Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.03
From the CIF: _diffrn_reflns_theta_full 25.03
From the CIF: _reflns_number_total 6957
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 8722
Completeness (_total/calc) 79.76%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.80
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.80
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.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.33
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.23 Ratio
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.28 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C312
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C412
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 5
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.. 0.11
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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
