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 8887
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 11441
Completeness (_total/calc) 77.68%
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.720
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.78
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.78
PLAT213_ALERT_2_A Atom C20 has ADP max/min Ratio ..... 7.20 oblat
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 9.94 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H31B .. H49B .. 2.09 Ang.
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc.
PLAT213_ALERT_2_C Atom N5 has ADP max/min Ratio ..... 3.70 prola
PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.50 oblat
PLAT213_ALERT_2_C Atom C19 has ADP max/min Ratio ..... 3.30 prola
PLAT213_ALERT_2_C Atom C37 has ADP max/min Ratio ..... 3.30 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.80 Ratio
PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.25 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.23 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo2 -- N16 .. 5.56 su
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 700 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 .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C37 -- C41 .. 0.15 Ang.
PLAT950_ALERT_1_C Reported and Calculated Hmax 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 25.02
From the CIF: _reflns_number_total 8887
From the CIF: _diffrn_reflns_limit_ max hkl 20. 19. 23.
From the CIF: _diffrn_reflns_limit_ min hkl -22. 0. 0.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 24. 20. 24.
Calculated minimum hkl -24. -20. -24.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C14
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C22
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C31
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C41
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C40
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C49
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C50
7 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 8 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
