Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 22.76
From the CIF: _diffrn_reflns_theta_full 22.76
From the CIF: _reflns_number_total 2828
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3362
Completeness (_total/calc) 84.12%
THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.5444
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.84
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.84
PLAT774_ALERT_1_A Suspect X-Y Bond in CIF: S3 -- C20 .. 5.59 Ang.
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B
PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100) .. 8 Deg.
PLAT213_ALERT_2_B Atom C1 has ADP max/min Ratio ..... 4.30 prola
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.776
PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.20 prola
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.12 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 15
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C8 - C9 ... 1.32 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C2 -- C3 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.18 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C42 H48 I4 O2 S6 W2
6 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
