Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.78
From the CIF: _diffrn_reflns_theta_full 24.78
From the CIF: _reflns_number_total 5033
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 7532
Completeness (_total/calc) 66.82%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.67
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 28 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.67
Alert level B
GOODF01_ALERT_2_B The least squares goodness of fit parameter lies
outside the range 0.60 <> 4.00
Goodness of fit given = 0.523
REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a
centrosymmetric structure
sine(theta)/lambda 0.5898
Proportion of unique data used 1.0000
Ratio reflections to parameters 7.6840
PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.68
PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100) .. 8 Deg.
PLAT230_ALERT_2_B Hirshfeld Test Diff for C49 -- C52 .. 7.24 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for O14 -- C39 .. 8.21 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C40 -- C41 .. 7.12 su
Alert level C
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove
these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min 0.981
From the CIF: _exptl_absorpt_correction_T_max 0.985
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
block
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5898
PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ..... 4.00 prola
PLAT213_ALERT_2_C Atom C57 has ADP max/min Ratio ..... 3.40 oblat
PLAT230_ALERT_2_C Hirshfeld Test Diff for C24 -- C55 .. 5.97 su
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 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 O7 -- C12 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C17 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C36 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C37 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C34 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C32 -- C35 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O14 -- C57 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C23 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C18 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C53 .. 0.18 Ang.
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 2
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 24.78
From the CIF: _reflns_number_total 5033
From the CIF: _diffrn_reflns_limit_ max hkl 8. 15. 23.
From the CIF: _diffrn_reflns_limit_ min hkl -8. -15. 0.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 8. 16. 25.
Calculated minimum hkl -8. -16. -25.
PLAT793_ALERT_4_G The Model has Chirality at C4 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C14 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C19 (Verify) .... S
PLAT793_ALERT_4_G The Model has Chirality at C26 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C35 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C37 (Verify) .... S
PLAT793_ALERT_4_G The Model has Chirality at C47 (Verify) .... S
PLAT793_ALERT_4_G The Model has Chirality at C53 (Verify) .... S
4 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 9 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 18 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
