#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:16:49 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062207.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_4062207
loop_
_publ_author_name
'Wang, Baiquan'
'Zhu, Bolin'
'Zhang, Jianyong'
'Xu, Shansheng'
'Zhou, Xiuzhong'
'Weng, Linhong'
_publ_section_title
;
 Reactions of Doubly Bridged Bis(cyclopentadienes) with Iron Pentacarbonyl
;
_journal_coden_ASTM              ORGND7
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5543
_journal_page_last               5555
_journal_paper_doi               10.1021/om030364a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C25 H30 Fe2 O4'
_chemical_formula_weight         506.19
_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                90.00
_cell_angle_beta                 106.116(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.743(6)
_cell_length_b                   13.562(5)
_cell_length_c                   19.554(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4775(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.408
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.48174(3) 0.13536(4) 0.33756(3) 0.03163(17) Uani 1 1 d . . .
Fe2 Fe 0.54932(3) 0.18444(4) 0.24994(3) 0.03470(18) Uani 1 1 d . . .
Fe3 Fe 1.02910(3) 0.36415(4) 0.27884(3) 0.03696(18) Uani 1 1 d . . .
Fe4 Fe 0.96912(3) 0.41079(4) 0.15279(3) 0.03690(18) Uani 1 1 d . . .
O1 O 0.5829(2) 0.1751(3) 0.47599(19) 0.0730(11) Uani 1 1 d . . .
O2 O 0.59611(17) -0.0026(2) 0.32397(17) 0.0514(9) Uani 1 1 d . . .
O3 O 0.49565(18) 0.3474(2) 0.31987(18) 0.0576(10) Uani 1 1 d . . .
O4 O 0.6908(2) 0.2661(3) 0.3284(2) 0.0888(14) Uani 1 1 d . . .
O5 O 1.1763(2) 0.2953(3) 0.2815(2) 0.0761(12) Uani 1 1 d . . .
O6 O 1.08819(18) 0.5424(2) 0.22954(17) 0.0572(9) Uani 1 1 d . . .
O7 O 0.97179(19) 0.2007(2) 0.18178(19) 0.0632(10) Uani 1 1 d . . .
O8 O 1.0745(2) 0.3483(3) 0.0778(2) 0.0934(14) Uani 1 1 d . . .
C1 C 0.5429(3) 0.1587(3) 0.4213(3) 0.0443(12) Uani 1 1 d . . .
C2 C 0.5626(2) 0.0706(3) 0.3105(2) 0.0374(11) Uani 1 1 d . . .
C3 C 0.5048(2) 0.2639(3) 0.3096(2) 0.0370(11) Uani 1 1 d . . .
C4 C 0.6348(3) 0.2320(4) 0.2979(3) 0.0522(14) Uani 1 1 d . . .
C5 C 0.3844(2) 0.1077(3) 0.2524(2) 0.0296(10) Uani 1 1 d . . .
C6 C 0.3661(2) 0.1665(3) 0.3056(2) 0.0343(11) Uani 1 1 d . . .
H6 H 0.3452 0.2291 0.2984 0.041 Uiso 1 1 calc R . .
C7 C 0.3844(2) 0.1156(3) 0.3705(2) 0.0289(10) Uani 1 1 d . . .
C8 C 0.4142(2) 0.0225(3) 0.3584(2) 0.0319(10) Uani 1 1 d . . .
H8 H 0.4312 -0.0265 0.3923 0.038 Uiso 1 1 calc R . .
C9 C 0.4135(2) 0.0178(3) 0.2864(2) 0.0325(10) Uani 1 1 d . . .
H9 H 0.4294 -0.0355 0.2646 0.039 Uiso 1 1 calc R . .
C10 C 0.3752(2) 0.1351(3) 0.1754(2) 0.0381(11) Uani 1 1 d . . .
C11 C 0.3417(2) 0.0481(3) 0.1273(2) 0.0529(14) Uani 1 1 d . . .
H11A H 0.3721 -0.0093 0.1420 0.079 Uiso 1 1 calc R . .
H11B H 0.3395 0.0637 0.0789 0.079 Uiso 1 1 calc R . .
H11C H 0.2925 0.0353 0.1309 0.079 Uiso 1 1 calc R . .
C12 C 0.3234(2) 0.2252(3) 0.1554(2) 0.0557(14) Uani 1 1 d . . .
H12A H 0.2762 0.2102 0.1631 0.084 Uiso 1 1 calc R . .
