[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3432
[ doi:10.1107/S1600536812044820 ]


M.-Y. Yuan, X. Zhao and L.-L. Zheng

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B Crystal system given = orthorhombic PLAT431_ALERT_2_B Short Inter HL..A Contact Cl .. N3 . 2.82 Ang. PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 50 Perc.
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0042 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 25.19 From the CIF: _reflns_number_total 918 Count of symmetry unique reflns 643 Completeness (_total/calc) 142.77% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 275 Fraction of Friedel pairs measured 0.428 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT093_ALERT_1_G No su's on H-positions, refinement reported as . mixed PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced ..... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.08 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 84 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 1 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 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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