data_8000053
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            956
_publ_section_title
;
 Steep Spin-crossover and LIESST Effect of a New Fe(II) Complex with a
 Tridentate Ligand Derived from 2-Phenyl-4-formylimidazole and
 N-Methylethylenediamine
;
_chemical_formula_sum 'C26 H32 Cl2 Fe N8 O8'
loop_
_publ_author_name
 'Haruna Torigoe'
 'Hiroaki Hagiwara'
 'Shinobu Arata'
 'Masahiro Yamada'
 'Naohide Matsumoto'
_cell_measurement_temperature  230.1
_cell_length_a       12.498(3)
_cell_length_b       19.203(5)
_cell_length_c       13.054(3)
_cell_angle_alpha    90
_cell_angle_beta     94.15(1)
_cell_angle_gamma    90
_cell_volume          3124.73
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 +X,+Y,+Z
 1/2-X,1/2+Y,1/2-Z
 -X,-Y,-Z
 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Fe(1) 1 0.24425(4) 0.11006(3) 0.28234(4) 1.00 0.0367(1) Uani d .
Cl(1) 1 -0.1493(1) 0.07999(6) 0.08364(7) 1.00 0.0560(3) Uani d .
Cl(2) 1 -0.0608(1) 0.31825(7) 0.37010(9) 1.00 0.0734(4) Uani d .
O(1) 1 -0.1489(7) 0.0235(3) 0.1446(4) 1.00 0.174(3) Uani d .
O(2) 1 -0.0793(6) 0.1276(4) 0.1394(6) 1.00 0.185(3) Uani d .
O(3) 1 -0.2394(4) 0.1182(3) 0.0740(6) 1.00 0.170(3) Uani d .
O(4) 1 -0.1027(7) 0.0755(4) -0.0062(4) 1.00 0.189(3) Uani d .
O(5) 1 -0.1305(3) 0.3721(2) 0.3326(3) 1.00 0.084(1) Uani d .
O(6) 1 -0.1113(6) 0.2806(4) 0.4484(7) 1.00 0.208(4) Uani d .
O(7) 1 0.0355(4) 0.3430(3) 0.4141(4) 1.00 0.127(2) Uani d .
O(8) 1 -0.0498(8) 0.2707(4) 0.2923(6) 1.00 0.241(4) Uani d .
N(1) 1 0.3357(3) 0.1424(2) 0.6119(2) 1.00 0.0474(9) Uani d .
N(2) 1 0.2917(2) 0.1273(1) 0.4474(2) 1.00 0.0360(8) Uani d .
N(3) 1 0.2349(3) 0.2191(2) 0.3019(2) 1.00 0.0454(9) Uani d .
N(4) 1 0.1835(5) 0.1474(2) 0.1267(3) 1.00 0.081(1) Uani d .
N(5) 1 0.5546(3) 0.0871(2) 0.1479(2) 1.00 0.0457(9) Uani d .
N(6) 1 0.4074(3) 0.0947(1) 0.2296(2) 1.00 0.0392(8) Uani d .
N(7) 1 0.2473(3) 0.0035(2) 0.2424(2) 1.00 0.0449(9) Uani d .
N(8) 1 0.0817(3) 0.0716(2) 0.3202(3) 1.00 0.053(1) Uani d .
C(1) 1 0.2780(3) -0.0124(2) 0.6308(3) 1.00 0.051(1) Uani d .
C(2) 1 0.2723(4) -0.0842(2) 0.6357(3) 1.00 0.056(1) Uani d .
C(3) 1 0.3116(4) -0.1249(2) 0.5601(4) 1.00 0.062(1) Uani d .
C(4) 1 0.3612(4) -0.0937(2) 0.4807(3) 1.00 0.057(1) Uani d .
C(5) 1 0.3675(3) -0.0222(2) 0.4739(3) 1.00 0.045(1) Uani d .
C(6) 1 0.3235(3) 0.0194(2) 0.5477(3) 1.00 0.0389(9) Uani d .
C(7) 1 0.3192(3) 0.0949(2) 0.5347(3) 1.00 0.038(1) Uani d .
C(8) 1 0.3172(3) 0.2063(2) 0.5737(3) 1.00 0.046(1) Uani d .
C(9) 1 0.2888(3) 0.1978(2) 0.4719(3) 1.00 0.039(1) Uani d .
C(10) 1 0.2556(3) 0.2458(2) 0.3901(3) 1.00 0.044(1) Uani d .
C(11) 1 0.2033(5) 0.2608(2) 0.2116(3) 1.00 0.070(2) Uani d .
C(12) 1 0.1625(8) 0.2166(3) 0.1310(4) 1.00 0.147(3) Uani d .
C(13) 1 0.2008(9) 0.1134(6) 0.0410(4) 1.00 0.193(4) Uani d .
C(14) 1 0.5618(3) 0.2461(2) 0.1581(3) 1.00 0.051(1) Uani d .
C(15) 1 0.5820(4) 0.3151(2) 0.1849(3) 1.00 0.055(1) Uani d .
C(16) 1 0.5609(3) 0.3394(2) 0.2809(3) 1.00 0.052(1) Uani d .
C(17) 1 0.5168(3) 0.2957(2) 0.3502(3) 1.00 0.046(1) Uani d .
C(18) 1 0.4962(3) 0.2271(2) 0.3239(3) 1.00 0.042(1) Uani d .
C(19) 1 0.5173(3) 0.2015(2) 0.2284(3) 1.00 0.0381(9) Uani d .
C(20) 1 0.4924(3) 0.1293(2) 0.2027(3) 1.00 0.041(1) Uani d .
C(21) 1 0.5084(4) 0.0235(2) 0.1390(3) 1.00 0.051(1) Uani d .
C(22) 1 0.4160(3) 0.0272(2) 0.1891(3) 1.00 0.044(1) Uani d .
C(23) 1 0.3282(4) -0.0197(2) 0.1981(3) 1.00 0.049(1) Uani d .
C(24) 1 0.1499(4) -0.0369(2) 0.2529(3) 1.00 0.058(1) Uani d .
C(25) 1 0.0917(4) -0.0039(2) 0.3370(3) 1.00 0.056(1) Uani d .
C(26) 1 0.0313(4) 0.1043(3) 0.4077(4) 1.00 0.079(2) Uani d .
H(1) 1 0.2513 0.0152 0.6836 1.00 0.061 Uiso c R
H(2) 1 0.2408 -0.1056 0.6917 1.00 0.067 Uiso c R
H(3) 1 0.3048 -0.1741 0.5626 1.00 0.073 Uiso c R
H(4) 1 0.3911 -0.1218 0.4302 1.00 0.067 Uiso c R
H(5) 1 0.4017 -0.0013 0.4190 1.00 0.053 Uiso c R
H(6) 1 0.3228 0.2491 0.6103 1.00 0.055 Uiso c R
H(7) 1 0.2498 0.2944 0.4017 1.00 0.053 Uiso c R
H(8) 1 0.5782 0.2293 0.0926 1.00 0.062 Uiso c R
H(9) 1 0.6105 0.3459 0.1368 1.00 0.066 Uiso c R
H(10) 1 0.5769 0.3863 0.2993 1.00 0.062 Uiso c R
H(11) 1 0.5007 0.3126 0.4157 1.00 0.055 Uiso c R
H(12) 1 0.4669 0.1970 0.3724 1.00 0.051 Uiso c R
H(13) 1 0.5347 -0.0159 0.1048 1.00 0.061 Uiso c R
H(14) 1 0.3298 -0.0660 0.1724 1.00 0.059 Uiso c R
H(15) 1 0.2639 0.2853 0.1905 1.00 0.083 Uiso c R
H(16) 1 0.2465 0.1731 0.1153 1.00 0.096 Uiso c R
H(17) 1 0.1373 0.2395 0.0694 1.00 0.171 Uiso c R
H(18) 1 0.1495 0.2930 0.2278 1.00 0.083 Uiso c R
H(19) 1 0.1061 -0.0360 0.1903 1.00 0.071 Uiso c R
H(20) 1 0.1677 -0.0838 0.2703 1.00 0.071 Uiso c R
H(21) 1 0.1305 -0.0122 0.4011 1.00 0.067 Uiso c R
