Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.11
From the CIF: _diffrn_reflns_theta_full 25.11
From the CIF: _reflns_number_total 6491
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 8027
Completeness (_total/calc) 80.86%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.81
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 24 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.81
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.27 Ratio
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 = 0.482
PLAT148_ALERT_3_B su on the a - Axis is Too Large (x 1000) . 17 Ang.
PLAT213_ALERT_2_B Atom C37 has ADP max/min Ratio ..... 4.10 prola
PLAT230_ALERT_2_B Hirshfeld Test Diff for C23 -- C24 .. 7.64 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C15
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.
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.166
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.04
PLAT213_ALERT_2_C Atom C13 has ADP max/min Ratio ..... 3.30 oblat
PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C20 has ADP max/min Ratio ..... 3.30 prola
PLAT213_ALERT_2_C Atom C45 has ADP max/min Ratio ..... 3.20 oblat
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.56 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C39 -- C44 .. 5.49 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 15
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C14 - C15 ... 1.36 Ang.
PLAT413_ALERT_2_C Short Inter XH3 .. XHn H21 .. H48C .. 2.14 Ang.
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 C5 -- C6 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C18 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C22 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C20 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C27 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C34 -- C35 .. 0.17 Ang.
PLAT950_ALERT_1_C Reported and Calculated Hmax 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 25.11
From the CIF: _reflns_number_total 6491
From the CIF: _diffrn_reflns_limit_ max hkl 18. 16. 20.
From the CIF: _diffrn_reflns_limit_ min hkl -15. -17. -19.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 20. 18. 21.
Calculated minimum hkl -20. -18. -21.
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
5 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 27 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
