#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062742.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_4062742
loop_
_publ_author_name
'Masaaki Okazaki'
'Takeo Ohtani'
'Hiroshi Ogino'
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Tohoku University,
Sendai 980-8578, Japan.
;
_publ_contact_author_email       mokazaki@mail.tains.tohoku.ac.jp
_publ_contact_author_fax         '81-22-217-6543 '
_publ_contact_author_name        'Dr. Masaaki Okazaki'
_publ_contact_author_phone       '81-22-217-6541 '
_publ_section_title
;
Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond
on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4104
_journal_page_last               4105
_journal_paper_doi               10.1021/ja049720m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C56 H60 Fe8 O4'
_chemical_formula_weight         1243.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.174(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.353(1)
_cell_length_b                   15.634(1)
_cell_length_c                   32.792(4)
_cell_measurement_temperature    150.2
_cell_volume                     4746.0(8)
_exptl_crystal_density_diffrn    1.741
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062742
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15523(7) 0.65008(4) 0.82509(2) 0.0187(1) Uani 1.00 d . . .
Fe2 Fe -0.01231(6) 0.73131(4) 0.77213(2) 0.0156(1) Uani 1.00 d . . .
Fe3 Fe -0.00539(6) 0.84798(4) 0.82463(2) 0.0147(1) Uani 1.00 d . . .
Fe4 Fe 0.22989(6) 0.79541(4) 0.80642(2) 0.0162(1) Uani 1.00 d . . .
Fe5 Fe -0.49074(6) 0.35728(4) 0.41742(2) 0.0146(1) Uani 1.00 d . . .
Fe6 Fe -0.32980(6) 0.29101(4) 0.47597(2) 0.0160(1) Uani 1.00 d . . .
Fe7 Fe -0.32880(6) 0.16133(4) 0.43186(2) 0.0179(1) Uani 1.00 d . . .
Fe8 Fe -0.56751(6) 0.21817(4) 0.44342(2) 0.0163(1) Uani 1.00 d . . .
O1 O 0.2508(3) 0.6585(2) 0.74458(10) 0.0275(8) Uani 1.00 d . . .
O2 O 0.0601(3) 0.9072(2) 0.74486(9) 0.0222(8) Uani 1.00 d . . .
O3 O -0.5981(3) 0.3715(2) 0.49620(9) 0.0219(8) Uani 1.00 d . . .
O4 O -0.4044(4) 0.1250(2) 0.5136(1) 0.0280(8) Uani 1.00 d . . .
C1 C -0.0124(5) 0.7227(3) 0.8310(1) 0.0177(10) Uani 1.00 d . . .
C2 C 0.1276(5) 0.7608(3) 0.8512(1) 0.0182(10) Uani 1.00 d . . .
C3 C 0.1932(5) 0.6859(3) 0.7723(1) 0.021(1) Uani 1.00 d . . .
C4 C 0.0602(4) 0.8561(3) 0.7722(1) 0.0174(9) Uani 1.00 d . . .
C5 C 0.1323(5) 0.5613(3) 0.8718(2) 0.028(1) Uani 1.00 d . . .
C6 C 0.1009(6) 0.5214(3) 0.8332(2) 0.036(1) Uani 1.00 d . . .
C7 C 0.2241(8) 0.5269(3) 0.8128(2) 0.044(2) Uani 1.00 d . . .
C8 C 0.3343(6) 0.5704(3) 0.8393(2) 0.035(1) Uani 1.00 d . . .
C9 C 0.2780(5) 0.5919(3) 0.8756(1) 0.025(1) Uani 1.00 d . . .
C10 C -0.2047(5) 0.6584(3) 0.7579(1) 0.023(1) Uani 1.00 d . . .
C11 C -0.2299(5) 0.7449(3) 0.7455(1) 0.026(1) Uani 1.00 d . . .
C12 C -0.1385(5) 0.7643(3) 0.7154(1) 0.028(1) Uani 1.00 d . . .
C13 C -0.0551(5) 0.6916(3) 0.7099(1) 0.028(1) Uani 1.00 d . . .
C14 C -0.0953(5) 0.6258(3) 0.7362(1) 0.025(1) Uani 1.00 d . . .
