#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060283.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_4060283
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om048974d
_journal_year                    2005
_chemical_formula_sum            'C47.5 H76 Cr4 I O8 P'
_chemical_formula_weight         1140.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.0290(10)
_cell_angle_beta                 95.961(2)
_cell_angle_gamma                107.813(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0460(7)
_cell_length_b                   12.7116(8)
_cell_length_c                   19.6454(11)
_cell_measurement_temperature    223(2)
_cell_volume                     2657.1(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.426
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C47.50 H76 Cr4 I O8 P'
_cod_database_code               4060283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.25590(7) 0.38995(8) 0.12837(4) 0.0296(2) Uani 1 1 d . . .
Cr2 Cr 0.22824(7) 0.28359(7) 0.24272(4) 0.0283(2) Uani 1 1 d . . .
Cr3 Cr 0.19250(7) 0.75397(7) 0.38543(4) 0.0275(2) Uani 1 1 d . . .
Cr4 Cr -0.05173(7) 0.60091(7) 0.29952(4) 0.0282(2) Uani 1 1 d . . .
I1 I 0.34586(6) 0.03452(6) 0.75453(4) 0.0997(3) Uani 1 1 d . . .
P1 P 0.15934(12) 0.50982(12) 0.26380(8) 0.0302(3) Uani 1 1 d . . .
O1 O 0.2004(3) 0.5024(3) 0.19148(19) 0.0358(9) Uani 1 1 d . . .
O2 O 0.1741(3) 0.4096(3) 0.28770(19) 0.0380(9) Uani 1 1 d . . .
O3 O 0.2361(3) 0.6288(3) 0.32364(19) 0.0359(9) Uani 1 1 d . . .
O4 O 0.0275(3) 0.4970(3) 0.2518(2) 0.0379(9) Uani 1 1 d . . .
O5 O 0.3582(3) 0.3817(3) 0.21044(19) 0.0325(8) Uani 1 1 d . . .
O6 O 0.1452(3) 0.2509(3) 0.14235(19) 0.0349(9) Uani 1 1 d . . .
O7 O 0.0740(3) 0.7468(3) 0.30434(18) 0.0315(8) Uani 1 1 d . . .
O8 O 0.0450(3) 0.6458(3) 0.39839(19) 0.0333(8) Uani 1 1 d . . .
C1 C 0.4490(5) 0.4861(6) 0.2625(4) 0.0552(18) Uani 1 1 d . . .
H1A H 0.5269 0.4811 0.2584 0.083 Uiso 1 1 calc R . .
H1B H 0.4377 0.4930 0.3117 0.083 Uiso 1 1 calc R . .
H1C H 0.4440 0.5550 0.2529 0.083 Uiso 1 1 calc R . .
C2 C 0.0194(5) 0.2183(6) 0.1229(4) 0.0576(18) Uani 1 1 d . . .
H2A H -0.0105 0.1616 0.0730 0.086 Uiso 1 1 calc R . .
H2B H -0.0001 0.2881 0.1264 0.086 Uiso 1 1 calc R . .
H2C H -0.0173 0.1829 0.1561 0.086 Uiso 1 1 calc R . .
C3 C 0.1127(5) 0.7587(5) 0.2391(3) 0.0444(15) Uani 1 1 d . . .
H3A H 0.1927 0.7563 0.2411 0.067 Uiso 1 1 calc R . .
H3B H 0.1131 0.8336 0.2362 0.067 Uiso 1 1 calc R . .
H3C H 0.0584 0.6942 0.1962 0.067 Uiso 1 1 calc R . .
C4 C 0.0510(6) 0.5575(6) 0.4275(3) 0.0544(17) Uani 1 1 d . . .
H4A H -0.0160 0.4845 0.4007 0.082 Uiso 1 1 calc R . .
H4B H 0.0477 0.5841 0.4789 0.082 Uiso 1 1 calc R . .
H4C H 0.1252 0.5439 0.4227 0.082 Uiso 1 1 calc R . .
