Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.94
From the CIF: _diffrn_reflns_theta_full 24.94
From the CIF: _reflns_number_total 8666
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 12519
Completeness (_total/calc) 69.22%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.69
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.69
PLAT213_ALERT_2_A Atom C33 has ADP max/min Ratio ..... 7.00 oblat
Alert level B
RINTA01_ALERT_3_B The value of Rint is greater than 0.18
Rint given 0.248
PLAT213_ALERT_2_B Atom C49 has ADP max/min Ratio ..... 4.70 oblat
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.
PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.40 prola
PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ..... 3.50 oblat
PLAT213_ALERT_2_C Atom C29 has ADP max/min Ratio ..... 3.80 oblat
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C29 -- C56 .. 5.56 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C39 -- C85 .. 5.17 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C45 -- C47 .. 5.05 su
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
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 .... ?
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C101
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C102
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C H Cl3
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 3
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 24.94
From the CIF: _reflns_number_total 8666
From the CIF: _diffrn_reflns_limit_ max hkl 15. 15. 24.
From the CIF: _diffrn_reflns_limit_ min hkl -15. -15. 0.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 15. 15. 27.
Calculated minimum hkl -15. -15. -27.
4 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
