checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2007src1544
Bond precision: C-C = 0.0101 A Wavelength=0.71073
Cell: a=8.4959(1) b=19.0544(2) c=13.9272(2)
alpha=90 beta=104.775(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2180.05(5) 2180.05(5)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C23 H30 Ag Br N2 ?
Sum formula C23 H30 Ag Br N2 C23 H30 Ag Br N2
Mr 522.26 522.27
Dx,g cm-3 1.591 1.591
Z 4 4
Mu (mm-1) 2.767 2.767
F000 1056.0 1056.0
F000' 1051.55
h,k,lmax 11,24,18 11,24,18
Nref 4998 4970
Tmin,Tmax 0.520,0.758 0.404,0.769
Tmin' 0.327
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.994 Theta(max)= 27.500
R(reflections)= 0.0749( 4469) wR2(reflections)= 0.2322( 4970)
S = 1.043 Npar= 251

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Ag1 -- Br1 .. 34.26 su
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -4.323 Test value = -3.525 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 4.107 Test value = 3.525 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 4.11 e/A** PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -4.32 e/A** PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.99 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ag1 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C23
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 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 7 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 29/04/2008; check.def file version of 22/04/2008
Datablock 2007src1544 - ellipsoid plot

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