C5 C 0.3871(6) 0.4762(6) 0.0729(3) 0.0481(16) Uani 1 1 d . . .
C6 C 0.2790(7) 0.4928(6) 0.0540(3) 0.0486(16) Uani 1 1 d . . .
C7 C 0.1906(6) 0.3807(7) 0.0165(3) 0.0546(18) Uani 1 1 d . . .
C8 C 0.2455(7) 0.2956(6) 0.0105(3) 0.0542(18) Uani 1 1 d . . .
C9 C 0.3653(6) 0.3538(6) 0.0455(3) 0.0498(17) Uani 1 1 d . . .
C10 C 0.5072(7) 0.5715(7) 0.1108(4) 0.081(3) Uani 1 1 d . . .
H10A H 0.5488 0.5922 0.0744 0.121 Uiso 1 1 calc R . .
H10B H 0.5538 0.5429 0.1390 0.121 Uiso 1 1 calc R . .
H10C H 0.4965 0.6409 0.1433 0.121 Uiso 1 1 calc R . .
C11 C 0.2635(9) 0.6100(7) 0.0735(4) 0.087(3) Uani 1 1 d . . .
H11A H 0.2942 0.6485 0.0403 0.130 Uiso 1 1 calc R . .
H11B H 0.3069 0.6594 0.1235 0.130 Uiso 1 1 calc R . .
H11C H 0.1793 0.5983 0.0696 0.130 Uiso 1 1 calc R . .
C12 C 0.0614(7) 0.3587(10) -0.0127(4) 0.097(3) Uani 1 1 d . . .
H12A H 0.0228 0.3783 0.0279 0.145 Uiso 1 1 calc R . .
H12B H 0.0211 0.2759 -0.0434 0.145 Uiso 1 1 calc R . .
H12C H 0.0573 0.4077 -0.0414 0.145 Uiso 1 1 calc R . .
C13 C 0.1866(8) 0.1621(7) -0.0269(4) 0.089(3) Uani 1 1 d . . .
H13A H 0.2082 0.1374 -0.0740 0.134 Uiso 1 1 calc R . .
H13B H 0.1005 0.1399 -0.0344 0.134 Uiso 1 1 calc R . .
H13C H 0.2135 0.1238 0.0036 0.134 Uiso 1 1 calc R . .
C14 C 0.4564(7) 0.2980(8) 0.0538(5) 0.085(3) Uani 1 1 d . . .
H14A H 0.4177 0.2125 0.0345 0.127 Uiso 1 1 calc R . .
H14B H 0.4935 0.3244 0.1053 0.127 Uiso 1 1 calc R . .
H14C H 0.5169 0.3210 0.0269 0.127 Uiso 1 1 calc R . .
C15 C 0.1350(6) 0.1175(6) 0.2611(5) 0.0597(19) Uani 1 1 d . . .
C16 C 0.2320(8) 0.1047(6) 0.2288(4) 0.061(2) Uani 1 1 d . . .
C17 C 0.3368(7) 0.1896(7) 0.2787(5) 0.062(2) Uani 1 1 d . . .
C18 C 0.3041(7) 0.2545(6) 0.3398(4) 0.0524(17) Uani 1 1 d . . .
C19 C 0.1801(7) 0.2088(6) 0.3281(4) 0.0514(18) Uani 1 1 d . . .
C20 C 0.0064(8) 0.0379(9) 0.2281(7) 0.136(5) Uani 1 1 d . . .
H20A H -0.0146 -0.0233 0.2491 0.204 Uiso 1 1 calc R . .
H20B H -0.0044 0.0017 0.1754 0.204 Uiso 1 1 calc R . .
H20C H -0.0447 0.0843 0.2386 0.204 Uiso 1 1 calc R . .
C21 C 0.2226(13) 0.0159(8) 0.1550(5) 0.141(5) Uani 1 1 d . . .
H21A H 0.1560 0.0103 0.1200 0.212 Uiso 1 1 calc R . .
H21B H 0.2097 -0.0610 0.1590 0.212 Uiso 1 1 calc R . .
