data_2014597 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m13 _journal_page_last m15 _publ_section_title ; \m-Oxo-bis{[(6-hydroxymethyl-2-pyridylmethyl)bis(2-pyridylmethyl)amine -\k^5^N,N',N'',N''',O]iron(III)} tetrakis(perchlorate) ; loop_ _publ_author_name 'Yun-Ling, Gao' 'Xiao-Jun, Peng' 'Shi-Guo, Sun' 'Chang-Neng, Chen ' 'Li-Cheng, Sun' _chemical_formula_moiety 'C38 H40 Fe2 N8 O3 4+, 4Cl O4 -' _chemical_formula_sum 'C38 H40 Cl4 Fe2 N8 O19' _chemical_formula_iupac '[Fe2 O (C19 H20 N4 O)2] (Cl O4)4' _chemical_formula_weight 1166.28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.0733(9) _cell_length_b 9.9223(3) _cell_length_c 20.5055(8) _cell_angle_alpha 90.00 _cell_angle_beta 111.220(2) _cell_angle_gamma 90.00 _cell_volume 4565.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.697 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Fe1 0.29296(4) 0.79664(9) 0.08823(5) 0.0304(3) Uani d . 1 . . Fe O1 0.3169(2) 0.6180(5) 0.1415(3) 0.0451(12) Uani d D 1 . . O O2 0.2500 0.7500 0.0000 0.0445(17) Uani d S 1 . . O O3 0.4608(4) 0.3527(12) 0.0495(4) 0.144(4) Uani d . 1 . . O O4 0.4874(4) 0.4481(9) 0.1561(5) 0.119(3) Uani d . 1 . . O O5 0.4691(4) 0.2171(8) 0.1403(5) 0.130(3) Uani d . 1 . . O O6 0.3914(3) 0.3699(7) 0.1005(5) 0.102(3) Uani d . 1 . . O O7 0.1601(3) 0.3947(9) 0.1270(4) 0.108(3) Uani d . 1 . . O O8 0.2578(3) 0.3888(5) 0.1329(3) 0.0619(15) Uani d . 1 . . O O9 0.2360(3) 0.4851(6) 0.2249(3) 0.0765(19) Uani d . 1 . . O O10 0.2281(3) 0.2526(6) 0.2063(3) 0.0686(17) Uani d . 1 . . O N1 0.2182(2) 0.8654(6) 0.1099(3) 0.0360(13) Uani d . 1 . . N N2 0.2995(2) 1.0166(5) 0.0817(3) 0.0330(12) Uani d . 1 . . N N3 0.3697(2) 0.8181(6) 0.0602(3) 0.0377(13) Uani d . 1 . . N N4 0.3547(2) 0.8471(6) 0.1896(3) 0.0366(13) Uani d . 1 . . N C1 0.1858(3) 0.7920(8) 0.1383(4) 0.0444(17) Uani d . 1 . . C H1 0.1989 0.7062 0.1551 0.053 Uiso calc R 1 . . H C2 0.1338(3) 0.8394(9) 0.1435(4) 0.057(2) Uani d . 1 . . C H2 0.1122 0.7870 0.1636 0.068 Uiso calc R 1 . . H C3 0.1144(3) 0.9659(10) 0.1180(4) 0.062(2) Uani d . 1 . . C H3 0.0789 0.9989 0.1199 0.074 Uiso calc R 1 . . H C4 0.1473(3) 1.0440(8) 0.0899(4) 0.051(2) Uani d . 1 . . C H4 0.1350 1.1307 0.0739 0.062 Uiso calc R 1 . . H C5 0.1996(3) 0.9903(7) 0.0859(3) 0.0402(16) Uani d . 1 . . C C6 0.2364(3) 1.0635(7) 0.0511(4) 0.0420(16) Uani d . 1 . . C H6A 0.2206 1.0458 0.0012 0.050 Uiso calc R 1 . . H H6B 0.2346 1.1598 0.0581 0.050 Uiso calc R 1 . . H C7 0.3320(3) 1.0455(7) 0.0336(4) 0.0440(17) Uani d . 