Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.92
From the CIF: _diffrn_reflns_theta_full 24.92
From the CIF: _reflns_number_total 4610
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 6652
Completeness (_total/calc) 69.30%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.69
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.69
PLAT413_ALERT_2_A Short Inter XH3 .. XHn H7B .. H51B .. 1.77 Ang.
Alert level B
DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 0.778
Test value = 0.700
PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.78 eA-3
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.67 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for C51 -- B7 .. 11.38 su
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H17A .. H50A .. 2.00 Ang.
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H20C .. H50B .. 1.99 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.
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.119
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.348
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc.
PLAT082_ALERT_2_C High R1 Value .................................. 0.12
PLAT084_ALERT_2_C High R2 Value .................................. 0.35
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.40
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.14 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C50 -- B19 .. 6.11 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for B19
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for B7
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7
PLAT413_ALERT_2_C Short Inter XH3 .. XHn H20A .. H50B .. 2.14 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 .... ?
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
4 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