H21C H 0.2960 0.0410 0.1384 0.212 Uiso 1 1 calc R . .
C22 C 0.4629(8) 0.2086(10) 0.2673(7) 0.126(5) Uani 1 1 d . . .
H22A H 0.5146 0.2890 0.2972 0.189 Uiso 1 1 calc R . .
H22B H 0.4631 0.1957 0.2160 0.189 Uiso 1 1 calc R . .
H22C H 0.4916 0.1533 0.2814 0.189 Uiso 1 1 calc R . .
C23 C 0.3864(10) 0.3549(8) 0.4083(4) 0.113(4) Uani 1 1 d . . .
H23A H 0.3807 0.3302 0.4502 0.169 Uiso 1 1 calc R . .
H23B H 0.3630 0.4236 0.4164 0.169 Uiso 1 1 calc R . .
H23C H 0.4681 0.3751 0.4019 0.169 Uiso 1 1 calc R . .
C24 C 0.1090(9) 0.2536(8) 0.3812(5) 0.103(4) Uani 1 1 d . . .
H24A H 0.0253 0.2038 0.3630 0.154 Uiso 1 1 calc R . .
H24B H 0.1185 0.3344 0.3861 0.154 Uiso 1 1 calc R . .
H24C H 0.1375 0.2515 0.4286 0.154 Uiso 1 1 calc R . .
C25 C 0.3388(6) 0.9256(6) 0.4126(3) 0.0548(18) Uani 1 1 d . . .
C26 C 0.3831(6) 0.8556(6) 0.4438(4) 0.059(2) Uani 1 1 d . . .
C27 C 0.3125(6) 0.8320(5) 0.4951(3) 0.0518(17) Uani 1 1 d . . .
C28 C 0.2306(6) 0.8919(5) 0.4957(3) 0.0433(15) Uani 1 1 d . . .
C29 C 0.2471(6) 0.9471(5) 0.4454(3) 0.0452(15) Uani 1 1 d . . .
C30 C 0.3867(9) 0.9737(9) 0.3560(5) 0.130(5) Uani 1 1 d . . .
H30A H 0.3219 0.9776 0.3244 0.196 Uiso 1 1 calc R . .
H30B H 0.4226 0.9219 0.3268 0.196 Uiso 1 1 calc R . .
H30C H 0.4465 1.0524 0.3805 0.196 Uiso 1 1 calc R . .
C31 C 0.4811(7) 0.8124(9) 0.4234(6) 0.118(4) Uani 1 1 d . . .
H31A H 0.4507 0.7453 0.3774 0.176 Uiso 1 1 calc R . .
H31B H 0.5114 0.7885 0.4615 0.176 Uiso 1 1 calc R . .
H31C H 0.5451 0.8754 0.4178 0.176 Uiso 1 1 calc R . .
C32 C 0.3285(10) 0.7646(8) 0.5441(5) 0.122(4) Uani 1 1 d . . .
H32A H 0.3792 0.8196 0.5913 0.183 Uiso 1 1 calc R . .
H32B H 0.3655 0.7086 0.5216 0.183 Uiso 1 1 calc R . .
H32C H 0.2512 0.7222 0.5510 0.183 Uiso 1 1 calc R . .
C33 C 0.1396(7) 0.8930(8) 0.5431(4) 0.088(3) Uani 1 1 d . . .
H33A H 0.0918 0.9369 0.5315 0.132 Uiso 1 1 calc R . .
H33B H 0.1804 0.9306 0.5944 0.132 Uiso 1 1 calc R . .
H33C H 0.0881 0.8123 0.5337 0.132 Uiso 1 1 calc R . .
C34 C 0.1750(8) 1.0177(6) 0.4277(5) 0.086(3) Uani 1 1 d . . .
H34A H 0.1020 0.9992 0.4456 0.130 Uiso 1 1 calc R . .
H34B H 0.1554 0.9975 0.3750 0.130 Uiso 1 1 calc R . .