1 . . C H7A 0.3528 1.1308 0.0467 0.053 Uiso calc R 1 . . H H7B 0.3034 1.0544 -0.0137 0.053 Uiso calc R 1 . . H C8 0.3762(3) 0.9382(7) 0.0349(3) 0.0394(16) Uani d . 1 . . C C9 0.4190(3) 0.9582(8) 0.0047(4) 0.0502(19) Uani d . 1 . . C H9 0.4233 1.0419 -0.0133 0.060 Uiso calc R 1 . . H C10 0.4547(3) 0.8514(9) 0.0020(5) 0.060(2) Uani d . 1 . . C H10 0.4831 0.8620 -0.0186 0.072 Uiso calc R 1 . . H C11 0.4482(3) 0.7299(8) 0.0297(4) 0.0490(19) Uani d . 1 . . C H11 0.4727 0.6579 0.0289 0.059 Uiso calc R 1 . . H C12 0.4057(3) 0.7147(7) 0.0586(4) 0.0428(16) Uani d . 1 . . C H12 0.4014 0.6319 0.0775 0.051 Uiso calc R 1 . . H C13 0.3296(3) 1.0761(7) 0.1530(3) 0.0401(16) Uani d . 1 . . C H13A 0.3514 1.1562 0.1494 0.048 Uiso calc R 1 . . H H13B 0.2997 1.1027 0.1720 0.048 Uiso calc R 1 . . H C14 0.3716(3) 0.9777(7) 0.2016(3) 0.0344(14) Uani d . 1 . . C C15 0.4222(3) 1.0126(8) 0.2575(4) 0.0476(18) Uani d . 1 . . C H15 0.4340 1.1022 0.2659 0.057 Uiso calc R 1 . . H C16 0.4549(4) 0.9118(9) 0.3004(4) 0.059(2) Uani d . 1 . . C H16 0.4889 0.9337 0.3384 0.071 Uiso calc R 1 . . H C17 0.4379(3) 0.7788(8) 0.2880(4) 0.052(2) Uani d . 1 . . C H17 0.4600 0.7106 0.3170 0.063 Uiso calc R 1 . . H C18 0.3866(3) 0.7498(7) 0.2306(3) 0.0399(16) Uani d . 1 . . C C19 0.3628(3) 0.6109(7) 0.2110(4) 0.0505(19) Uani d . 1 . . C H19A 0.3945 0.5506 0.2108 0.061 Uiso calc R 1 . . H H19B 0.3461 0.5771 0.2444 0.061 Uiso calc R 1 . . H Cl1 0.45259(9) 0.3448(2) 0.11403(12) 0.0582(5) Uani d . 1 . . Cl Cl2 0.21960(9) 0.38082(18) 0.17381(10) 0.0492(5) Uani d . 1 . . Cl H20 0.297(3) 0.546(5) 0.133(4) 0.07(3) Uiso d D 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0316(5) 0.0293(5) 0.0298(5) -0.0013(4) 0.0104(4) -0.0016(4) O1 0.051(3) 0.035(3) 0.047(3) -0.005(2) 0.015(2) 0.003(2) O2 0.034(4) 0.058(4) 0.037(4) -0.005(3) 0.008(3) -0.011(3) O3 0.122(7) 0.235(12) 0.093(6) 0.048(7) 0.062(6) 0.026(7) O4 0.092(5) 0.110(6) 0.157(8) -0.039(5) 0.047(5) -0.045(6) O5 0.112(7) 0.067(5) 0.179(9) 0.026(5) 0.015(6) 0.040(5) O6 0.063(4) 0.077(5) 0.185(8) -0.003(4) 0.069(5) -0.010(5) O7 0.064(4) 0.144(7) 0.094(5) 0.021(5) 0.002(4) 0.024(5) O8 0.087(4) 0.051(3) 0.064(3) -0.016(3) 0.046(3) -0.008(3) O9 0.121(6) 0.045(3) 0.080(4) -0.010(3) 0.056(4) -0.015(3) O10 0.101(5) 0.044(3) 0.069(4) 0.000(3) 0.040(4) 0.012(3) N1 0.033(3) 0.044(3) 0.031(3) -0.004(2) 0.011(2) -0.010(2) N2 0.033(3) 0.030(3) 0.036(3) 0.003(2) 0.012(2) 0.003(2) N3 0.037(3) 0.043(3) 0.035(3) -0.004(3) 0.015(2) -0.001(2) N4 0.034(3) 0.043(3) 0.031(3) -0.001(2) 0.011(2) 0.001(2) C1 0.043(4) 0.051(4) 