Alert level A
REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present?
From the CIF: _diffrn_reflns_theta_max 27.68
From the CIF: _diffrn_reflns_theta_full 27.68
From the CIF: _reflns_number_total 19591
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 9911
Completeness (_total/calc) 197.67%
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.78
Alert level B
REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot
exceed the total number of reflections measured
Number of symmetry-independent reflections = 19591
Total number of reflections = 19568
PLAT213_ALERT_2_B Atom C23 has ADP max/min Ratio ..... 4.50 oblat
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 1.98
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for S41 -- C41 .. 5.20 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for S43 -- C43 .. 5.39 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for N41 -- C41 .. 5.02 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.36
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ?
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C10 H8 S8
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.10
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 9.71
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C24 -C31 1.41 Ang.
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
