Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.91
From the CIF: _diffrn_reflns_theta_full 24.91
From the CIF: _reflns_number_total 666
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 807
Completeness (_total/calc) 82.53%
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 2.361
Additional refinement cycles may be required.
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.82
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.82
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.47
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.36
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.95
PLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ..... 3.60 oblat
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Er1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Er2
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 .... ?
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
7 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 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
