Alert level A
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C3
Alert level B
RINTA01_ALERT_3_B The value of Rint is greater than 0.18
Rint given 0.238
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.24
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.37 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.06 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C4
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ..... 3.10 prola
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C2 - C3 ... 1.39 Ang.
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... !
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.853(19) ...... 2.11 su-Ra
O1W -H1WB 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.853(19) ...... 2.11 su-Ra
O1W -H2# 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
H2 O
Alert level G
REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to
determine absolute structure in a light-atom
study EXCEPT under VERY special conditions.
It is preferred that Friedel data is merged in such cases.
From the CIF: _diffrn_reflns_theta_max 27.42
From the CIF: _reflns_number_total 2609
Count of symmetry unique reflns 1693
Completeness (_total/calc) 154.11%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 916
Fraction of Friedel pairs measured 0.541
Are heavy atom types Z>Si present no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... R
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 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 6 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
