Alert level A
REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present?
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _diffrn_reflns_theta_full 27.48
From the CIF: _reflns_number_total 23933
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 7421
Completeness (_total/calc) 322.50%
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ... 3.22
Alert level B
DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 0.838
Test value = 0.800
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 0.84 e/A**
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... A
Alert level C
DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75
_refine_diff_density_min given = -0.631
Test value = -0.600
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
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 0.147
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.341
PLAT082_ALERT_2_C High R1 Value .................................. 0.15
PLAT084_ALERT_2_C High R2 Value .................................. 0.34
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.63 e/A**
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.15
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H31A .. O1A .. 2.65 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C2 H8 N O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C4 H4 O4
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7
C4 H3 O4
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