H(22) 1 0.0221 -0.0237 0.3378 1.00 0.067 Uiso c R
H(23) 1 0.1034 0.2059 0.1702 1.00 0.171 Uiso c R
H(26) 1 0.0516 0.0795 0.4691 1.00 0.096 Uiso c R
H(27) 1 -0.0445 0.1030 0.3954 1.00 0.096 Uiso c R
H(28) 1 0.0551 0.1511 0.4144 1.00 0.096 Uiso c R
H(29) 1 0.3569 0.1319 0.6815 1.00 0.057 Uiso c R
H(30) 1 0.6200 0.1002 0.1203 1.00 0.055 Uiso c R
H(32) 1 0.0343 0.0783 0.2608 1.00 0.063 Uiso c R
H(33) 1 0.2656 0.1118 0.0073 1.00 0.231 Uiso c R
H(34) 1 0.1532 0.1301 -0.0136 1.00 0.231 Uiso c R
H(35) 1 0.1853 0.0684 0.0663 1.00 0.231 Uiso c 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
Fe(1) 0.0489(3) 0.0298(3) 0.0307(3) -0.0(0) -0.0021(2) -0.0029(2)
Cl(1) 0.0642(7) 0.0634(7) 0.0415(5) 0.005(5) 0.0104(5) 0.0005(5)
Cl(2) 0.094(1) 0.0586(7) 0.0619(7) 0.002(2) -0.0305(7) 0.0088(7)
O(1) 0.322(9) 0.082(3) 0.130(4) 0.04(4) 0.104(5) 0.068(4)
O(2) 0.173(6) 0.156(6) 0.207(7) 0.01(1) -0.107(5) -0.033(5)
O(3) 0.057(3) 0.180(6) 0.275(8) 0.1(1) 0.036(4) 0.021(3)
O(4) 0.302(9) 0.167(6) 0.116(4) -0.0(0) 0.127(5) -0.038(6)
O(5) 0.113(3) 0.073(2) 0.066(2) 0.006(6) -0.007(2) 0.023(2)
O(6) 0.163(6) 0.206(7) 0.247(8) 0.2(2) -0.045(6) -0.051(5)
O(7) 0.109(4) 0.153(5) 0.113(3) 0.03(3) -0.041(3) -0.021(3)
O(8) 0.36(1) 0.160(6) 0.184(6) -0.1(0) -0.132(7) 0.154(7)
N(1) 0.056(2) 0.051(2) 0.034(2) -0.0(0) -0.005(1) -0.001(2)
N(2) 0.041(2) 0.035(2) 0.032(1) -0.0(0) -0.000(1) -0.000(1)
N(3) 0.056(2) 0.036(2) 0.043(2) 0.004(4) -0.007(1) -0.003(1)
N(4) 0.156(5) 0.045(2) 0.038(2) 0.002(2) -0.016(2) -0.005(3)
N(5) 0.047(2) 0.047(2) 0.044(2) -0.0(0) 0.009(1) 0.001(2)
N(6) 0.048(2) 0.035(2) 0.034(1) -0.0(0) 0.002(1) -0.004(1)
N(7) 0.060(2) 0.038(2) 0.037(2) -0.0(0) 0.002(1) -0.006(2)
N(8) 0.050(2) 0.052(2) 0.055(2) -0.0(0) -0.010(2) -0.003(2)
C(1) 0.057(3) 0.057(3) 0.038(2) 0.006(6) -0.001(2) 0.007(2)
C(2) 0.069(3) 0.053(3) 0.047(2) 0.02(2) -0.001(2) 0.003(2)
C(3) 0.073(3) 0.039(2) 0.072(3) 0.01(1) -0.020(2) 0.002(2)
C(4) 0.067(3) 0.051(3) 0.049(2) -0.0(0) -0.012(2) 0.012(2)
C(5) 0.048(2) 0.049(2) 0.036(2) -0.0(0) -0.007(2) 0.004(2)
C(6) 0.041(2) 0.039(2) 0.035(2) 0.002(2) -0.008(1) 0.001(2)
C(7) 0.037(2) 0.042(2) 0.036(2) -0.0(0) -0.001(1) 0.001(2)
