checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 94src242
Bond precision: C-C = 0.0092 A Wavelength=0.71069
Cell: a=11.289(7) b=12.891(8) c=14.531(8)
alpha=95.06(4) beta=95.64(5) gamma=105.50(3)
Temperature: 120 K
Calculated Reported
Volume 2013(2) 2013(2)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C13 H27 Hf Si2, C19 H3 B F15, C7 H8 C13 H27 Hf Si2, C19 H3 B F15, C7 H8
Sum formula C39 H38 B F15 Hf Si2 C39 H38 B F15 Hf Si2
Mr 1037.17 1037.17
Dx,g cm-3 1.711 1.711
Z 2 2
Mu (mm-1) 2.749 2.749
F000 1024.0 1024.0
F000' 1023.83
h,k,lmax 13,15,17 12,14,16
Nref 7069 5678
Tmin,Tmax 0.400,0.451 0.438,0.503
Tmin' 0.357
Correction method= MULTI-SCAN
Data completeness= 0.803 Theta(max)= 24.960
R(reflections)= 0.0396( 5010) wR2(reflections)= 0.0971( 5678)
S = 1.023 Npar= 533

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 24.96 From the CIF: _diffrn_reflns_theta_full 24.96 From the CIF: _reflns_number_total 5678 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7069 Completeness (_total/calc) 80.32% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.80 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.80
Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact C34 .. C39 .. 3.00 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C36 .. C38 .. 2.99 Ang.
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. PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ..... 3.10 oblat PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT432_ALERT_2_C Short Inter X...Y Contact C24 .. C32 .. 3.13 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 .... ?
3 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 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 94src242 - ellipsoid plot

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