
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_POHYUH
_audit_creation_date 2009-03-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD POHYUH
_database_code_depnum_ccdc_archive 'CCDC 663308'
_chemical_formula_sum 'C26 H22 Fe3 N2 O12 S2'
_chemical_formula_moiety
;
C26 H22 Fe3 N2 O12 S2
;
_journal_coden_Cambridge 1290
_journal_year 2008
_journal_page_first 4530
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"X.de Hatten"
"E.Bothe"
"K.Merz"
"I.Huc"
"N.Metzler-Nolte"
_chemical_name_systematic
;
(μ₂-N,N'-(1,1'-ferrocenoyl)bis(L-cysteine methyl 
ester-S,S))-bis(tricarbonyl-iron)
;
_cell_volume   1516.966
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.721
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'toluene/heptane'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0453
_refine_ls_wR_factor_gt 0.0453
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 11.9081(8)
_cell_length_b 9.9174(5)
_cell_length_c 13.5225(9)
_cell_angle_alpha 90
_cell_angle_beta 108.213(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.68999(5) 0.43841(6) 0.81505(5)
Fe2 Fe 0.77934(6) 0.61500(6) 1.39813(5)
Fe3 Fe 0.76624(6) 0.37677(6) 1.33131(5)
S1 S 0.67944(10) 0.55336(11) 1.23395(9)
S2 S 0.92613(10) 0.51028(11) 1.35464(9)
O1 O 0.2850(3) 0.4394(3) 1.1480(2)
O2 O 0.2820(2) 0.4393(3) 0.9814(2)
C1 C 0.8599(4) 0.4469(5) 0.8139(4)
H1 H 0.89950 0.52740 0.79500
C2 C 0.6473(4) 0.6364(5) 1.4330(3)
C3 C 1.1152(4) 0.4273(5) 1.2634(3)
N1 N 0.9518(3) 0.4369(4) 1.1006(3)
H2 H 0.93550 0.35160 1.10800
O3 O 0.9260(3) 0.6221(3) 0.9989(2)
C4 C 0.7910(4) 0.2916(4) 0.9077(3)
H3 H 0.77330 0.24340 0.96600
O4 O 1.1167(3) 0.3058(3) 1.2606(3)
O5 O 0.5628(3) 0.6489(3) 1.4549(3)
O6 O 0.5593(3) 0.3066(3) 1.3933(3)
C5 C 0.3350(4) 0.4449(4) 1.0831(3)
O7 O 1.1924(3) 0.5049(3) 1.3326(3)
O8 O 0.9327(3) 0.5734(3) 1.6140(3)
C6 C 0.6225(4) 0.6245(5) 0.7668(4)
H4 H 0.66620 0.70080 0.74710
C7 C 0.5169(4) 0.4146(4) 0.9495(3)
C8 C 0.5472(4) 0.4793(4) 0.8620(4)
N2 N 0.5064(3) 0.4980(4) 1.0235(3)
H5 H 0.507(4) 0.572(4) 1.014(3)
O9 O 0.5012(3) 0.2904(3) 0.9535(2)
C9 C 0.6172(4) 0.5976(4) 0.8679(4)
H6 H 0.65560 0.65170 0.93200
C10 C 1.0232(4) 0.5168(4) 1.1888(4)
H7 H 1.06750 0.58390 1.16010
C11 C 0.1542(4) 0.4276(5) 0.9472(4)
H8 H 0.12470 0.42410 0.87100
H9 H 0.12010 0.50580 0.97170
H10 H 0.13140 0.34500 0.97590
C12 C 0.8713(4) 0.5924(5) 1.5325(4)
C13 C 0.5111(4) 0.4342(5) 0.7570(3)
H11 H 0.46160 0.35280 0.72950
C14 C 0.6385(5) 0.3313(4) 1.3648(4)
O10 O 0.8310(3) 0.8990(3) 1.3624(3)
C15 C 0.8112(4) 0.7896(5) 1.3772(4)
C16 C 1.2865(4) 0.4350(6) 1.4092(4)
H12 H 1.33840 0.50080 1.45580
H13 H 1.33220 0.38200 1.37410
H14 H 1.25270 0.37470 1.44990
C17 C 0.9497(4) 0.5973(4) 1.2428(4)
H15 H 0.87180 0.61750 1.19140
H16 H 0.98980 0.68420 1.26670
C18 C 0.7680(5) 0.2558(5) 1.2299(4)
C19 C 0.7557(4) 0.2514(4) 0.8014(4)
H17 H 0.70770 0.16980 0.77170
C20 C 0.5190(4) 0.5485(5) 1.2024(3)
H18 H 0.49720 0.51540 1.26290
H19 H 0.48590 0.64020 1.18490
O11 O 0.9040(3) 0.2350(4) 1.5198(3)
O12 O 0.7695(4) 0.1829(4) 1.1673(3)
C21 C 0.9119(4) 0.4996(5) 1.0074(4)
C22 C 0.4691(4) 0.4541(4) 1.1092(3)
H20 H 0.50260 0.36220 1.13010
C23 C 0.7984(4) 0.3463(4) 0.7449(4)
H21 H 0.78610 0.34350 0.66830
C24 C 0.8521(4) 0.2868(5) 1.4446(4)
C25 C 0.5569(4) 0.5235(4) 0.6985(4)
H22 H 0.54600 0.51650 0.62230
C26 C 0.8569(4) 0.4141(4) 0.9154(3)
#END
