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#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101045.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_7101045
loop_
_publ_author_name
'Yoshiki Ohgo'
'Yuya Chiba'
'Daisuke Hashizume'
'Mikio Nakamura'
'Tomoji Ozeki'
'Hidehiro Uekusa'
_publ_section_title
;
Novel spin transition between S=5/2 and S=3/2 in
highly saddled iron(III) porphyrin complexes at extremely low
temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601412g
_journal_year                    2006
_chemical_formula_moiety         'C60 H62 Fe N4 O, Cl O4'
_chemical_formula_sum            'C60 H62 Cl Fe N4 O5'
_chemical_formula_weight         1010.44
_chemical_name_common            porphyrin
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4113(3)
_cell_length_b                   16.9296(4)
_cell_length_c                   21.1176(5)
_cell_measurement_temperature    110
_cell_volume                     5152.2(2)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.303
_cod_original_formula_sum        'C60 H62 Fe N4 O5 Cl'
_cod_database_code               7101045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.40093(2) 0.602341(17) 0.396426(16) 0.01852(8) Uani 1 1 d . . .
Cl1 Cl 0.14968(5) 0.73659(4) 0.51478(4) 0.03485(16) Uani 1 1 d . . .
N1 N 0.44098(16) 0.53039(11) 0.46273(11) 0.0219(4) Uani 1 1 d . . .
N2 N 0.52938(14) 0.60608(11) 0.36509(10) 0.0197(4) Uani 1 1 d . . .
N3 N 0.36037(15) 0.66399(11) 0.32352(10) 0.0209(4) Uani 1 1 d . . .
N4 N 0.27176(14) 0.56555(10) 0.40746(10) 0.0197(4) Uani 1 1 d . . .
O1 O 0.40029(15) 0.69986(10) 0.45446(10) 0.0305(4) Uani 1 1 d . . .
H01 H 0.3379 0.7235 0.4634 0.046 Uiso 1 1 d . . .
H02 H 0.4618 0.7085 0.4750 0.046 Uiso 1 1 d . . .
O2 O 0.22985(17) 0.76499(14) 0.47943(16) 0.0580(8) Uani 1 1 d . . .
O3 O 0.06951(17) 0.77622(15) 0.48865(13) 0.0474(6) Uani 1 1 d . . .
O4 O 0.1590(2) 0.7587(2) 0.57874(14) 0.0690(9) Uani 1 1 d . . .
O5 O 0.14107(19) 0.65405(13) 0.50569(15) 0.0546(7) Uani 1 1 d . . .
C1 C 0.38447(18) 0.51040(13) 0.51288(12) 0.0230(5) Uani 1 1 d . . .
C2 C 0.4383(2) 0.50694(14) 0.57029(13) 0.0260(5) Uani 1 1 d . . .
C3 C 0.5292(2) 0.51763(14) 0.55384(13) 0.0258(5) Uani 1 1 d . . .
C4 C 0.53158(19) 0.52847(13) 0.48585(13) 0.0229(5) Uani 1 1 d . . .
C5 C 0.60827(18) 0.52995(12) 0.44640(12) 0.0226(5) Uani 1 1 d . . .
C6 C 0.60333(18) 0.55892(12) 0.38453(11) 0.0202(4) Uani 1 1 d . . .
C7 C 0.67344(17) 0.55557(13) 0.33615(13) 0.0220(5) Uani 1 1 d . . .
C8 C 0.64519(17) 0.60613(13) 0.28875(12) 0.0211(4) Uani 1 1 d . . .
C9 C 0.55824(17) 0.64019(12) 0.30914(12) 0.0199(4) Uani 1 1 d . . .
C10 C 0.51106(18) 0.70550(12) 0.28294(12) 0.0212(5) Uani 1 1 d . . .
C11 C 0.41884(18) 0.72156(13) 0.29782(12) 0.0226(5) Uani 1 1 d . . .
C12 C 0.3644(2) 0.79169(13) 0.28369(13) 0.0256(5) Uani 1 1 d . . .
C13 C 0.27464(19) 0.77381(13) 0.29568(13) 0.0250(5) Uani 1 1 d . . .
C14 C 0.27148(18) 0.69314(13) 0.31830(12) 0.0223(5) Uani 1 1 d . . .
C15 C 0.19345(18) 0.64710(13) 0.32956(13) 0.0221(5) Uani 1 1 d . . .
C16 C 0.19810(17) 0.57896(13) 0.36684(12) 0.0213(5) Uani 1 1 d . . .
C17 C 0.12650(18) 0.52077(14) 0.37780(13) 0.0245(5) Uani 1 1 d . . .
