checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0059 A Wavelength=0.71073
Cell: a=9.1615(1) b=10.1143(2) c=18.1371(5)
alpha=88.586(1) beta=80.238(1) gamma=70.995(2)
Temperature: 150 K
Calculated Reported
Volume 1565.16(6) 1565.16(6)
Space group P 1 P1
Hall group P 1 P 1
Moiety formula C36 H98 Na6 O28 Si6, 2(H2 O) ?
Sum formula C36 H102 Na6 O30 Si6 C36 H102 Na6 O30 Si6
Mr 1321.66 1321.66
Dx,g cm-3 1.402 1.402
Z 1 1
Mu (mm-1) 0.256 0.256
F000 708.0 708.0
F000' 709.03
h,k,lmax 11,12,22 11,12,22
Nref 6166[ 12332] 7727
Tmin,Tmax 0.970,0.975 0.963,0.975
Tmin' 0.962
Correction method= EMPIRICAL
Data completeness= 1.25/0.63 Theta(max)= 26.000
R(reflections)= 0.0338( 7116) wR2(reflections)= 0.0895( 7727)
S = 0.935 Npar= 759

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 PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT416_ALERT_2_B Short Intra D-H..H-D H21' .. H29" .. 1.85 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H22" .. H30' .. 1.98 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O19 - H19" ... ? PLAT420_ALERT_2_B D-H Without Acceptor O22 - H22' ... ? PLAT420_ALERT_2_B D-H Without Acceptor O28 - H28' ... ? PLAT420_ALERT_2_B D-H Without Acceptor O30 - H30" ... ? PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: NA2 -- NA4 .. 4.15 Ang. PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: NA4 -- NA2 .. 4.15 Ang.
Alert level C SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.055 Additional refinement cycles may be required. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 6 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.89 Sigma PLAT757_ALERT_4_C D...A Calc 2.73759, Rep 2.738(4) ...... Senseless su O14 -O30 1.555 1.745 PLAT757_ALERT_4_C D...A Calc 2.59365, Rep 2.594(4) ...... Senseless su O18 -O17 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 3.24336, Rep 3.244(4) ...... Senseless su O18 -O19 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 2.94056, Rep 2.941(4) ...... Senseless su O19 -O27 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 2.76559, Rep 2.766(3) ...... Senseless su O20 -O13 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 2.96998, Rep 2.970(4) ...... Senseless su O21 -O29 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 2.78698, Rep 2.787(4) ...... Senseless su O24 -O18 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 2.89761, Rep 2.898(3) ...... Senseless su O25 -O23 1.555 1.365 PLAT757_ALERT_4_C D...A Calc 2.98604, Rep 2.986(4) ...... Senseless su O26 -O13 1.555 1.455 PLAT757_ALERT_4_C D...A Calc 3.01348, Rep 3.013(4) ...... Senseless su O26 -O17 1.555 1.455 PLAT757_ALERT_4_C D...A Calc 2.68761, Rep 2.687(4) ...... Senseless su O30 -O22 1.555 1.455 PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: SI4 -- NA2 .. 3.52 Ang.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 7727 Count of symmetry unique reflns 6166 Completeness (_total/calc) 125.32% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1561 Fraction of Friedel pairs measured 0.253 Are heavy atom types Z>Si present yes PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O2 131.40 Deg. PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O6 135.00 Deg. PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O10 131.40 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.18 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 37.46 Deg. O8 -SI4 -NA2 1.555 1.555 1.555 PLAT791_ALERT_4_G The Model has Chirality at Si1 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at Si3 (Verify) .... S
1 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 9 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 17 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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