checkCIF/PLATON report (basic structural check)

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Datablock: 06skc0067p-1
Bond precision: C-C = 0.0067 A Wavelength=0.71073
Cell: a=8.1621(6) b=9.3259(5) c=21.3026(12)
alpha=86.922(4) beta=88.863(3) gamma=87.350(4)
Temperature: 120 K
Calculated Reported
Volume 1617.22(17) 1617.22(17)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula 4(C2 H8 N O), C4 H4 O4, 2(C4 H3 O4), C4 H2 O4 ?
Sum formula C24 H44 N4 O20 C6 H11 N O5
Mr 708.63 177.16
Dx,g cm-3 1.455 1.455
Z 2 8
Mu (mm-1) 0.128 0.128
F000 752.0 752.0
F000' 752.52
h,k,lmax 10,12,27 10,12,27
Nref 7421 23933
Tmin,Tmax 0.988,0.999 0.985,0.999
Tmin' 0.985
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 3.225 Theta(max)= 27.480
R(reflections)= 0.1472( 15565) wR2(reflections)= 0.3410( 23933)
S = 1.191 Npar= 445

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 > 15% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 23933 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7421 Completeness (_total/calc) 322.50% PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91 PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ... 3.22
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.838 Test value = 0.800 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 0.84 e/A** PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... A
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.631 Test value = -0.600 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.147 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.341 PLAT082_ALERT_2_C High R1 Value .................................. 0.15 PLAT084_ALERT_2_C High R2 Value .................................. 0.34 PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.63 e/A** PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.15 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H31A .. O1A .. 2.65 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C2 H8 N O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C4 H4 O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7 C4 H3 O4
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 4 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 29/04/2008; check.def file version of 22/04/2008
Datablock 06skc0067p-1 - ellipsoid plot

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