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Acta Cryst. (2006). E62, m642-m644 [ doi:10.1107/S1600536806006647 ]
Pentacarbonyl-1![[kappa]](/logos/entities/kappa_rmgif.gif)
2C,23C-(![[mu]](/logos/entities/mu_rmgif.gif)
-ethyl 3-mercaptopropionato-1S:2S)(-4-methylbenzoyl-1O:2C)(triphenylphosphine-1P)diiron(Fe-Fe)
Online 28 February 2006
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.006 Å
- R factor = 0.041
- wR factor = 0.122
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.04
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.63 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C21 - C22 .. 5.15 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C26 - C27 .. 5.68 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - C13 .. 6.34 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C32
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C19 -C24 1.37 Ang.
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C25 -C30 1.36 Ang.
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C31 -C36 1.36 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49
C10 -FE2 -C9 -O3 111.00 17.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 50
C11 -FE2 -C9 -O3 -151.00 17.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51
C1 -FE2 -C9 -O3 15.00 17.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 52
S1 -FE2 -C9 -O3 -45.00 17.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 53
FE1 -FE2 -C9 -O3 -53.00 17.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 54
C9 -FE2 -C10 -O4 4.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55
C11 -FE2 -C10 -O4 13.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 56
C1 -FE2 -C10 -O4 5.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 57
S1 -FE2 -C10 -O4 13.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 58
FE1 -FE2 -C10 -O4 10.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 59
C9 -FE2 -C11 -O5 19.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 60
C10 -FE2 -C11 -O5 123.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 61
C1 -FE2 -C11 -O5 -61.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 62
S1 -FE2 -C11 -O5 -134.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 63
FE1 -FE2 -C11 -O5 -79.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64
C13 -FE1 -C12 -O2 40.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65
O1 -FE1 -C12 -O2 -132.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 66
S1 -FE1 -C12 -O2 -63.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 67
P1 -FE1 -C12 -O2 136.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68
FE2 -FE1 -C12 -O2 -60.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 69
C12 -FE1 -C13 -O6 -70.00 6.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 70
O1 -FE1 -C13 -O6 28.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 71
S1 -FE1 -C13 -O6 85.00 6.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 72
P1 -FE1 -C13 -O6 -169.00 6.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 73
FE2 -FE1 -C13 -O6 29.00 6.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 103
C13 -FE1 -O1 -C1 -3.40 0.80 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.3(6), Rep -1.4(2) ...... 3.00 su-Rat
C36 -C31 -C32 -C33 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.8(7), Rep -1.8(3) ...... 2.33 su-Rat
C31 -C32 -C33 -C34 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
48 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
18 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
27 ALERT type 4 Improvement, methodology, query or suggestion
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