0.043(4) -0.001(3) 0.019(3) -0.004(3) C2 0.045(4) 0.074(6) 0.057(5) -0.006(4) 0.025(4) -0.004(4) C3 0.036(4) 0.081(7) 0.071(6) -0.006(4) 0.021(4) -0.025(5) C4 0.032(4) 0.049(4) 0.064(5) 0.009(3) 0.006(4) -0.015(4) C5 0.036(4) 0.045(4) 0.032(3) 0.003(3) 0.002(3) -0.007(3) C6 0.038(4) 0.037(4) 0.043(4) 0.006(3) 0.005(3) 0.001(3) C7 0.059(4) 0.030(4) 0.046(4) -0.005(3) 0.022(4) 0.006(3) C8 0.031(3) 0.040(4) 0.042(4) -0.007(3) 0.007(3) 0.001(3) C9 0.040(4) 0.053(5) 0.059(5) -0.013(4) 0.020(4) 0.008(4) C10 0.045(4) 0.073(6) 0.071(6) -0.011(4) 0.033(4) -0.005(5) C11 0.038(4) 0.057(5) 0.057(5) 0.000(3) 0.022(4) -0.013(4) C12 0.039(4) 0.043(4) 0.043(4) 0.002(3) 0.010(3) -0.006(3) C13 0.042(4) 0.036(4) 0.037(4) -0.005(3) 0.009(3) -0.007(3) C14 0.037(4) 0.037(4) 0.030(3) -0.005(3) 0.011(3) -0.005(3) C15 0.043(4) 0.055(5) 0.038(4) -0.009(3) 0.007(3) -0.006(3) C16 0.051(5) 0.075(6) 0.040(4) -0.018(4) 0.003(4) 0.000(4) C17 0.039(4) 0.063(5) 0.045(4) 0.010(4) 0.004(3) 0.012(4) C18 0.041(4) 0.041(4) 0.039(4) 0.000(3) 0.017(3) 0.001(3) C19 0.061(5) 0.046(4) 0.046(4) 0.013(4) 0.020(4) 0.012(3) Cl1 0.0503(11) 0.0496(11) 0.0760(14) 0.0032(9) 0.0245(10) 0.0023(10) Cl2 0.0592(11) 0.0429(10) 0.0476(10) -0.0020(8) 0.0218(9) 0.0027(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 O2 . 1.7896(9) yes Fe1 O1 . 2.052(5) yes Fe1 N1 . 2.117(5) yes Fe1 N4 . 2.132(5) yes Fe1 N3 . 2.134(5) yes Fe1 N2 . 2.196(5) yes O1 C19 . 1.455(9) ? O1 H20 . 0.84(6) ? O2 Fe1 7_565 1.7896(9) ? O3 Cl1 . 1.409(8) ? O4 Cl1 . 1.404(8) ? O5 Cl1 . 1.378(7) ? O6 Cl1 . 1.418(6) ? O7 Cl2 . 1.413(7) ? O8 Cl2 . 1.454(5) ? O9 Cl2 . 1.423(6) ? O10 Cl2 . 1.415(6) ? N1 C1 . 1.346(9) ? N1 C5 . 1.349(9) ? N2 C7 . 1.492(8) ? N2 C6 . 1.492(8) ? N2 C13 . 1.499(8) ? N3 C8 . 1.332(8) ? N3 C12 . 1.351(8) ? N4 C18 . 1.328(8) ? N4 C14 . 1.354(8) ? C1 C2 . 1.376(10) ? C1 H1 . 0.9300 ? C2 C3 . 1.374(12) ? C2 H2 . 0.9300 ? C3 C4 . 1.374(11) ? C3 H3 . 0.9300 ? C4 C5 . 1.396(9) ? C4 H4 . 0.9300 ? C5 C6 . 1.510(10) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? C7 C8 . 1.498(9) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 C9 . 1.395(9) ? C9 C10 . 1.378(11) ? C9 H9 . 0.9300 ? C10 C11 . 1.365(11) ? C10 H10 . 0.9300 ? C11 C12 . 1.363(10) ? C11 H11 . 0.9300 ? C12 H12 . 0.9300 ? C13 C14 . 1.496(9) ? C13 H13A . 0.9700 ? C13 H13B . 0.9700 ? C14 C15 . 1.379(9) ? C15 C16 . 1.376(11) ? C15 H15 . 0.9300 ? C16 C17 . 1.377(11) ? C16 H16 . 0.9300 ? C17 C18 . 1.393(10) ? C17 H17 . 0.9300 ? C18 C19 . 1.491(10) ? C19 H19A . 0.9700 ? C19 H19B . 0.9700 ?