#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100881.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_4100881
loop_
_publ_author_name
'van der Vlugt, Jarl Ivar'
'Rauchfuss, Thomas B.'
'Wilson, Scott R.'
_publ_section_title
;
 g27ca
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
;
C14 H32 Fe2 O3 P3 S2, F6 P
;
_chemical_formula_sum            'C14 H32 F6 Fe2 O3 P4 S2'
_chemical_formula_weight         662.10
_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                 110.333(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.839(5)
_cell_length_b                   18.496(8)
_cell_length_c                   14.483(6)
_cell_measurement_temperature    223(2)
_cell_volume                     2723(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.615
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100881
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
C1 C 0.7382(4) 0.04748(19) 0.7833(3) 0.0434(9) Uani 1 1 d . . .
C2 C 1.0542(3) 0.20706(18) 0.7518(2) 0.0328(8) Uani 1 1 d . . .
C3 C 1.1139(4) -0.05431(19) 0.8132(3) 0.0477(10) Uani 1 1 d . . .
H3A H 1.2036 -0.0620 0.8593 0.057 Uiso 1 1 calc R . .
H3B H 1.0668 -0.1004 0.8050 0.057 Uiso 1 1 calc R . .
C4 C 1.1194(4) -0.03006(18) 0.7135(3) 0.0487(10) Uani 1 1 d . . .
H4A H 1.0814 -0.0679 0.6645 0.058 Uiso 1 1 calc R . .
H4B H 1.2114 -0.0236 0.7191 0.058 Uiso 1 1 calc R . .
C5 C 0.8113(4) -0.0464(2) 0.6829(3) 0.0475(10) Uani 1 1 d . . .
C6 C 0.7217(5) 0.0366(2) 0.4785(3) 0.0627(12) Uani 1 1 d . . .
H6A H 0.6645 0.0600 0.4191 0.094 Uiso 1 1 calc R . .
H6B H 0.6871 -0.0108 0.4844 0.094 Uiso 1 1 calc R . .
H6C H 0.8092 0.0316 0.4752 0.094 Uiso 1 1 calc R . .
C7 C 0.7792(4) 0.1786(2) 0.5553(3) 0.0529(10) Uani 1 1 d . . .
H7A H 0.7166 0.1949 0.4929 0.079 Uiso 1 1 calc R . .
H7B H 0.8659 0.1751 0.5503 0.079 Uiso 1 1 calc R . .
H7C H 0.7814 0.2128 0.6066 0.079 Uiso 1 1 calc R . .
C8 C 0.5588(4) 0.1034(2) 0.5712(3) 0.0673(12) Uani 1 1 d . . .
H8A H 0.5121 0.1250 0.5076 0.101 Uiso 1 1 calc R . .
H8B H 0.5526 0.1349 0.6230 0.101 Uiso 1 1 calc R . .
H8C H 0.5199 0.0569 0.5756 0.101 Uiso 1 1 calc R . .
C9 C 1.1739(4) 0.1359(2) 1.0617(2) 0.0476(10) Uani 1 1 d . . .
H9A H 1.1611 0.1604 1.1169 0.071 Uiso 1 1 calc R . .
H9B H 1.2628 0.1445 1.0630 0.071 Uiso 1 1 calc R . .
H9C H 1.1603 0.0844 1.0662 0.071 Uiso 1 1 calc R . .
C10 C 1.0735(4) 0.26844(18) 0.9596(3) 0.0525(11) Uani 1 1 d . . .
H10A H 1.0675 0.2829 1.0224 0.079 Uiso 1 1 calc R . .
H10B H 1.0038 0.2916 0.9066 0.079 Uiso 1 1 calc R . .
H10C H 1.1582 0.2829 0.9570 0.079 Uiso 1 1 calc R . .
C11 C 0.9013(4) 0.15660(19) 0.9652(3) 0.0438(9) Uani 1 1 d . . .
H11A H 0.9048 0.1791 1.0266 0.066 Uiso 1 1 calc R . .
H11B H 0.8856 0.1052 0.9680 0.066 Uiso 1 1 calc R . .
H11C H 0.8307 0.1780 0.9111 0.066 Uiso 1 1 calc R . .
C12 C 1.3358(4) 0.1312(2) 0.7405(3) 0.0598(12) Uani 1 1 d . . .
H12A H 1.4309 0.1349 0.7620 0.090 Uiso 1 1 calc R . .
H12B H 1.2963 0.1721 0.6988 0.090 Uiso 1 1 calc R . .
H12C H 1.3077 0.0867 0.7037 0.090 Uiso 1 1 calc R . .
C13 C 1.3884(4) 0.0614(2) 0.9249(3) 0.0608(12) Uani 1 1 d . . .
H13A H 1.4798 0.0725 0.9357 0.091 Uiso 1 1 calc R . .
H13B H 1.3662 0.0149 0.8926 0.091 Uiso 1 1 calc R . .
H13C H 1.3749 0.0599 0.9877 0.091 Uiso 1 1 calc R . .
C14 C 1.3619(4) 0.2132(2) 0.9081(3) 0.0532(10) Uani 1 1 d . . .
H14A H 1.4560 0.2105 0.9217 0.080 Uiso 1 1 calc R . .
H14B H 1.3456 0.2191 0.9694 0.080 Uiso 1 1 calc R . .
H14C H 1.3259 0.2542 0.8655 0.080 Uiso 1 1 calc R . .
Fe1 Fe 0.85975(5) 0.04201(2) 0.72658(3) 0.03445(15) Uani 1 1 d . . .
Fe2 Fe 1.06629(4) 0.12229(2) 0.80764(3) 0.02923(14) Uani 1 1 d . . .
H1 H 0.902(3) 0.1229(15) 0.766(2) 0.037(9) Uiso 1 1 d . . .
