Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.13
From the CIF: _diffrn_reflns_theta_full 25.13
From the CIF: _reflns_number_total 7115
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 9437
Completeness (_total/calc) 75.39%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.75
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.75
PLAT213_ALERT_2_A Atom C12 has ADP max/min Ratio ..... 9.50 prola
PLAT213_ALERT_2_A Atom C13 has ADP max/min Ratio ..... 5.80 prola
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.72 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.44 Ratio
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for O7
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C11
PLAT360_ALERT_2_A Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.19 Ang.
PLAT360_ALERT_2_A Short C(sp3)-C(sp3) Bond C25 - C26 ... 1.23 Ang.
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for O14 -- C27 .. 7.63 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C31
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C25
PLAT234_ALERT_4_B Large Hirshfeld Difference C25 -- C26 .. 0.28 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.
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.749
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.73
PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ..... 3.10 oblat
PLAT230_ALERT_2_C Hirshfeld Test Diff for O9 -- C17 .. 6.86 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for P4 -- O13 .. 5.80 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for O13 -- C25 .. 5.45 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co2 -- P5_b .. 8.51 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O13
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O16
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C11 - C12 ... 1.41 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C17 - C18 ... 1.38 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C27 - C28 ... 1.40 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C31 - C32 ... 1.38 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 Co2 -- C22 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O18 -- C35 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C27 -- C28 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C31 -- C32 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.17 Ang.
Alert level G
PLAT343_ALERT_2_G Check sp3 Angle Range in Main Residue for .. C13
13 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 28 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 29 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