H34C H 0.2215 1.1016 0.4513 0.130 Uiso 1 1 calc R . .
C35 C -0.2287(5) 0.5430(6) 0.3278(3) 0.0472(16) Uani 1 1 d . . .
C36 C -0.2115(5) 0.6494(6) 0.3152(4) 0.0516(17) Uani 1 1 d . . .
C37 C -0.2049(5) 0.6274(6) 0.2411(4) 0.0474(16) Uani 1 1 d . . .
C38 C -0.2119(5) 0.5099(5) 0.2094(3) 0.0389(13) Uani 1 1 d . . .
C39 C -0.2280(5) 0.4561(5) 0.2626(3) 0.0403(14) Uani 1 1 d . . .
C40 C -0.2464(7) 0.5262(8) 0.3994(4) 0.086(3) Uani 1 1 d . . .
H40A H -0.1816 0.5865 0.4390 0.130 Uiso 1 1 calc R . .
H40B H -0.2469 0.4484 0.3963 0.130 Uiso 1 1 calc R . .
H40C H -0.3219 0.5330 0.4086 0.130 Uiso 1 1 calc R . .
C41 C -0.2079(7) 0.7642(7) 0.3699(5) 0.095(3) Uani 1 1 d . . .
H41A H -0.2888 0.7606 0.3729 0.142 Uiso 1 1 calc R . .
H41B H -0.1689 0.8290 0.3544 0.142 Uiso 1 1 calc R . .
H41C H -0.1637 0.7770 0.4177 0.142 Uiso 1 1 calc R . .
C42 C -0.1902(7) 0.7164(7) 0.2039(5) 0.084(3) Uani 1 1 d . . .
H42A H -0.1707 0.6857 0.1568 0.126 Uiso 1 1 calc R . .
H42B H -0.1262 0.7898 0.2343 0.126 Uiso 1 1 calc R . .
H42C H -0.2641 0.7312 0.1965 0.126 Uiso 1 1 calc R . .
C43 C -0.2041(6) 0.4496(7) 0.1325(3) 0.067(2) Uani 1 1 d . . .
H43A H -0.2770 0.3818 0.1076 0.100 Uiso 1 1 calc R . .
H43B H -0.1365 0.4234 0.1334 0.100 Uiso 1 1 calc R . .
H43C H -0.1936 0.5046 0.1066 0.100 Uiso 1 1 calc R . .
C44 C -0.2381(6) 0.3310(6) 0.2507(4) 0.067(2) Uani 1 1 d . . .
H44A H -0.3085 0.2770 0.2129 0.100 Uiso 1 1 calc R . .
H44B H -0.2447 0.3165 0.2961 0.100 Uiso 1 1 calc R . .
H44C H -0.1676 0.3185 0.2356 0.100 Uiso 1 1 calc R . .
C1S C 0.4294(10) 0.9603(13) 0.9961(9) 0.086(6) Uani 0.50 1 d PGDU A -1
C2S C 0.5191(16) 0.9903(12) 1.0568(6) 0.065(6) Uani 0.50 1 d PGU A -1
H2S H 0.5018 0.9607 1.0943 0.078 Uiso 0.50 1 calc PR A -1
C3S C 0.6344(12) 1.0640(12) 1.0620(8) 0.111(7) Uani 0.50 1 d PGU A -1
H3S H 0.6950 1.0843 1.1030 0.134 Uiso 0.50 1 calc PR A -1
C4S C 0.6600(13) 1.1078(11) 1.0065(12) 0.091(7) Uani 0.50 1 d PGU A -1
H4S H 0.7379 1.1576 1.0100 0.110 Uiso 0.50 1 calc PR A -1
C5S C 0.570(2) 1.0778(14) 0.9458(9) 0.097(6) Uani 0.50 1 d PGU A -1
H5S H 0.5876 1.1074 0.9083 0.117 Uiso 0.50 1 calc PR A -1
C6S C 0.4550(16) 1.0041(16) 0.9407(6) 0.148(16) Uani 0.50 1 d PGU A -1
H6S H 0.3944 0.9838 0.8996 0.178 Uiso 0.50 1 calc PR A -1
C7S C 0.2951(17) 0.884(3) 0.9802(16) 0.127(11) Uani 0.50 1 d PDU A -1
H7S1 H 0.2854 0.8261 1.0038 0.191 Uiso 0.50 1 calc PR A -1
H7S2 H 0.2650 0.8437 0.9277 0.191 Uiso 0.50 1 calc PR A -1
H7S3 H 0.2509 0.9348 0.9992 0.191 Uiso 0.50 1 calc PR A -1
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
Cr1 O1 1.920(3) . ?
Cr1 O5 1.975(3) . ?
Cr1 O6 1.977(4) . ?
Cr1 C7 2.210(6) . ?
Cr1 C5 2.219(6) . ?
Cr1 C8 2.223(5) . ?
Cr1 C9 2.225(6) . ?
Cr1 C6 2.229(5) . ?
Cr2 O2 1.911(3) . ?
Cr2 O6 1.972(4) . ?
Cr2 O5 1.977(3) . ?
Cr2 C18 2.211(6) . ?
Cr2 C19 2.214(6) . ?
Cr2 C17 2.219(6) . ?
Cr2 C16 2.220(6) . ?
Cr2 C15 2.226(6) . ?
Cr3 O3 1.931(3) . ?
Cr3 O8 1.982(4) . ?
Cr3 O7 1.986(3) . ?
Cr3 C27 2.206(6) . ?
Cr3 C25 2.209(6) . ?
Cr3 C29 2.216(6) . ?
Cr3 C28 2.220(5) . ?
Cr3 C26 2.231(6) . ?
Cr4 O4 1.931(3) . ?
Cr4 O7 1.971(4) . ?
Cr4 O8 1.973(4) . ?
Cr4 C38 2.204(6) . ?
Cr4 C39 2.210(6) . ?
Cr4 C36 2.216(6) . ?
Cr4 C35 2.221(6) . ?
Cr4 C37 2.240(6) . ?
P1 O3 1.531(4) . ?
P1 O4 1.531(4) . ?
P1 O1 1.537(4) . ?
P1 O2 1.539(4) . ?
O5 C1 1.430(7) . ?
O6 C2 1.419(7) . ?
O7 C3 1.443(6) . ?
O8 C4 1.424(7) . ?
C5 C9 1.407(9) . ?
C5 C6 1.413(9) . ?
C5 C10 1.504(9) . ?
C6 C7 1.402(9) . ?
C6 C11 1.494(9) . ?
C7 C8 1.412(9) . ?
C7 C12 1.510(9) . ?
C8 C9 1.389(9) . ?
C8 C13 1.519(10) . ?
C9 C14 1.498(9) . ?
C15 C19 1.377(10) . ?
C15 C16 1.413(10) . ?
C15 C20 1.507(11) . ?
C16 C17 1.405(10) . ?
C16 C21 1.505(10) . ?
C17 C18 1.399(10) . ?
C17 C22 1.515(9) . ?
C18 C19 1.391(9) . ?
C18 C23 1.519(11) . ?
C19 C24 1.504(9) . ?
C25 C29 1.390(9) . ?
C25 C26 1.419(10) . ?
C25 C30 1.511(10) . ?
C26 C27 1.428(10) . ?
C26 C31 1.488(9) . ?
C27 C28 1.417(9) . ?
C27 C32 1.507(9) . ?
C28 C29 1.376(8) . ?
C28 C33 1.511(9) . ?
C29 C34 1.511(9) . ?
C35 C36 1.407(9) . ?
C35 C39 1.411(8) . ?
C35 C40 1.513(9) . ?
C36 C37 1.411(9) . ?
C36 C41 1.506(9) . ?
C37 C38 1.401(8) . ?
C37 C42 1.504(9) . ?
C38 C39 1.415(8) . ?
C38 C43 1.495(8) . ?
C39 C44 1.498(9) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.550(17) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