O1 O 0.6587(3) 0.04894(16) 0.8180(2) 0.0660(8) Uani 1 1 d . . .
O2 O 1.0451(3) 0.26335(13) 0.71672(18) 0.0497(7) Uani 1 1 d . . .
O3 O 0.7791(3) -0.10390(15) 0.6558(2) 0.0722(9) Uani 1 1 d . . .
P1 P 0.72999(10) 0.09109(5) 0.58501(7) 0.0418(2) Uani 1 1 d . . .
P2 P 1.05621(9) 0.17069(5) 0.94653(6) 0.0342(2) Uani 1 1 d . . .
P3 P 1.28408(9) 0.13075(5) 0.84780(7) 0.0396(2) Uani 1 1 d . . .
S1 S 1.03188(9) 0.01233(4) 0.86469(6) 0.0369(2) Uani 1 1 d . . .
S2 S 1.03022(9) 0.05433(5) 0.67125(6) 0.0369(2) Uani 1 1 d . . .
P5 P 0.5997(4) 0.31034(18) 0.7329(2) 0.0492(6) Uani 0.645(4) 1 d PDU A 1
F1 F 0.7425(4) 0.3328(3) 0.8083(4) 0.0691(14) Uani 0.645(4) 1 d PDU A 1
F2 F 0.4585(5) 0.2868(3) 0.6612(5) 0.0847(17) Uani 0.645(4) 1 d PDU A 1
F3 F 0.6449(5) 0.2281(2) 0.7465(4) 0.0844(15) Uani 0.645(4) 1 d PDU A 1
F4 F 0.5604(7) 0.3934(2) 0.7199(4) 0.0910(16) Uani 0.645(4) 1 d PDU A 1
F5 F 0.6485(6) 0.3176(3) 0.6420(4) 0.0843(14) Uani 0.645(4) 1 d PDU A 1
F6 F 0.5513(5) 0.3056(3) 0.8242(3) 0.0852(14) Uani 0.645(4) 1 d PDU A 1
P6 P 0.5888(11) 0.3117(6) 0.7341(7) 0.0708(17) Uani 0.201(5) 1 d PDU B 2
F7 F 0.4728(14) 0.2663(8) 0.6585(11) 0.078(3) Uani 0.201(5) 1 d PDU B 2
F8 F 0.7080(13) 0.3558(8) 0.8085(11) 0.074(3) Uani 0.201(5) 1 d PDU B 2
F9 F 0.6224(15) 0.2428(7) 0.8043(10) 0.077(3) Uani 0.201(5) 1 d PDU B 2
F10 F 0.5453(15) 0.3802(7) 0.6637(10) 0.082(3) Uani 0.201(5) 1 d PDU B 2
F11 F 0.4978(14) 0.3400(8) 0.7919(10) 0.079(2) Uani 0.201(5) 1 d PDU B 2
F12 F 0.6848(14) 0.2866(8) 0.6790(11) 0.079(2) Uani 0.201(5) 1 d PDU B 2
P7 P 0.5926(13) 0.3113(7) 0.7340(9) 0.0724(17) Uani 0.154(5) 1 d PDU C 3
F13 F 0.609(2) 0.2312(7) 0.7765(13) 0.070(3) Uani 0.154(5) 1 d PDU C 3
F14 F 0.579(2) 0.3918(8) 0.6929(14) 0.074(3) Uani 0.154(5) 1 d PDU C 3
F15 F 0.5929(19) 0.2818(10) 0.6311(9) 0.078(2) Uani 0.154(5) 1 d PDU C 3
F16 F 0.5865(19) 0.3413(9) 0.8352(10) 0.078(3) Uani 0.154(5) 1 d PDU C 3
F17 F 0.7484(13) 0.3189(11) 0.7699(14) 0.073(3) Uani 0.154(5) 1 d PDU C 3
F18 F 0.4371(12) 0.3027(11) 0.6975(13) 0.077(3) Uani 0.154(5) 1 d PDU C 3
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
C1 O1 1.138(4) . ?
C1 Fe1 1.782(4) . ?
C2 O2 1.148(4) . ?
C2 Fe2 1.748(3) . ?
C3 C4 1.533(5) . ?
C3 S1 1.824(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 S2 1.826(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O3 1.146(4) . ?
C5 Fe1 1.766(4) . ?
C6 P1 1.819(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 P1 1.802(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 P1 1.810(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 P2 1.829(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 P2 1.821(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 P2 1.810(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 P3 1.826(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 P3 1.814(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 P3 1.814(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
Fe1 P1 2.2365(13) . ?
Fe1 S2 2.2666(12) . ?
Fe1 S1 2.2782(12) . ?
Fe1 Fe2 2.6016(10) . ?
Fe1 H1 1.61(3) . ?
Fe2 P3 2.2319(14) . ?
Fe2 P2 2.2387(12) . ?
Fe2 S2 2.2580(12) . ?
Fe2 S1 2.2744(12) . ?
Fe2 H1 1.67(3) . ?
P5 F2 1.583(4) . ?
P5 F6 1.585(4) . ?
P5 F5 1.587(4) . ?
P5 F4 1.589(4) . ?
P5 F3 1.589(4) . ?
P5 F1 1.608(4) . ?
P6 F12 1.584(7) . ?
P6 F11 1.588(7) . ?
P6 F7 1.590(7) . ?
P6 F8 1.590(7) . ?
P6 F10 1.591(7) . ?
P6 F9 1.593(7) . ?
P7 F15 1.588(7) . ?
P7 F18 1.590(7) . ?
P7 F14 1.590(7) . ?
P7 F16 1.590(7) . ?
P7 F17 1.591(7) . ?
P7 F13 1.592(7) . ?