C15 C -0.1328(5) 0.8823(3) 0.8704(1) 0.022(1) Uani 1.00 d . . .
C16 C 0.0004(5) 0.9292(3) 0.8756(1) 0.022(1) Uani 1.00 d . . .
C17 C 0.0057(5) 0.9778(3) 0.8396(1) 0.024(1) Uani 1.00 d . . .
C18 C -0.1222(5) 0.9614(3) 0.8121(1) 0.024(1) Uani 1.00 d . . .
C19 C -0.2076(5) 0.9028(3) 0.8308(1) 0.022(1) Uani 1.00 d . . .
C20 C 0.3935(5) 0.8488(3) 0.7737(2) 0.028(1) Uani 1.00 d . . .
C21 C 0.3471(5) 0.9097(3) 0.8012(2) 0.027(1) Uani 1.00 d . . .
C22 C 0.3762(5) 0.8765(3) 0.8418(2) 0.029(1) Uani 1.00 d . . .
C23 C 0.4372(5) 0.7941(3) 0.8396(2) 0.031(1) Uani 1.00 d . . .
C24 C 0.4468(5) 0.7772(3) 0.7974(2) 0.030(1) Uani 1.00 d . . .
C25 C 0.0339(6) 0.5701(4) 0.9037(2) 0.042(2) Uani 1.00 d . . .
C26 C -0.2804(5) 0.6088(4) 0.7876(2) 0.037(1) Uani 1.00 d . . .
C27 C -0.1832(6) 0.8245(3) 0.9017(2) 0.034(1) Uani 1.00 d . . .
C28 C 0.3876(6) 0.8581(4) 0.7282(2) 0.042(2) Uani 1.00 d . . .
C29 C -0.3211(4) 0.2833(3) 0.4170(1) 0.0172(9) Uani 1.00 d . . .
C30 C -0.4586(4) 0.2405(3) 0.3984(1) 0.0161(9) Uani 1.00 d . . .
C31 C -0.5363(4) 0.3363(3) 0.4712(1) 0.0173(9) Uani 1.00 d . . .
C32 C -0.4022(5) 0.1674(3) 0.4830(1) 0.022(1) Uani 1.00 d . . .
C33 C -0.5007(5) 0.4223(3) 0.3605(1) 0.022(1) Uani 1.00 d . . .
C34 C -0.4214(5) 0.4708(3) 0.3928(1) 0.023(1) Uani 1.00 d . . .
C35 C -0.5115(5) 0.4887(3) 0.4229(1) 0.023(1) Uani 1.00 d . . .
C36 C -0.6488(5) 0.4508(3) 0.4095(1) 0.024(1) Uani 1.00 d . . .
C37 C -0.6418(5) 0.4098(3) 0.3712(1) 0.023(1) Uani 1.00 d . . .
C38 C -0.1464(5) 0.3736(3) 0.4886(1) 0.026(1) Uani 1.00 d . . .
C39 C -0.1116(5) 0.2891(3) 0.5026(1) 0.027(1) Uani 1.00 d . . .
C40 C -0.2007(5) 0.2674(3) 0.5325(1) 0.029(1) Uani 1.00 d . . .
C41 C -0.2928(5) 0.3369(3) 0.5370(1) 0.028(1) Uani 1.00 d . . .
C42 C -0.2606(5) 0.4022(3) 0.5098(1) 0.026(1) Uani 1.00 d . . .
C43 C -0.1949(7) 0.1149(3) 0.3916(2) 0.045(2) Uani 1.00 d . . .
C44 C -0.1243(6) 0.1078(3) 0.4319(2) 0.045(2) Uani 1.00 d . . .
C45 C -0.2051(7) 0.0558(3) 0.4539(2) 0.041(1) Uani 1.00 d . . .
C46 C -0.3292(6) 0.0290(3) 0.4272(2) 0.034(1) Uani 1.00 d . . .
C47 C -0.3232(6) 0.0655(3) 0.3884(2) 0.037(1) Uani 1.00 d . . .
C48 C -0.7335(5) 0.1768(3) 0.4777(2) 0.027(1) Uani 1.00 d . . .
C49 C -0.6836(5) 0.1069(3) 0.4559(2) 0.027(1) Uani 1.00 d . . .