H12B H 0.3166 0.2412 0.1061 0.084 Uiso 1 1 calc R . .
H12C H 0.3453 0.2805 0.1844 0.084 Uiso 1 1 calc R . .
C13 C 0.3640(2) 0.1470(3) 0.4373(2) 0.0381(11) Uani 1 1 d . . .
C14 C 0.2825(2) 0.1208(4) 0.4255(3) 0.0617(15) Uani 1 1 d . . .
H14A H 0.2530 0.1556 0.3847 0.093 Uiso 1 1 calc R . .
H14B H 0.2673 0.1392 0.4668 0.093 Uiso 1 1 calc R . .
H14C H 0.2760 0.0511 0.4178 0.093 Uiso 1 1 calc R . .
C15 C 0.4095(3) 0.0910(4) 0.5033(2) 0.0591(14) Uani 1 1 d . . .
H15A H 0.4047 0.0214 0.4945 0.089 Uiso 1 1 calc R . .
H15B H 0.3913 0.1072 0.5433 0.089 Uiso 1 1 calc R . .
H15C H 0.4608 0.1096 0.5134 0.089 Uiso 1 1 calc R . .
C16 C 0.3747(3) 0.2575(3) 0.4495(3) 0.0661(16) Uani 1 1 d . . .
H16A H 0.4258 0.2741 0.4551 0.099 Uiso 1 1 calc R . .
H16B H 0.3611 0.2757 0.4916 0.099 Uiso 1 1 calc R . .
H16C H 0.3438 0.2923 0.4093 0.099 Uiso 1 1 calc R . .
C17 C 0.4514(2) 0.1604(3) 0.1653(2) 0.0334(11) Uani 1 1 d . . .
C18 C 0.5071(2) 0.0917(3) 0.1603(2) 0.0356(11) Uani 1 1 d . . .
H18 H 0.5024 0.0199 0.1624 0.043 Uiso 1 1 calc R . .
C19 C 0.5705(2) 0.1418(3) 0.1528(2) 0.0389(11) Uani 1 1 d . . .
C20 C 0.5524(3) 0.2453(3) 0.1527(2) 0.0421(12) Uani 1 1 d . . .
H20 H 0.5845 0.2997 0.1467 0.050 Uiso 1 1 calc R . .
C21 C 0.4807(3) 0.2554(3) 0.1601(2) 0.0409(12) Uani 1 1 d . . .
H21 H 0.4545 0.3178 0.1605 0.049 Uiso 1 1 calc R . .
C22 C 0.6369(3) 0.0959(3) 0.1358(3) 0.0504(13) Uani 1 1 d . . .
C23 C 0.6124(3) 0.0623(4) 0.0585(3) 0.095(2) Uani 1 1 d . . .
H23A H 0.5726 0.0155 0.0522 0.142 Uiso 1 1 calc R . .
H23B H 0.6535 0.0319 0.0462 0.142 Uiso 1 1 calc R . .
H23C H 0.5956 0.1182 0.0282 0.142 Uiso 1 1 calc R . .
C24 C 0.6998(3) 0.1708(4) 0.1449(4) 0.094(2) Uani 1 1 d . . .
H24A H 0.6824 0.2266 0.1146 0.141 Uiso 1 1 calc R . .
H24B H 0.7407 0.1408 0.1322 0.141 Uiso 1 1 calc R . .
H24C H 0.7157 0.1922 0.1936 0.141 Uiso 1 1 calc R . .
C25 C 0.6650(3) 0.0067(4) 0.1824(3) 0.0818(19) Uani 1 1 d . . .
H25A H 0.6814 0.0268 0.2314 0.123 Uiso 1 1 calc R . .
H25B H 0.7058 -0.0225 0.1689 0.123 Uiso 1 1 calc R . .
H25C H 0.6257 -0.0407 0.1764 0.123 Uiso 1 1 calc R . .
C26 C 1.1174(3) 0.3208(3) 0.2806(3) 0.0500(13) Uani 1 1 d . . .
C27 C 1.0490(2) 0.4742(3) 0.2239(2) 0.0390(12) Uani 1 1 d . . .
C28 C 0.9842(2) 0.2839(4) 0.1975(2) 0.0434(12) Uani 1 1 d . . .
C29 C 1.0323(3) 0.3739(4) 0.1065(3) 0.0557(14) Uani 1 1 d . . .
