[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o527-o528
[ doi:10.1107/S1600536813006326 ]


M. Akkurt, F. R. Fronczek, S. K. Mohamed, A. H. Talybov, A. A. E. Marzouk and A. A. Abdelhamid

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity.
Alert level B PLAT019_ALERT_1_B Check _diffrn_measured_fraction_theta_full/_max 0.972
Author Response: On account of the twinning, some reflections were rejected during scaling. Because of this, the completeness for the full data set did turn out to be higher than for the theta < 25 degree data.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C38    --  C39     ..       19.5 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C39    --  C40     ..       19.0 su   
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600       1089      

Alert level C PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max Low ....... 0.919 PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 5.9 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C13 -- C14 .. 5.5 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C23 -- C24 .. 6.6 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 -- C29 .. 6.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N7 -- C55 .. 5.9 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C73 -- C74 .. 6.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C101 -- C102 .. 6.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 7
Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 12 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 72 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 94 Perc. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 118 PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.50 PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 1
2 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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