checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0880
Bond precision: C-C = 0.0098 A Wavelength=0.71073
Cell: a=12.7644(2) b=11.9584(2) c=29.2566(5)
alpha=90 beta=98.801(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 4413.20(13) 4413.20(13)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C48 H28 Au2 Cl4 F6 O P2 ?
Sum formula C48 H28 Au2 Cl4 F6 O P2 C48 H28 Au2 Cl4 F6 O P2
Mr 1332.39 1332.38
Dx,g cm-3 2.005 2.005
Z 4 4
Mu (mm-1) 7.019 7.019
F000 2536.0 2536.0
F000' 2524.75
h,k,lmax 16,15,37 16,15,37
Nref 10117 9418
Tmin,Tmax 0.060,0.213 0.148,0.307
Tmin' 0.036
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.931 Theta(max)= 27.480
R(reflections)= 0.0343( 7931) wR2(reflections)= 0.0968( 9418)
S = 1.107 Npar= 568

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93
Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50 Tmin and Tmax reported: 0.148 0.307 Tmin and Tmax expected: 0.061 0.213 RR = 1.695 Please check that your absorption correction is appropriate. PLAT060_ALERT_4_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.71
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 9418 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 10117 Completeness (_total/calc) 93.09% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT432_ALERT_2_C Short Inter X...Y Contact F54 .. C34 .. 2.92 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact F56 .. C17 .. 2.96 Ang. PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.69
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.695 Tmax scaled 0.213 Tmin scaled 0.103
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 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 6 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 2008src0880 - ellipsoid plot

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