Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.98
From the CIF: _diffrn_reflns_theta_full 24.98
From the CIF: _reflns_number_total 3949
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 4590
Completeness (_total/calc) 86.03%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
un
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.73
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.20 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7
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 C16 -- C17 .. 0.17 Ang.
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 24.98
From the CIF: _reflns_number_total 3949
From the CIF: _diffrn_reflns_limit_ max hkl 27. 9. 19.
From the CIF: _diffrn_reflns_limit_ min hkl -31. -11. -18.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 33. 12. 20.
Calculated minimum hkl -33. -12. -20.
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C6 -C19 1.42 Ang.
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C25 -C38 1.42 Ang.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 264
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 8 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 5 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