C30 C 0.9332(2) 0.4139(3) 0.3077(2) 0.0334(11) Uani 1 1 d . . .
C31 C 0.9972(2) 0.4646(3) 0.3488(2) 0.0342(11) Uani 1 1 d . . .
H31 H 1.0037 0.5326 0.3493 0.041 Uiso 1 1 calc R . .
C32 C 1.0492(2) 0.3969(3) 0.3888(2) 0.0387(11) Uani 1 1 d . . .
C33 C 1.0156(3) 0.3019(3) 0.3727(3) 0.0486(13) Uani 1 1 d . . .
H33 H 1.0370 0.2425 0.3916 0.058 Uiso 1 1 calc R . .
C34 C 0.9458(3) 0.3124(3) 0.3241(3) 0.0457(13) Uani 1 1 d . . .
H34 H 0.9130 0.2614 0.3055 0.055 Uiso 1 1 calc R . .
C35 C 0.8647(2) 0.4597(3) 0.2565(2) 0.0361(11) Uani 1 1 d . . .
C36 C 0.8529(2) 0.5649(3) 0.2808(2) 0.0537(14) Uani 1 1 d . . .
H36A H 0.8943 0.6055 0.2791 0.081 Uiso 1 1 calc R . .
H36B H 0.8489 0.5630 0.3287 0.081 Uiso 1 1 calc R . .
H36C H 0.8081 0.5919 0.2499 0.081 Uiso 1 1 calc R . .
C37 C 0.7956(2) 0.3988(4) 0.2566(3) 0.0675(16) Uani 1 1 d . . .
H37A H 0.7528 0.4265 0.2231 0.101 Uiso 1 1 calc R . .
H37B H 0.7884 0.4000 0.3034 0.101 Uiso 1 1 calc R . .
H37C H 0.8023 0.3320 0.2435 0.101 Uiso 1 1 calc R . .
C38 C 1.1205(3) 0.4213(4) 0.4450(3) 0.0507(13) Uani 1 1 d . . .
C39 C 1.0989(3) 0.4614(5) 0.5099(3) 0.102(2) Uani 1 1 d . . .
H39A H 1.0700 0.5204 0.4968 0.152 Uiso 1 1 calc R . .
H39B H 1.1430 0.4760 0.5473 0.152 Uiso 1 1 calc R . .
H39C H 1.0701 0.4128 0.5262 0.152 Uiso 1 1 calc R . .
C40 C 1.1640(3) 0.5001(4) 0.4190(3) 0.0738(17) Uani 1 1 d . . .
H40A H 1.1807 0.4745 0.3803 0.111 Uiso 1 1 calc R . .
H40B H 1.2061 0.5193 0.4572 0.111 Uiso 1 1 calc R . .
H40C H 1.1327 0.5563 0.4030 0.111 Uiso 1 1 calc R . .
C41 C 1.1679(3) 0.3293(4) 0.4671(3) 0.097(2) Uani 1 1 d . . .
H41A H 1.1411 0.2819 0.4868 0.146 Uiso 1 1 calc R . .
H41B H 1.2132 0.3465 0.5021 0.146 Uiso 1 1 calc R . .
H41C H 1.1793 0.3015 0.4262 0.146 Uiso 1 1 calc R . .
C42 C 0.8743(2) 0.4633(3) 0.1816(2) 0.0327(10) Uani 1 1 d . . .
C43 C 0.8521(2) 0.3904(3) 0.1280(2) 0.0398(12) Uani 1 1 d . . .
H43 H 0.8287 0.3314 0.1329 0.048 Uiso 1 1 calc R . .
C44 C 0.8705(2) 0.4207(3) 0.0660(2) 0.0424(12) Uani 1 1 d . . .
C45 C 0.9060(2) 0.5149(3) 0.0827(2) 0.0437(12) Uani 1 1 d . . .
H45 H 0.9252 0.5525 0.0522 0.052 Uiso 1 1 calc R . .
C46 C 0.9069(2) 0.5411(3) 0.1519(2) 0.0388(11) Uani 1 1 d . . .
H46 H 0.9258 0.5995 0.1747 0.047 Uiso 1 1 calc R . .
C47 C 0.8466(3) 0.3715(4) -0.0061(3) 0.0590(14) Uani 1 1 d . . .
C48 C 0.7730(4) 0.4188(5) -0.0456(3) 0.137(3) Uani 1 1 d . . .
H48A H 0.7374 0.4088 -0.0191 0.206 Uiso 1 1 calc R . .
