0.025(2) 0.011(2) C8 0.050(3) 0.060(3) 0.056(3) 0.024(2) 0.034(2) 0.020(2) C9 0.032(2) 0.060(3) 0.061(3) 0.026(3) 0.015(2) -0.003(2) C10 0.040(2) 0.034(2) 0.046(3) 0.0128(19) 0.015(2) -0.0038(18) C11 0.038(2) 0.030(2) 0.034(2) 0.0097(17) 0.0137(18) 0.0029(17) C12 0.037(2) 0.030(2) 0.036(2) 0.0021(18) 0.0133(19) -0.0015(17) O3 0.0412(16) 0.0505(17) 0.0499(19) -0.0100(15) 0.0043(15) 0.0064(13) O4 0.0420(16) 0.0440(17) 0.056(2) -0.0081(15) 0.0160(15) 0.0059(13) C13 0.037(2) 0.031(2) 0.031(2) -0.0033(19) 0.0062(19) -0.0011(17) C14 0.0328(19) 0.0313(19) 0.035(2) -0.0069(19) 0.0141(17) -0.0059(18) N1 0.0288(18) 0.0280(17) 0.038(2) 0.0000(15) 0.0090(16) 0.0004(14) N2 0.042(2) 0.0262(18) 0.043(2) -0.0061(17) -0.0002(17) 0.0054(16) C15 0.051(3) 0.043(2) 0.047(3) -0.010(2) -0.009(2) 0.000(2) C16 0.040(2) 0.044(3) 0.047(3) -0.004(2) 0.004(2) -0.010(2) C17 0.048(2) 0.027(2) 0.036(2) -0.0036(18) 0.010(2) -0.0093(18) 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 Fe1 C4 2.010(3) . yes Fe1 C5 2.019(3) . yes Fe1 C10 2.026(3) . yes Fe1 C11 2.030(3) . yes Fe1 C9 2.031(3) . yes Fe1 C7 2.037(3) . yes Fe1 C3 2.035(3) . yes Fe1 C8 2.037(3) . yes Fe1 C1 2.049(3) . yes Fe1 C2 2.059(3) . yes C1 C2 1.4200 . yes C1 C5 1.4200 . yes C1 H1 0.9300 . yes C2 C3 1.4200 . yes C2 H2 0.9300 . yes C3 C4 1.4200 . yes C3 H3 0.9300 . yes C4 C5 1.4200 . yes C4 H4 0.9300 . yes C5 C6 1.489(4) . yes C6 O1 1.234(4) . yes C6 O2 1.254(4) . yes C7 C8 1.4200 . yes C7 C11 1.4200 . yes C7 H7 0.9300 . yes C8 C9 1.4200 . yes C8 H8 0.9300 . yes C9 C10 1.4200 . yes C9 H9 0.9300 . yes C10 C11 1.4200 . yes C10 H10 0.9300 . yes C11 C12 1.463(4) . yes C12 O4 1.201(4) . yes C12 O3 1.313(5) . yes O3 H300 0.9708 . yes C13 C14 1.478(5) . yes C13 C13 1.524(7) 3_567 yes C13 H13 0.90(4) . yes C13 H14 0.95(4) . yes C14 N2 1.301(5) . yes C14 N1 1.309(5) . yes N1 C17 1.444(5) . yes N1 H15 0.81(4) . yes N2 C15 1.447(5) . yes N2 H16 0.86(4) . yes C15 C16 1.509(6) . yes C15 H17 0.97(5) . yes C15 H18 1.02(5) . yes C16 C17 1.497(6) . yes C16 H19 0.98(5) . yes C16 H20 0.85(4) . yes C17 H21 0.97(4) . yes C17 H22 0.93(4) . yes