[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2809
[ doi:10.1107/S160053681203663X ]


C. R. Sparrow, F. R. Fronczek and S. F. Watkins

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for Si1 -- C4 .. 5.4 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si1 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C12 - C12_a ... 1.54 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 30.03 From the CIF: _reflns_number_total 3410 From the CIF: _diffrn_reflns_limit_ max hkl 12. 10. 33. From the CIF: _diffrn_reflns_limit_ min hkl -12. -10. -31. TEST1: Expected hkl limits for theta max Calculated maximum hkl 12. 12. 33. Calculated minimum hkl -12. -12. -33. 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 30.03 From the CIF: _reflns_number_total 3410 Count of symmetry unique reflns 1993 Completeness (_total/calc) 171.10% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1417 Fraction of Friedel pairs measured 0.711 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.44 Ang. PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.10 PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 2
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 1 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 1 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

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