C50 C -0.7084(5) 0.1257(3) 0.4131(2) 0.031(1) Uani 1.00 d . . .
C51 C -0.7707(5) 0.2074(4) 0.4080(2) 0.032(1) Uani 1.00 d . . .
C52 C -0.7862(5) 0.2396(3) 0.4475(2) 0.028(1) Uani 1.00 d . . .
C53 C -0.4474(6) 0.3901(4) 0.3225(1) 0.035(1) Uani 1.00 d . . .
C54 C -0.0750(6) 0.4244(4) 0.4587(2) 0.039(1) Uani 1.00 d . . .
C55 C -0.1285(9) 0.1680(5) 0.3623(2) 0.064(2) Uani 1.00 d . . .
C56 C -0.7286(6) 0.1851(3) 0.5232(2) 0.036(1) Uani 1.00 d . . .
H1 H -0.0684 0.6976 0.8490 0.0251 Uiso 1.00 calc . . .
H2 H 0.1609 0.7685 0.8798 0.0251 Uiso 1.00 calc . . .
H3 H -0.2384 0.2959 0.4008 0.0251 Uiso 1.00 calc . . .
H4 H -0.4778 0.2245 0.3696 0.0251 Uiso 1.00 calc . . .
H5 H 0.0105 0.4943 0.8224 0.0429 Uiso 1.00 calc . . .
H6 H 0.2338 0.5044 0.7862 0.0534 Uiso 1.00 calc . . .
H7 H 0.4304 0.5816 0.8336 0.0428 Uiso 1.00 calc . . .
H8 H 0.3287 0.6209 0.8990 0.0301 Uiso 1.00 calc . . .
H9 H -0.2992 0.7827 0.7551 0.0321 Uiso 1.00 calc . . .
H10 H -0.1353 0.8178 0.7011 0.0337 Uiso 1.00 calc . . .
H11 H 0.0148 0.6865 0.6914 0.0343 Uiso 1.00 calc . . .
H12 H -0.0571 0.5688 0.7383 0.0298 Uiso 1.00 calc . . .
H13 H 0.0721 0.9288 0.8996 0.0271 Uiso 1.00 calc . . .
H14 H 0.0811 1.0163 0.8347 0.0293 Uiso 1.00 calc . . .
H15 H -0.1475 0.9866 0.7854 0.0293 Uiso 1.00 calc . . .
H16 H -0.3003 0.8811 0.8190 0.0268 Uiso 1.00 calc . . .
H17 H 0.3059 0.9647 0.7938 0.0320 Uiso 1.00 calc . . .
H18 H 0.3598 0.9055 0.8664 0.0358 Uiso 1.00 calc . . .
H19 H 0.4704 0.7574 0.8625 0.0361 Uiso 1.00 calc . . .
H20 H 0.4854 0.7261 0.7868 0.0363 Uiso 1.00 calc . . .
H21 H 0.0817 0.6001 0.9272 0.0502 Uiso 1.00 calc . . .
H22 H -0.0501 0.6018 0.8926 0.0502 Uiso 1.00 calc . . .
H23 H 0.0053 0.5154 0.9121 0.0502 Uiso 1.00 calc . . .
H24 H -0.3500 0.6440 0.7982 0.0452 Uiso 1.00 calc . . .
H25 H -0.3292 0.5606 0.7741 0.0452 Uiso 1.00 calc . . .
H26 H -0.2127 0.5887 0.8101 0.0452 Uiso 1.00 calc . . .
H27 H -0.1929 0.8562 0.9261 0.0406 Uiso 1.00 calc . . .
H28 H -0.2744 0.8004 0.8912 0.0406 Uiso 1.00 calc . . .
H29 H -0.1152 0.7797 0.9086 0.0406 Uiso 1.00 calc . . .
H30 H 0.4810 0.8544 0.7205 0.0508 Uiso 1.00 calc . . .
H31 H 0.3279 0.8141 0.7142 0.0508 Uiso 1.00 calc . . .
H32 H 0.3459 0.9123 0.7193 0.0508 Uiso 1.00 calc . . .
H33 H -0.3224 0.4885 0.3939 0.0283 Uiso 1.00 calc . . .
