Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.32
From the CIF: _diffrn_reflns_theta_full 25.32
From the CIF: _reflns_number_total 3900
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5585
Completeness (_total/calc) 69.83%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.70
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.70
PLAT213_ALERT_2_A Atom C19 has ADP max/min Ratio ..... 8.80 prola
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for Te1
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for Te2
Alert level B
PLAT148_ALERT_3_B su on the b - Axis is Too Large (x 1000) . 12 Ang.
PLAT230_ALERT_2_B Hirshfeld Test Diff for Te1 -- P1 .. 21.14 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for Te2 -- P2 .. 19.35 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Te1 -- Mn1 .. 43.06 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Te2 -- Mn1 .. 38.20 su
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C15
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.
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.259
PLAT084_ALERT_2_C High R2 Value .................................. 0.26
PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom C17 has ADP max/min Ratio ..... 3.20 oblat
PLAT213_ALERT_2_C Atom C18 has ADP max/min Ratio ..... 3.60 prola
PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ..... 3.30 prola
PLAT213_ALERT_2_C Atom C22 has ADP max/min Ratio ..... 3.10 prola
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.60 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 18
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C12 - C14 ... 1.40 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C15 - C17 ... 1.42 Ang.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn H7A .. H10B .. 1.81 Ang.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn H16C .. H17B .. 1.85 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 C4 -- C5 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C10 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C11 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C12 -- C14 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C17 .. 0.23 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C21 .. 0.16 Ang.
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by .. 5
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 25.32
From the CIF: _reflns_number_total 3900
From the CIF: _diffrn_reflns_limit_ max hkl 14. 12. 9.
From the CIF: _diffrn_reflns_limit_ min hkl -12. -13. -18.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 19. 14. 19.
Calculated minimum hkl -19. -14. -19.
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.17
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 43.80 Deg.
N1 -P1 -MN1 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 43.40 Deg.
N2 -P2 -MN1 1.555 1.555 1.555
6 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 32 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 26 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 8 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
