Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _diffrn_reflns_theta_full 25.02
From the CIF: _reflns_number_total 1922
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 2420
Completeness (_total/calc) 79.42%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.79
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.79
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for Cl1 -- C1 .. 9.04 su
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C13
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 11
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 1.302
Test value = 1.275
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.51
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.36
PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.30 eA-3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11
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 .... ?
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 3
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _reflns_number_total 1922
From the CIF: _diffrn_reflns_limit_ max hkl 17. 5. 33.
From the CIF: _diffrn_reflns_limit_ min hkl -18. 0. 0.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 19. 6. 36.
Calculated minimum hkl -19. -6. -36.
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.16
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1 -C10 1.44 Ang.
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
3 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 8 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
