Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 27.15
From the CIF: _diffrn_reflns_theta_full 27.15
From the CIF: _reflns_number_total 2136
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3518
Completeness (_total/calc) 60.72%
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.477
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.61
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.61
Alert level C
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.67
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.36 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 .... ?
PLAT951_ALERT_1_C Reported and Calculated Kmax 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 27.15
From the CIF: _reflns_number_total 2136
From the CIF: _diffrn_reflns_limit_ max hkl -2. 0. 13.
From the CIF: _diffrn_reflns_limit_ min hkl -13. -14. -12.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 14. 16. 14.
Calculated minimum hkl -14. -16. -14.
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