C(8) 0.054(2) 0.040(2) 0.042(2) -0.0(0) 0.001(2) -0.000(2)
C(9) 0.042(2) 0.037(2) 0.038(2) -0.0(0) 0.001(1) -0.001(2)
C(10) 0.048(2) 0.032(2) 0.052(2) -0.0(0) 0.001(2) -0.001(2)
C(11) 0.114(4) 0.040(2) 0.053(2) 0.01(1) -0.020(3) 0.001(3)
C(12) 0.31(1) 0.048(3) 0.064(3) 0.007(7) -0.073(5) 0.020(5)
C(13) 0.26(1) 0.29(1) 0.032(3) 0.007(7) -0.001(4) 0.19(1)
C(14) 0.054(3) 0.058(3) 0.042(2) 0.003(3) 0.005(2) -0.008(2)
C(15) 0.064(3) 0.047(2) 0.055(2) 0.01(1) 0.004(2) -0.008(2)
C(16) 0.043(2) 0.041(2) 0.071(3) -0.0(0) -0.008(2) 0.001(2)
C(17) 0.044(2) 0.047(2) 0.048(2) -0.0(0) -0.004(2) 0.004(2)
C(18) 0.043(2) 0.045(2) 0.039(2) 0.002(2) 0.002(2) 0.001(2)
C(19) 0.033(2) 0.042(2) 0.039(2) 0.001(1) -0.000(1) -0.001(2)
C(20) 0.045(2) 0.045(2) 0.032(2) -0.0(0) -0.001(1) 0.001(2)
C(21) 0.061(3) 0.045(2) 0.046(2) -0.0(0) 0.005(2) 0.008(2)
C(22) 0.058(3) 0.036(2) 0.037(2) -0.0(0) 0.004(2) 0.003(2)
C(23) 0.076(3) 0.035(2) 0.038(2) -0.0(0) 0.006(2) -0.004(2)
C(24) 0.073(3) 0.043(2) 0.059(2) -0.0(0) 0.010(2) -0.022(2)
C(25) 0.055(3) 0.059(3) 0.053(2) -0.0(0) -0.000(2) -0.013(2)
C(26) 0.062(3) 0.080(4) 0.096(4) -0.0(0) 0.021(3) -0.007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) N(2) 2.218(3)
Fe(1) N(3) 2.114(3)
Fe(1) N(4) 2.236(4)
Fe(1) N(6) 2.219(3)
Fe(1) N(7) 2.113(3)
Fe(1) N(8) 2.250(4)
Cl(1) O(1) 1.345(5)
Cl(1) O(2) 1.427(7)
Cl(1) O(3) 1.343(5)
Cl(1) O(4) 1.349(7)
Cl(2) O(5) 1.415(4)
Cl(2) O(6) 1.435(8)
Cl(2) O(7) 1.380(5)
Cl(2) O(8) 1.379(8)
N(1) C(7) 1.364(5)
N(1) C(8) 1.338(5)
N(2) C(7) 1.322(4)
N(2) C(9) 1.392(5)
N(3) C(10) 1.269(5)
N(3) C(11) 1.455(5)
N(4) C(12) 1.355(7)
N(4) C(13) 1.327(8)
N(5) C(20) 1.362(5)
N(5) C(21) 1.353(5)
N(6) C(20) 1.321(5)
N(6) C(22) 1.406(5)
N(7) C(23) 1.280(6)
N(7) C(24) 1.459(6)
N(8) C(25) 1.469(6)
N(8) C(26) 1.483(7)
C(1) C(2) 1.381(6)
C(1) C(6) 1.401(5)
C(2) C(3) 1.377(6)
C(3) C(4) 1.383(7)
C(4) C(5) 1.378(6)
C(5) C(6) 1.395(5)
C(6) C(7) 1.460(5)
C(8) C(9) 1.360(5)
C(9) C(10) 1.449(5)
C(11) C(12) 1.418(8)
C(14) C(15) 1.389(6)
C(14) C(19) 1.400(6)
C(15) C(16) 1.380(6)
C(16) C(17) 1.378(6)
C(17) C(18) 1.379(6)
C(18) C(19) 1.384(5)
C(19) C(20) 1.454(5)
C(21) C(22) 1.369(6)
C(22) C(23) 1.431(6)
C(24) C(25) 1.501(6)