C18 C 0.15403(18) 0.47646(13) 0.42860(13) 0.0229(5) Uani 1 1 d . . .
C19 C 0.24289(17) 0.50696(12) 0.44902(12) 0.0211(5) Uani 1 1 d . . .
C20 C 0.29163(19) 0.48916(13) 0.50431(12) 0.0239(5) Uani 1 1 d . . .
C21 C 0.4031(3) 0.50151(19) 0.63692(14) 0.0379(6) Uani 1 1 d . . .
H21A H 0.4426 0.5317 0.6644 0.057 Uiso 1 1 calc R . .
H21B H 0.4029 0.4473 0.6502 0.057 Uiso 1 1 calc R . .
H21C H 0.3411 0.5221 0.6389 0.057 Uiso 1 1 calc R . .
C22 C 0.6081(2) 0.52661(19) 0.59953(15) 0.0366(6) Uani 1 1 d . . .
H22A H 0.6399 0.4771 0.6038 0.055 Uiso 1 1 calc R . .
H22B H 0.5845 0.5427 0.6400 0.055 Uiso 1 1 calc R . .
H22C H 0.6505 0.5659 0.5840 0.055 Uiso 1 1 calc R . .
C23 C 0.75867(19) 0.50540(15) 0.33407(15) 0.0283(5) Uani 1 1 d . . .
H23A H 0.8091 0.5330 0.3538 0.042 Uiso 1 1 calc R . .
H23B H 0.7742 0.4941 0.2908 0.042 Uiso 1 1 calc R . .
H23C H 0.7474 0.4568 0.3562 0.042 Uiso 1 1 calc R . .
C24 C 0.6928(2) 0.61724(16) 0.22654(14) 0.0294(6) Uani 1 1 d . . .
H24A H 0.7239 0.5692 0.2149 0.044 Uiso 1 1 calc R . .
H24B H 0.7373 0.6592 0.2300 0.044 Uiso 1 1 calc R . .
H24C H 0.6477 0.6304 0.1948 0.044 Uiso 1 1 calc R . .
C25 C 0.4010(2) 0.87156(14) 0.26409(16) 0.0351(6) Uani 1 1 d . . .
H25A H 0.3670 0.9122 0.2858 0.053 Uiso 1 1 calc R . .
H25B H 0.3936 0.8780 0.2192 0.053 Uiso 1 1 calc R . .
H25C H 0.4655 0.8753 0.2749 0.053 Uiso 1 1 calc R . .
C26 C 0.1951(2) 0.83177(15) 0.29328(16) 0.0329(6) Uani 1 1 d . . .
H26A H 0.1642 0.8276 0.2531 0.049 Uiso 1 1 calc R . .
H26B H 0.2185 0.8845 0.2985 0.049 Uiso 1 1 calc R . .
H26C H 0.1520 0.8202 0.3267 0.049 Uiso 1 1 calc R . .
C27 C 0.0409(2) 0.50631(16) 0.33855(16) 0.0321(6) Uani 1 1 d . . .
H27A H -0.0110 0.5329 0.3575 0.048 Uiso 1 1 calc R . .
H27B H 0.0286 0.4506 0.3367 0.048 Uiso 1 1 calc R . .
H27C H 0.0506 0.5262 0.2965 0.048 Uiso 1 1 calc R . .
C28 C 0.1022(2) 0.40676(14) 0.45440(15) 0.0317(6) Uani 1 1 d . . .
H28A H 0.0493 0.3961 0.4281 0.048 Uiso 1 1 calc R . .
H28B H 0.0819 0.4181 0.4967 0.048 Uiso 1 1 calc R . .
H28C H 0.1422 0.3614 0.4549 0.048 Uiso 1 1 calc R . .
C29 C 0.69829(18) 0.50038(13) 0.47316(13) 0.0237(5) Uani 1 1 d . . .
C30 C 0.7034(2) 0.42263(13) 0.49632(14) 0.0276(5) Uani 1 1 d . . .
H30 H 0.6528 0.3891 0.4915 0.033 Uiso 1 1 calc R . .
C31 C 0.7823(2) 0.39549(15) 0.52597(14) 0.0321(6) Uani 1 1 d . . .
C32 C 0.8576(2) 0.44587(16) 0.53237(16) 0.0340(6) Uani 1 1 d . . .
H32 H 0.9111 0.4276 0.5523 0.041 Uiso 1 1 calc R . .
C33 C 0.8552(2) 0.52373(16) 0.50959(15) 0.0315(6) Uani 1 1 d . . .
C34 C 0.7747(2) 0.55007(14) 0.47966(14) 0.0281(5) Uani 1 1 d . . .
