checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0145 A Wavelength=0.71069
Cell: a=8.4576(19) b=13.494(12) c=22.03(2)
alpha=90 beta=99.48(8) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2480(3) 2480(4)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C42 H48 I4 O2 S6 W2 C21 H24 I2 O S3 W
Sum formula C42 H48 I4 O2 S6 W2 C21 H24 I2 O S3 W
Mr 1652.50 826.23
Dx,g cm-3 2.213 2.213
Z 2 4
Mu (mm-1) 7.410 7.412
F000 1544.0 1544.0
F000' 1538.98
h,k,lmax 9,14,23 8,14,23
Nref 3362 2828
Tmin,Tmax 0.415,0.477 0.319,0.524
Tmin' 0.225
Correction method= MULTI-SCAN
Data completeness= 0.841 Theta(max)= 22.760
R(reflections)= 0.0347( 1946) wR2(reflections)= 0.0731( 2828)
S = 0.776 Npar= 243

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 22.76 From the CIF: _diffrn_reflns_theta_full 22.76 From the CIF: _reflns_number_total 2828 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3362 Completeness (_total/calc) 84.12% THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5444 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.84 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.84 PLAT774_ALERT_1_A Suspect X-Y Bond in CIF: S3 -- C20 .. 5.59 Ang. PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100) .. 8 Deg. PLAT213_ALERT_2_B Atom C1 has ADP max/min Ratio ..... 4.30 prola
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. GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.776 PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ..... 3.20 prola PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.20 prola PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 15 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C8 - C9 ... 1.32 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio 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 C2 -- C3 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.18 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C42 H48 I4 O2 S6 W2
6 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 3 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 s92 - ellipsoid plot

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