Acta Cryst. (2008). E64, o530 [ doi:10.1107/S1600536808002651 ]
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Alert level A PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.71
|Author Response: The data are 91 % complete to theta_full 20.8 deg (equivalent to ca 1 angstrom resolution). 71% completeness refers to the stated theta_max of 24.87 deg. There are few observable data between 20.8 deg and 24.87 deg. i.e. the "missing" data are barely observable and the structure is not in doubt.|
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 20.81 Deg.
|Author Response: A combination of relatively thin plates and large unit-cell volume gave rise to relatively weak diffraction. It is stated clearly in the text that the resulting structure is of low precision.|
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91
|Author Response: as above.|
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C15 - C16 .. 8.27 su PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 12
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.817 0.996 Tmin(prime) and Tmax expected: 0.969 0.996 RR(prime) = 0.843 Please check that your absorption correction is appropriate. DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.684 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. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.638 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.256 PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.84 PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.59 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.64 e/A PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.68 e/A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C17 - C18 ... 1.55 Ang.
Alert level G 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 24.87 From the CIF: _reflns_number_total 1806 Count of symmetry unique reflns 2557 Completeness (_total/calc) 70.63% 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_1_G Confirm the Absolute Configuration of C2 ... S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 ... R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5 ... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
3 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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