H34 H 0.7721 0.6013 0.4639 0.034 Uiso 1 1 calc R . .
C35 C 0.7843(3) 0.31353(17) 0.55331(19) 0.0508(10) Uani 1 1 d . . .
H35A H 0.8269 0.3119 0.5882 0.076 Uiso 1 1 calc R . .
H35B H 0.8039 0.2768 0.5213 0.076 Uiso 1 1 calc R . .
H35C H 0.7233 0.2995 0.5678 0.076 Uiso 1 1 calc R . .
C36 C 0.9371(2) 0.57790(19) 0.5174(2) 0.0444(8) Uani 1 1 d . . .
H36A H 0.9183 0.6243 0.5402 0.067 Uiso 1 1 calc R . .
H36B H 0.9600 0.5929 0.4764 0.067 Uiso 1 1 calc R . .
H36C H 0.9851 0.5511 0.5405 0.067 Uiso 1 1 calc R . .
C37 C 0.56097(19) 0.75862(13) 0.23842(13) 0.0247(5) Uani 1 1 d . . .
C38 C 0.6374(2) 0.80204(15) 0.25937(15) 0.0289(5) Uani 1 1 d . . .
H38 H 0.6595 0.7951 0.3004 0.035 Uiso 1 1 calc R . .
C39 C 0.6807(2) 0.85591(16) 0.21874(16) 0.0342(6) Uani 1 1 d . . .
C40 C 0.6462(2) 0.86559(15) 0.15789(14) 0.0297(6) Uani 1 1 d . . .
H40 H 0.6748 0.9014 0.1308 0.036 Uiso 1 1 calc R . .
C41 C 0.5706(2) 0.82338(16) 0.13664(14) 0.0318(6) Uani 1 1 d . . .
C42 C 0.5288(2) 0.76902(15) 0.17730(14) 0.0285(5) Uani 1 1 d . . .
H42 H 0.4786 0.7394 0.1631 0.034 Uiso 1 1 calc R . .
C43 C 0.7616(3) 0.9043(2) 0.24115(19) 0.0477(8) Uani 1 1 d . . .
H43A H 0.7530 0.9583 0.2286 0.072 Uiso 1 1 calc R . .
H43B H 0.8177 0.8842 0.2227 0.072 Uiso 1 1 calc R . .
H43C H 0.7657 0.9013 0.2865 0.072 Uiso 1 1 calc R . .
C44 C 0.5293(3) 0.8349(2) 0.07175(16) 0.0411(7) Uani 1 1 d . . .
H44A H 0.4792 0.8722 0.0742 0.062 Uiso 1 1 calc R . .
H44B H 0.5062 0.7853 0.0563 0.062 Uiso 1 1 calc R . .
H44C H 0.5760 0.8545 0.0434 0.062 Uiso 1 1 calc R . .
C45 C 0.1004(2) 0.67255(14) 0.30385(13) 0.0251(5) Uani 1 1 d . . .
C46 C 0.0302(2) 0.69287(17) 0.34529(15) 0.0317(6) Uani 1 1 d . . .
H46 H 0.0396 0.6888 0.3887 0.038 Uiso 1 1 calc R . .
C47 C -0.0550(2) 0.71952(18) 0.32195(18) 0.0376(7) Uani 1 1 d . . .
C48 C -0.0675(2) 0.72316(18) 0.25707(18) 0.0390(7) Uani 1 1 d . . .
H48 H -0.1243 0.7404 0.2414 0.047 Uiso 1 1 calc R . .
C49 C 0.0016(2) 0.70198(17) 0.21441(17) 0.0360(7) Uani 1 1 d . . .
C50 C 0.0874(2) 0.67694(15) 0.23890(14) 0.0305(6) Uani 1 1 d . . .
H50 H 0.1354 0.6633 0.2116 0.037 Uiso 1 1 calc R . .
C51 C -0.1320(2) 0.7424(3) 0.3672(2) 0.0535(10) Uani 1 1 d . . .
H51A H -0.1292 0.7981 0.3754 0.080 Uiso 1 1 calc R . .
H51B H -0.1247 0.7140 0.4062 0.080 Uiso 1 1 calc R . .
H51C H -0.1909 0.7296 0.3487 0.080 Uiso 1 1 calc R . .
C52 C -0.0145(3) 0.7053(2) 0.14375(19) 0.0536(10) Uani 1 1 d . . .
H52A H -0.0544 0.6627 0.1313 0.080 Uiso 1 1 calc R . .
H52B H 0.0439 0.7007 0.1221 0.080 Uiso 1 1 calc R . .
