data_2011771 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 156 _journal_page_last 157 _publ_section_title ; Dichloro[N,N,N',N'-tetrakis-(2-pyridylmethyl)benzene-1,4-diamine]iron(II) ; loop_ _publ_author_name 'Batten, Stuart R.' 'McKenzie, Christine J.' 'Preuss Nielsen, Lars' _chemical_name_common ; Dichloro[N,N,N',N'-tetrakis(2-pyridylmethyl)benzene-1,4-diamine]iron(II) ; _chemical_formula_moiety 'C30 H28 Cl2 Fe N6 ' _chemical_formula_sum 'C30 H28 Cl2 Fe N6' _chemical_formula_iupac '[FeCl2 (C30 H28 N6 )] ' _chemical_formula_weight 599.33 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.4470(6) _cell_length_b 12.9100(12) _cell_length_c 12.9850(13) _cell_angle_alpha 90.00 _cell_angle_beta 105.270(6) _cell_angle_gamma 90.00 _cell_volume 1366.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.457 _diffrn_ambient_temperature 123(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 .40540(11) .54750(8) .43159(7) .0200(3) Uani d . 1 . . Fe Cl1 .58024(19) .53142(16) .60247(13) .0278(5) Uani d . 1 . . Cl Cl2 .2987(2) .39034(13) .35798(15) .0277(4) Uani d . 1 . . Cl N1 .3807(6) .7149(4) .3814(5) .0171(12) Uani d . 1 . . N C1 .5486(7) .7511(5) .3777(6) .0204(16) Uani d . 1 . . C H1A .5379 .8125 .3306 .024 Uiso calc R 1 . . H H1B .6126 .7716 .4501 .024 Uiso calc R 1 . . H C2 .6369(8) .6666(5) .3365(5) .0188(15) Uani d . 1 . . C C3 .7674(8) .6892(6) .2918(6) .0283(19) Uani d . 1 . . C H3A .7951 .7590 .2812 .034 Uiso calc R 1 . . H C4 .8546(9) .6088(7) .2637(6) .0283(19) Uani d . 1 . . C H4A .9445 .6226 .2345 .034 Uiso calc R 1 . . H C5 .8103(9) .5079(7) .2782(6) .031(2) Uani d . 1 . . C H5A .8681 .4511 .2588 .038 Uiso calc R 1 . . H C6 .6779(8) .4916(6) .3221(5) .0236(17) Uani d . 1 . . C H6A .6460 .4226 .3320 .028 Uiso calc R 1 . . H N2 .5948(6) .5697(4) .3507(4) .0190(14) Uani d . 1 . . N C7 .3294(8) .7655(6) .4698(6) .0230(17) Uani d . 1 . . C H7A .2912 .8368 .4489 .028 Uiso calc R 1 . . H H7B .4238 .7696 .5338 .028 Uiso calc R 1 . . H C8 .1926(8) .7036(5) .4951(5) .0187(15) Uani d . 1 . . C C9 .0722(8) .7490(6) .5365(6) .0272(18) Uani d . 1 . . C H9A .0671 .8220 .5439 .033 Uiso calc R 1 . . H C10 -.0408(9) .6843(7) .5668(6) .0308(19) Uani d . 1 . . C H10A -.1228 .7128 .5963 .037 Uiso calc R 1 . . H C11 -.0318(9) .5806(7) .5536(6) .034(2) Uani d . 1 . . C H11A -.1076 .5354 .5734 .041 Uiso calc R 1 . . H C12 .0892(7) .5416(8) .5110(5) .0283(16) Uani d . 1 . . C H12A .0948 .4689 .5017 .034 Uiso calc R 1 . . H N3 .1985(6) .6018(4) .4822(4) .0187(13) Uani d . 1 . . N C13 .2610(7) .7263(5) .2764(5) .0162(14) Uani d . 