Alert level A
REFLT03_ALERT_1_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _diffrn_reflns_theta_full 27.48
From the CIF: _reflns_number_total 1145
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 1412
Completeness (_total/calc) 81.09%
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove
these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min 0.983
From the CIF: _exptl_absorpt_correction_T_max 0.988
STRVA01_ALERT_4_C Flack parameter is too small
From the CIF: _refine_ls_abs_structure_Flack -10.000
From the CIF: _refine_ls_abs_structure_Flack_su 10.000
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... -10.00
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C8 H10 N2 O4
Alert level G
ABSMU_01 Radiation type not identified. Calculation of
_exptl_absorpt_correction_mu not performed.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _reflns_number_total 1145
From the CIF: _diffrn_reflns_limit_ max hkl 10. 10. 17.
From the CIF: _diffrn_reflns_limit_ min hkl -9. -10. -17.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 10. 11. 19.
Calculated minimum hkl -10. -11. -19.
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 27.48
From the CIF: _reflns_number_total 1145
Count of symmetry unique reflns 1412
Completeness (_total/calc) 81.09%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present no
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3 ... R
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