H34 H -0.4860 0.5215 0.4475 0.0269 Uiso 1.00 calc . . .
H35 H -0.7318 0.4536 0.4236 0.0294 Uiso 1.00 calc . . .
H36 H -0.7192 0.3794 0.3550 0.0283 Uiso 1.00 calc . . .
H37 H -0.0382 0.2536 0.4937 0.0329 Uiso 1.00 calc . . .
H38 H -0.1978 0.2148 0.5476 0.0349 Uiso 1.00 calc . . .
H39 H -0.3634 0.3401 0.5556 0.0332 Uiso 1.00 calc . . .
H40 H -0.3066 0.4571 0.5067 0.0315 Uiso 1.00 calc . . .
H41 H -0.0342 0.1345 0.4426 0.0532 Uiso 1.00 calc . . .
H42 H -0.1805 0.0398 0.4825 0.0494 Uiso 1.00 calc . . .
H43 H -0.4030 -0.0084 0.4343 0.0407 Uiso 1.00 calc . . .
H44 H -0.3915 0.0571 0.3640 0.0434 Uiso 1.00 calc . . .
H45 H -0.6415 0.0550 0.4681 0.0327 Uiso 1.00 calc . . .
H46 H -0.6870 0.0888 0.3914 0.0383 Uiso 1.00 calc . . .
H47 H -0.8012 0.2356 0.3822 0.0391 Uiso 1.00 calc . . .
H48 H -0.8277 0.2936 0.4531 0.0340 Uiso 1.00 calc . . .
H49 H -0.4527 0.3291 0.3216 0.0433 Uiso 1.00 calc . . .
H50 H -0.5053 0.4125 0.2987 0.0433 Uiso 1.00 calc . . .
H51 H -0.3497 0.4070 0.3223 0.0433 Uiso 1.00 calc . . .
H52 H -0.0026 0.3908 0.4484 0.0481 Uiso 1.00 calc . . .
H53 H -0.1445 0.4416 0.4359 0.0481 Uiso 1.00 calc . . .
H54 H -0.0310 0.4742 0.4716 0.0481 Uiso 1.00 calc . . .
H55 H -0.0339 0.1479 0.3592 0.0730 Uiso 1.00 calc . . .
H56 H -0.1858 0.1691 0.3358 0.0730 Uiso 1.00 calc . . .
H57 H -0.1181 0.2266 0.3720 0.0730 Uiso 1.00 calc . . .
H58 H -0.6890 0.1349 0.5366 0.0439 Uiso 1.00 calc . . .
H59 H -0.6690 0.2330 0.5329 0.0439 Uiso 1.00 calc . . .
H60 H -0.8230 0.1944 0.5297 0.0439 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 FE2 2.5119(8) . . yes
FE1 FE4 2.4792(9) . . yes
FE1 C1 1.969(4) . . yes
FE1 C2 1.965(4) . . yes
FE1 C3 1.899(4) . . yes
FE1 C5 2.101(4) . . yes
FE1 C6 2.101(5) . . yes
FE1 C7 2.088(5) . . yes
FE1 C8 2.086(5) . . yes
FE1 C9 2.085(4) . . yes
FE2 FE3 2.5025(8) . . yes
FE2 FE4 2.5837(8) . . yes
FE2 C1 1.937(4) . . yes
FE2 C3 2.048(4) . . yes
FE2 C4 2.065(4) . . yes
FE2 C10 2.124(4) . . yes
FE2 C11 2.108(4) . . yes
FE2 C12 2.121(4) . . yes
FE2 C13 2.115(4) . . yes
FE2 C14 2.109(4) . . yes
FE3 FE4 2.4995(8) . . yes
FE3 C1 1.971(4) . . yes
FE3 C2 1.964(4) . . yes
FE3 C4 1.909(4) . . yes
FE3 C15 2.114(4) . . yes
FE3 C16 2.094(4) . . yes
FE3 C17 2.088(4) . . yes
FE3 C18 2.093(4) . . yes
FE3 C19 2.112(4) . . yes
FE4 C2 1.941(4) . . yes
FE4 C3 2.047(4) . . yes
FE4 C4 2.042(4) . . yes
FE4 C20 2.157(4) . . yes