1 . . C C14 .2437(8) .6473(5) .2013(6) .0185(15) Uani d . 1 . . C H14A .3061 .5857 .2200 .022 Uiso calc R 1 . . H C15 .1392(8) .6559(5) .1011(6) .0199(15) Uani d . 1 . . C H15A .1327 .6014 .0510 .024 Uiso calc R 1 . . H C16 .0399(9) .7462(5) .0715(6) .0202(16) Uani d . 1 . . C C17 .0588(9) .8243(5) .1481(6) .0235(17) Uani d . 1 . . C H17A -.0053 .8855 .1315 .028 Uiso calc R 1 . . H C18 .1684(8) .8148(5) .2474(6) .0220(16) Uani d . 1 . . C H18A .1804 .8704 .2967 .026 Uiso calc R 1 . . H N4 -.0702(7) .7538(5) -.0284(5) .0262(15) Uani d . 1 . . N C19 -.0808(9) .6716(6) -.1053(6) .0290(18) Uani d . 1 . . C H19A -.1759 .6852 -.1670 .035 Uiso calc R 1 . . H H19B -.1020 .6056 -.0724 .035 Uiso calc R 1 . . H C20 .0722(9) .6585(6) -.1459(6) .0252(17) Uani d . 1 . . C C21 .1731(9) .7411(6) -.1506(6) .0323(19) Uani d . 1 . . C H21A .1505 .8077 -.1270 .039 Uiso calc R 1 . . H C22 .3072(10) .7255(7) -.1902(6) .037(2) Uani d . 1 . . C H22A .3772 .7817 -.1954 .044 Uiso calc R 1 . . H C23 .3383(10) .6290(7) -.2217(6) .039(2) Uani d . 1 . . C H23A .4307 .6164 -.2486 .047 Uiso calc R 1 . . H C24 .2328(10) .5495(9) -.2136(5) .0412(19) Uani d . 1 . . C H24A .2551 .4820 -.2352 .049 Uiso calc R 1 . . H N5 .0991(7) .5636(5) -.1762(5) .0327(16) Uani d . 1 . . N C25 -.1533(9) .8509(6) -.0635(6) .0273(18) Uani d . 1 . . C H25A -.1846 .8522 -.1425 .033 Uiso calc R 1 . . H H25B -.0748 .9082 -.0385 .033 Uiso calc R 1 . . H C26 -.3064(8) .8711(6) -.0252(5) .0227(17) Uani d . 1 . . C C27 -.3662(9) .8030(7) .0356(6) .0312(19) Uani d . 1 . . C H27A -.3125 .7386 .0557 .037 Uiso calc R 1 . . H C28 -.5053(9) .8276(7) .0680(7) .037(2) Uani d . 1 . . C H28A -.5493 .7805 .1094 .044 Uiso calc R 1 . . H C29 -.5775(9) .9217(7) .0387(7) .036(2) Uani d . 1 . . C H29A -.6706 .9426 .0615 .043 Uiso calc R 1 . . H C30 -.5126(9) .9849(6) -.0242(6) .0317(19) Uani d . 1 . . C H30A -.5669 1.0485 -.0473 .038 Uiso calc R 1 . . H N6 -.3754(7) .9623(5) -.0555(5) .0284(15) Uani d . 1 . . N 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 .0167(5) .0202(5) .0235(5) .0023(5) .0059(4) .0021(5) Cl1 .0207(8) .0401(13) .0216(9) .0080(9) .0037(7) .0032(9) Cl2 .0295(10) .0221(10) .0276(11) -.0037(8) .0005(8) .0008(8) N1 .007(2) .019(3) .024(3) -.006(2) .002(2) -.001(3) C1 .012(3) .021(4) .026(4) -.008(3) .002(3) -.001(3) C2 .012(3) .026(4) .015(4) .001(3) -.003(3) .008(3) C3 .017(4) .040(5) .024(4) -.007(4) -.003(3) .013(4) C4 .014(4) .046(5) .025(4) .005(4) .006(3) .005(4) C5 .029(4) .043(5) .027(4) .006(4) .015(4) -.001(4) C6 .017(4) .033(4) .019(4) .000(3) .003(3) .004(3) N2 .017(3) .020(4) .019(3) .002(2) .004(2) .001(2) C7 .017(3) .026(4) .021(4) -.002(3) -.004(3) -.006(3) C8 .016(3) .023(4) .016(4) .003(3) .001(3) -.002(3) C9 .022(4) .030(5) .023(4) .011(3) -.006(3) -.004(3) C10 .014(4) .051(6) .025(4) .006(4) .000(3) -.002(4) C11 .017(3) .062(7) .020(4) .001(4) .001(3) .003(4) C12 .020(3) .034(4) .027(4) -.003(4) -.001(3) .003(4) N3 .012(3) .028(4) .016(3) .000(3) .002(2) -.002(3) C13 .011(3) .020(4) .016(4) -.002(3) .000(3) .003(3) C14 .012(3) .015(4) .029(4) -.001(3) .007(3) .005(3) C15 .017(3) .022(4) .022(4) .001(3) .008(3) .000(3) C16 .018(3) .022(4) .020(4) .007(3) .004(3) .012(3) C17 .026(4) .021(4) .024(4) .003(3) .007(3) -.004(3) C18 .023(4) .016(4) .024(4) -.003(3) .001(3) .000(3) N4 .024(3) .030(4) .021(3) .000(3) -.001(3) .001(3) C19 .026(4) .040(5) .015(4) .001(4) -.005(3) .000(4) C20 .021(4) .031(4) .018(4) .006(3) -.004(3) -.001(3) C21 .033(4) .043(5) .024(4) .007(4) .013(4) .005(4) C22 .039(5) .041(5) .031(5) -.005(4) .009(4) .003(4) C23 .028(4) .065(7) .024(5) .012(5) .008(4) .004(4) C24 .047(5) .045(5) .025(4) .021(6) -.001(4) .006(5) N5 .037(3) .034(4) .023(3) .002(3) .000(3) -.003(3) C25 .020(4) .036(5) .025(4) .008(4) .004(3) .009(4) C26 .010(3) .036(5) .018(4) .004(3) -.004(3) .001(3) C27 .026(4) .039(5) .027(5) .003(4) .003(4) .011(4) C28 .024(4) .049(6) .035(5) -.013(4) .003(4) .006(4) C29 .019(4) .043(5) .047(5) -.004(4) .011(4) -.001(4) C30 .022(4) .029(4) .039(5) .012(3) -.002(4) .000(4) N6 .017(3) .029(4) .034(4) .001(3) -.002(3) .005(3) 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 N3 . 2.141(5) yes Fe1 N2 . 2.152(5) yes Fe1 N1 . 2.251(6) yes Fe1 Cl2 . 2.321(2) yes Fe1 Cl1 . 2.329(2) yes N1 C13 . 1.475(8) no N1 C7 . 1.481(9) no N1 C1 . 1.506(8) no C1 C2 . 1.498(9) no C2 N2 . 1.326(8) no C2 C3 . 1.405(9) no C3 C4 . 1.377(11) no C4 C5 . 1.383(10) no C5 C6 . 1.399(10) no C6 N2 . 1.335(8) no C7 C8 . 1.511(9) no C8 N3 . 1.328(8) no C8 C9 . 1.398(9) no C9 C10 . 1.400(11) no C10 C11 . 1.355(11) no C11 C12 . 1.379(10) no C12 N3 . 1.334(9) no C13 C18 . 1.380(9) no C13 C14 . 1.391(9) no C14 C15 . 1.371(9) no C15 C16 . 1.428(9) no C16 N4 . 1.386(9) no C16 C17 . 1.396(9) no C17 C18 . 1.381(9) no N4 C19 . 1.444(10) no N4 C25 . 1.450(9) no C19 C20 . 1.529(10) no C20 N5 . 1.325(10) no C20 C21 . 1.376(11) no C21 C22 . 1.376(11) no C22 C23 . 1.359(12) no C23 C24 . 1.380(13) no C24 N5 . 1.354(9) no C25 C26 . 1.526(10) no C26 N6 . 1.327(9) no C26 C27 . 1.365(10) no C27 C28 . 1.385(11) no C28 C29 . 1.367(11) no C29 C30 . 1.367(11) no C30 N6 . 1.357(9) no