Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.21 Ratio
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.14
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 3
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.94 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9
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 C27
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by .. 2
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 28.30
From the CIF: _reflns_number_total 7850
From the CIF: _diffrn_reflns_limit_ max hkl 16. 19. 21.
From the CIF: _diffrn_reflns_limit_ min hkl -16. -19. -21.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 18. 19. 21.
Calculated minimum hkl -18. -19. -21.
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 28.30
From the CIF: _reflns_number_total 7850
Count of symmetry unique reflns 4481
Completeness (_total/calc) 175.18%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 3369
Fraction of Friedel pairs measured 0.752
Are heavy atom types Z>Si present yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 14.77
PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) .... R
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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
