checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 92src179
Bond precision: C-C = 0.0168 A Wavelength=0.71069
Cell: a=11.465(3) b=11.129(2) c=20.950(2)
alpha=90 beta=105.335(5) gamma=90
Temperature: 293 K
Calculated Reported
Volume 2577.9(9) 2577.9(9)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C24 H20 As I2 N O3 W C24 H20 As I2 N O3 W
Sum formula C24 H20 As I2 N O3 W C24 H20 As I2 N O3 W
Mr 882.97 882.98
Dx,g cm-3 2.275 2.275
Z 4 4
Mu (mm-1) 8.175 8.175
F000 1632.0 1632.0
F000' 1625.89
h,k,lmax 13,13,24 13,13,24
Nref 4550 4428
Tmin,Tmax 0.212,0.195
Tmin' 0.179
Correction method= Not given
Data completeness= 0.973 Theta(max)= 25.020
R(reflections)= 0.0474( 3840) wR2(reflections)= 0.1284( 4428)
S = 0.824 Npar= 294

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

Alert level A PLAT213_ALERT_2_A Atom C18 has ADP max/min Ratio ..... 5.80 oblat PLAT213_ALERT_2_A Atom C19 has ADP max/min Ratio ..... 8.50 prola PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.42 Ratio
Alert level B PLAT213_ALERT_2_B Atom I2 has ADP max/min Ratio ..... 4.70 prola PLAT213_ALERT_2_B Atom C4 has ADP max/min Ratio ..... 4.50 oblat PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.83 Ratio
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. DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -5.987 Test value = -5.550 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -5.99 eA-3 PLAT213_ALERT_2_C Atom W1 has ADP max/min Ratio ..... 3.60 oblat PLAT213_ALERT_2_C Atom C6 has ADP max/min Ratio ..... 3.90 prola PLAT213_ALERT_2_C Atom C12 has ADP max/min Ratio ..... 3.30 oblat PLAT213_ALERT_2_C Atom C23 has ADP max/min Ratio ..... 3.40 prola PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.25 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 17 PLAT430_ALERT_2_C Short Inter D...A Contact O1 .. O1 .. 2.85 Ang. 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 .... ?
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 3 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 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 92src179 - ellipsoid plot

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