checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: solution
Bond precision: C-C = 0.0152 A Wavelength=0.71073
Cell: a=8.5320(17) b=26.226(5) c=13.132(3)
alpha=90 beta=96.29(3) gamma=90
Temperature: 293 K
Calculated Reported
Volume 2920.7(11) 2920.7(10)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C23 H18 I2 N O3 Sb W, C H2 Cl2 C23 H18 I2 N O3 Sb W, C H2 Cl2
Sum formula C24 H20 Cl2 I2 N O3 Sb W C24 H20 Cl2 I2 N O3 Sb W
Mr 1000.71 1000.71
Dx,g cm-3 2.276 2.276
Z 4 4
Mu (mm-1) 7.182 7.182
F000 1840.0 1840.0
F000' 1832.49
h,k,lmax 10,30,15 9,29,14
Nref 5033 4110
Tmin,Tmax 0.259,0.238
Tmin' 0.218
Correction method= Not given
Data completeness= 0.817 Theta(max)= 24.810
R(reflections)= 0.0367( 3269) wR2(reflections)= 0.1013( 4110)
S = 0.559 Npar= 308

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.81 From the CIF: _diffrn_reflns_theta_full 24.81 From the CIF: _reflns_number_total 4110 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5033 Completeness (_total/calc) 81.66% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.82 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.82
Alert level B GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 0.559
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 15 PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT234_ALERT_4_C Large Hirshfeld Difference C5 -- C6 .. 0.20 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H2 Cl2
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock solution - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry