checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: ssg0301
Bond precision: C-C = 0.0058 A Wavelength=0.67100
Cell: a=7.7110(2) b=8.2850(4) c=13.8440(5)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 884.43(6) 884.43(6)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab ?
Moiety formula C8 H10 N2 O4 ?
Sum formula C8 H10 N2 O4 C8 H10 N2 O4
Mr 198.18 198.18
Dx,g cm-3 1.488 1.488
Z 4 4
Mu (mm-1) 0.125 0.121
F000 416.0 416.0
F000' 415.92
h,k,lmax 10,11,19 10,10,17
Nref 1412[ 2420] 1145
Tmin,Tmax 0.983,0.988
Correction method= AbsCorr=NONE
Data completeness= 0.81[0.47] Theta(max)= 27.480
R(reflections)= 0.0627( 1118) wR2(reflections)= 0.1728( 1145)
S = 1.158 Npar= 129

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_1_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 1145 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1412 Completeness (_total/calc) 81.09% PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.983 From the CIF: _exptl_absorpt_correction_T_max 0.988 STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -10.000 From the CIF: _refine_ls_abs_structure_Flack_su 10.000 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... -10.00 PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H10 N2 O4
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 1145 From the CIF: _diffrn_reflns_limit_ max hkl 10. 10. 17. From the CIF: _diffrn_reflns_limit_ min hkl -9. -10. -17. TEST1: Expected hkl limits for theta max Calculated maximum hkl 10. 11. 19. Calculated minimum hkl -10. -11. -19. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 1145 Count of symmetry unique reflns 1412 Completeness (_total/calc) 81.09% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3 ... R
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 7 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 ssg0301 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry