Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 23.03
From the CIF: _diffrn_reflns_theta_full 23.03
From the CIF: _reflns_number_total 2323
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 4985
Completeness (_total/calc) 46.60%
REFNR01_ALERT_3_A Ratio of reflections to parameters is < 6 for a
centrosymmetric structure
sine(theta)/lambda 0.5504
Proportion of unique data used 1.0000
Ratio reflections to parameters 5.3037
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.47
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.03 Deg.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.47
PLAT088_ALERT_3_A Poor Data / Parameter Ratio .................... 5.30
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
PLAT213_ALERT_2_A Atom F1 has ADP max/min Ratio ............. 6.20 prolat
Alert level B
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5504
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.89 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6
PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. N3 .. 2.83 Ang.
Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.88 Sigma
PLAT145_ALERT_4_C su on beta Small or Missing (x 10000) ..... 0 Deg.
PLAT213_ALERT_2_C Atom F6 has ADP max/min Ratio ............. 3.60 prolat
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21
PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating.... N1
PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating.... N3
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 18
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C15 H20 F3 N2 O3 Pd
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 23.03
From the CIF: _reflns_number_total 2323
From the CIF: _diffrn_reflns_limit_ max hkl 9. 17. 18.
From the CIF: _diffrn_reflns_limit_ min hkl -9. -17. -18.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 10. 21. 22.
Calculated minimum hkl -10. -21. -22.
8 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 9 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