FE4 C21 2.115(4) . . yes
FE4 C22 2.092(4) . . yes
FE4 C23 2.084(4) . . yes
FE4 C24 2.110(4) . . yes
FE5 FE6 2.4908(8) . . yes
FE5 FE8 2.4792(8) . . yes
FE5 C29 1.965(4) . . yes
FE5 C30 1.967(4) . . yes
FE5 C31 1.900(4) . . yes
FE5 C33 2.114(4) . . yes
FE5 C34 2.090(4) . . yes
FE5 C35 2.074(4) . . yes
FE5 C36 2.069(4) . . yes
FE5 C37 2.088(4) . . yes
FE6 FE7 2.4913(8) . . yes
FE6 FE8 2.5893(8) . . yes
FE6 C29 1.951(4) . . yes
FE6 C31 2.042(4) . . yes
FE6 C32 2.072(4) . . yes
FE6 C38 2.139(4) . . yes
FE6 C39 2.102(4) . . yes
FE6 C40 2.095(4) . . yes
FE6 C41 2.107(4) . . yes
FE6 C42 2.113(4) . . yes
FE7 FE8 2.4816(8) . . yes
FE7 C29 1.972(4) . . yes
FE7 C30 1.958(4) . . yes
FE7 C32 1.902(4) . . yes
FE7 C43 2.076(5) . . yes
FE7 C44 2.088(5) . . yes
FE7 C45 2.085(5) . . yes
FE7 C46 2.074(5) . . yes
FE7 C47 2.074(5) . . yes
FE8 C30 1.942(4) . . yes
FE8 C31 2.061(4) . . yes
FE8 C32 2.033(4) . . yes
FE8 C48 2.142(4) . . yes
FE8 C49 2.121(4) . . yes
FE8 C50 2.108(5) . . yes
FE8 C51 2.088(4) . . yes
FE8 C52 2.095(4) . . yes
O1 C3 1.201(5) . . yes
O2 C4 1.201(5) . . yes
O3 C31 1.202(5) . . yes
O4 C32 1.206(5) . . yes
C1 C2 1.504(6) . . yes
C5 C6 1.405(7) . . yes
C5 C9 1.433(7) . . yes
C5 C25 1.493(8) . . yes
C6 C7 1.415(9) . . yes
C7 C8 1.422(8) . . yes
C8 C9 1.410(7) . . yes
C10 C11 1.422(6) . . yes
C10 C14 1.421(6) . . yes
C10 C26 1.499(7) . . yes
C11 C12 1.428(7) . . yes
C12 C13 1.404(7) . . yes
C13 C14 1.426(7) . . yes
C15 C16 1.435(6) . . yes
C15 C19 1.422(6) . . yes
C15 C27 1.493(6) . . yes
C16 C17 1.410(6) . . yes
C17 C18 1.417(6) . . yes
C18 C19 1.413(6) . . yes
C20 C21 1.421(7) . . yes
C20 C24 1.412(7) . . yes
C20 C28 1.493(7) . . yes
C21 C22 1.417(7) . . yes
C22 C23 1.416(7) . . yes
C23 C24 1.423(7) . . yes
C29 C30 1.500(5) . . yes
C33 C34 1.423(6) . . yes
C33 C37 1.426(6) . . yes
C33 C53 1.494(6) . . yes
C34 C35 1.412(6) . . yes
C35 C36 1.426(7) . . yes
C36 C37 1.422(6) . . yes
C38 C39 1.420(7) . . yes
C38 C42 1.426(7) . . yes
C38 C54 1.493(7) . . yes
C39 C40 1.415(7) . . yes
C40 C41 1.407(7) . . yes
C41 C42 1.415(7) . . yes
C43 C44 1.397(9) . . yes
C43 C47 1.418(8) . . yes
C43 C55 1.473(9) . . yes
C44 C45 1.381(9) . . yes
C45 C46 1.413(8) . . yes
C46 C47 1.404(8) . . yes
C48 C49 1.421(6) . . yes
C48 C52 1.433(7) . . yes
C48 C56 1.490(7) . . yes
C49 C50 1.422(7) . . yes
C50 C51 1.404(7) . . yes
C51 C52 1.416(7) . . yes
