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Acta Cryst. (2003). E59, m703-m704 [ doi:10.1107/S1600536803017082 ]
Pentacarbonyl[ethoxy(2-ethoxy-4,5-diphenyl-1,3-cyclopentadienyl)carbene]chromium(0)
L. K. Hansen
Online 8 August 2003
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.008 Å
- R factor = 0.038
- wR factor = 0.113
- Data-to-parameter ratio = 7.3
checkCIF/PLATON results
No syntax errors found
Alert level B
REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a
non-centrosymmetric structure, where ZMAX > 18
sine(theta)/lambda -0.1862
Proportion of unique data used 1.0000
Ratio reflections to parameters 7.2799
Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ..... 0.70 mm
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ... 7.28
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ..... ?
PLAT128_ALERT_4_C Non-standard setting of Space group Pna21 .. Pc21n
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) . 2.64 Ratio
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .. C2
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang.. 8
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 1
C4 -CR1 -C1 -O1 67.00 20.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 2
C3 -CR1 -C1 -O1 -21.00 20.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 3
C5 -CR1 -C1 -O1 157.00 20.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 4
C2 -CR1 -C1 -O1 -116.00 20.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 5
C6 -CR1 -C1 -O1 -42.00 22.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 6
C1 -CR1 -C2 -O2 -45.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 7
C4 -CR1 -C2 -O2 15.00 11.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 8
C3 -CR1 -C2 -O2 -132.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 9
C5 -CR1 -C2 -O2 42.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 10
C6 -CR1 -C2 -O2 140.00 7.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 11
C1 -CR1 -C3 -O3 34.00 10.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 12
C4 -CR1 -C3 -O3 -56.00 10.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 13
C5 -CR1 -C3 -O3 21.00 12.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 14
C2 -CR1 -C3 -O3 122.00 10.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 15
C6 -CR1 -C3 -O3 -148.00 10.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 16
C1 -CR1 -C4 -O4 -10.00 8.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 17
C3 -CR1 -C4 -O4 76.00 8.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 18
C5 -CR1 -C4 -O4 -97.00 8.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 19
C2 -CR1 -C4 -O4 -70.00 10.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 20
C6 -CR1 -C4 -O4 165.00 8.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 21
C1 -CR1 -C5 -O5 17.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 22
C4 -CR1 -C5 -O5 107.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 23
C3 -CR1 -C5 -O5 30.00 6.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 24
C2 -CR1 -C5 -O5 -72.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 25
C6 -CR1 -C5 -O5 -161.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 28
C1 -CR1 -C6 -O6 160.00 3.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 33
C1 -CR1 -C6 -C9 -11.00 3.00 1.555 1.555 1.555 1.555
Alert level G
REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may
be needed to determine absolute structure
From the CIF: _diffrn_reflns_theta_max 25.00
From the CIF: _reflns_number_total 2315
Count of symmetry unique reflns 2319
Completeness (_total/calc) 99.83%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
34 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
30 ALERT type 4 Improvement, methodology, query or suggestion
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