H52C H -0.0430 0.7548 0.1329 0.080 Uiso 1 1 calc R . .
C53 C 0.24383(19) 0.44461(14) 0.55545(13) 0.0252(5) Uani 1 1 d . . .
C54 C 0.1776(2) 0.48099(15) 0.59344(14) 0.0279(6) Uani 1 1 d . . .
H54 H 0.1592 0.5325 0.5846 0.033 Uiso 1 1 calc R . .
C55 C 0.1388(2) 0.44139(16) 0.64419(14) 0.0311(6) Uani 1 1 d . . .
C56 C 0.1660(2) 0.36281(16) 0.65460(14) 0.0321(6) Uani 1 1 d . . .
H56 H 0.1416 0.3360 0.6893 0.039 Uiso 1 1 calc R . .
C57 C 0.2275(2) 0.32369(15) 0.61549(13) 0.0308(6) Uani 1 1 d . . .
C58 C 0.2687(2) 0.36605(14) 0.56664(13) 0.0280(5) Uani 1 1 d . . .
H58 H 0.3131 0.3419 0.5412 0.034 Uiso 1 1 calc R . .
C59 C 0.0681(3) 0.47977(19) 0.68562(18) 0.0437(8) Uani 1 1 d . . .
H59A H 0.0073 0.4624 0.6735 0.066 Uiso 1 1 calc R . .
H59B H 0.0721 0.5361 0.6811 0.066 Uiso 1 1 calc R . .
H59C H 0.0795 0.4656 0.7289 0.066 Uiso 1 1 calc R . .
C60 C 0.2497(3) 0.23714(16) 0.62464(16) 0.0422(8) Uani 1 1 d . . .
H60A H 0.2023 0.2056 0.6051 0.063 Uiso 1 1 calc R . .
H60B H 0.2524 0.2254 0.6691 0.063 Uiso 1 1 calc R . .
H60C H 0.3086 0.2255 0.6055 0.063 Uiso 1 1 calc R . .
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 N1 1.944(2) . ?
Fe1 N3 1.950(2) . ?
Fe1 N2 1.967(2) . ?
Fe1 N4 1.977(2) . ?
Fe1 O1 2.0561(17) . ?
Cl1 O4 1.408(3) . ?
Cl1 O5 1.416(2) . ?
Cl1 O3 1.445(2) . ?
Cl1 O2 1.457(3) . ?
N1 C1 1.378(3) . ?
N1 C4 1.394(4) . ?
N2 C9 1.379(3) . ?
N2 C6 1.393(3) . ?
N3 C14 1.377(3) . ?
N3 C11 1.398(3) . ?
N4 C16 1.384(3) . ?
N4 C19 1.388(3) . ?
O1 H01 1.002 . ?
O1 H02 0.998 . ?
C1 C20 1.397(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.367(4) . ?
C2 C21 1.499(4) . ?
C3 C4 1.448(4) . ?
C3 C22 1.499(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.397(3) . ?
C5 C29 1.501(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.379(3) . ?
C7 C23 1.494(4) . ?
C8 C9 1.445(3) . ?
C8 C24 1.494(4) . ?
C9 C10 1.411(3) . ?
C10 C11 1.392(4) . ?
C10 C37 1.487(3) . ?
C11 C12 1.454(3) . ?
C12 C13 1.352(4) . ?
C12 C25 1.509(3) . ?
C13 C14 1.447(3) . ?
C13 C26 1.510(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.398(3) . ?
C15 C45 1.510(4) . ?
C16 C17 1.445(3) . ?
C17 C18 1.368(4) . ?
C17 C27 1.506(4) . ?
C18 C19 1.447(4) . ?
C18 C28 1.499(3) . ?
C19 C20 1.395(4) . ?
C20 C53 1.486(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.393(4) . ?
C29 C30 1.406(3) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 C35 1.503(4) . ?
C32 C33 1.404(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(4) . ?
C33 C36 1.503(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.383(4) . ?
C37 C38 1.396(4) . ?
C38 C39 1.399(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(5) . ?
C39 C43 1.501(4) . ?
C40 C41 1.378(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(4) . ?
C41 C44 1.507(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.381(4) . ?
C45 C50 1.386(4) . ?
C46 C47 1.398(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(5) . ?
C47 C51 1.515(5) . ?
C48 C49 1.389(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.406(4) . ?
C49 C52 1.511(5) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.391(4) . ?
C53 C58 1.398(3) . ?
C54 C55 1.382(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.404(4) . ?
C55 C59 1.491(4) . ?
C56 C57 1.381(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(4) . ?
C57 C60 1.512(4) . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