H48B H 0.7550 0.3891 -0.0918 0.206 Uiso 1 1 calc R . .
H48C H 0.7801 0.4881 -0.0508 0.206 Uiso 1 1 calc R . .
C49 C 0.8384(4) 0.2613(4) 0.0008(3) 0.121(3) Uani 1 1 d . . .
H49A H 0.8841 0.2343 0.0298 0.182 Uiso 1 1 calc R . .
H49B H 0.8265 0.2316 -0.0456 0.182 Uiso 1 1 calc R . .
H49C H 0.7993 0.2481 0.0225 0.182 Uiso 1 1 calc R . .
C50 C 0.9007(4) 0.3899(5) -0.0494(3) 0.116(3) Uani 1 1 d . . .
H50A H 0.9113 0.4592 -0.0494 0.174 Uiso 1 1 calc R . .
H50B H 0.8793 0.3680 -0.0974 0.174 Uiso 1 1 calc R . .
H50C H 0.9459 0.3544 -0.0289 0.174 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 C1 1.747(5) . ?
Fe1 C3 1.912(4) . ?
Fe1 C2 1.948(4) . ?
Fe1 C8 2.096(4) . ?
Fe1 C9 2.114(4) . ?
Fe1 C7 2.114(4) . ?
Fe1 C6 2.124(4) . ?
Fe1 C5 2.134(4) . ?
Fe1 Fe2 2.4876(10) . ?
Fe2 C4 1.740(5) . ?
Fe2 C2 1.919(5) . ?
Fe2 C3 1.938(5) . ?
Fe2 C20 2.088(4) . ?
Fe2 C21 2.100(4) . ?
Fe2 C18 2.123(4) . ?
Fe2 C19 2.126(4) . ?
Fe2 C17 2.128(4) . ?
Fe3 C26 1.749(5) . ?
Fe3 C28 1.918(5) . ?
Fe3 C27 1.934(5) . ?
Fe3 C33 2.098(5) . ?
Fe3 C34 2.116(4) . ?
Fe3 C32 2.124(5) . ?
Fe3 C31 2.131(4) . ?
Fe3 C30 2.137(4) . ?
Fe3 Fe4 2.4902(12) . ?
Fe4 C29 1.752(5) . ?
Fe4 C28 1.915(5) . ?
Fe4 C27 1.939(5) . ?
Fe4 C45 2.091(4) . ?
Fe4 C46 2.114(4) . ?
Fe4 C43 2.129(4) . ?
Fe4 C42 2.130(4) . ?
Fe4 C44 2.138(4) . ?
O1 C1 1.145(5) . ?
O2 C2 1.166(4) . ?
O3 C3 1.172(4) . ?
O4 C4 1.150(5) . ?
O5 C26 1.151(5) . ?
O6 C27 1.167(5) . ?
O7 C28 1.176(5) . ?
O8 C29 1.145(5) . ?
C5 C9 1.424(5) . ?
C5 C6 1.426(5) . ?
C5 C10 1.512(5) . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.426(5) . ?
C7 C13 1.519(5) . ?
C8 C9 1.405(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.531(6) . ?
C10 C17 1.534(6) . ?
C10 C12 1.542(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C16 1.521(6) . ?
C13 C14 1.522(6) . ?
C13 C15 1.536(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C21 1.414(5) . ?
C17 C18 1.423(5) . ?
C18 C19 1.410(5) . ?
C18 H18 0.9800 . ?
C19 C20 1.445(5) . ?
C19 C22 1.510(6) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9800 . ?
C21 H21 0.9800 . ?
C22 C25 1.518(6) . ?
C22 C23 1.524(7) . ?
C22 C24 1.528(6) . ?
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 . ?
C30 C34 1.418(6) . ?
C30 C31 1.422(5) . ?
C30 C35 1.524(6) . ?
C31 C32 1.407(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.429(6) . ?
C32 C38 1.514(6) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C42 1.525(6) . ?
C35 C37 1.538(6) . ?
C35 C36 1.539(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C40 1.515(6) . ?
C38 C41 1.522(6) . ?
C38 C39 1.534(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.416(5) . ?
C42 C46 1.422(5) . ?
C43 C44 1.410(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.434(6) . ?
C44 C47 1.512(6) . ?
C45 C46 1.394(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C50 1.511(7) . ?
C47 C49 1.512(7) . ?
C47 C48 1.524(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
