Alert level A
PLAT213_ALERT_2_A Atom C11 has ADP max/min Ratio ..... 6.50 prola
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for P2 -- O5 .. 8.92 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C4
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 21
Alert level C
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.112
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.312
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT082_ALERT_2_C High R1 Value .................................. 0.11
PLAT084_ALERT_2_C High R2 Value .................................. 0.31
PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.50 prola
PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.10 oblat
PLAT213_ALERT_2_C Atom C17 has ADP max/min Ratio ..... 3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.04 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3
PLAT412_ALERT_2_C Short Intra XH3 .. XHn H4 .. H12B .. 1.87 Ang.
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 300 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference P1 -- O1 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C4 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C20 -- C21 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C48 -- C49 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C50 -- C51 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C51 -- C52 .. 0.16 Ang.
Alert level G
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 27.50
From the CIF: _reflns_number_total 10212
Count of symmetry unique reflns 5767
Completeness (_total/calc) 177.08%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 4445
Fraction of Friedel pairs measured 0.771
Are heavy atom types Z>Si present yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.15
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 37.15
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1 -C6 1.41 Ang.
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C38 -C43 1.42 Ang.
PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C18 -C23 0.16 Ang.
PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C45 -C54 0.22 Ang.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7
PLAT791_ALERT_4_G The Model has Chirality at P1 (Verify) .... R
PLAT791_ALERT_4_G The Model has Chirality at P2 (Verify) .... S
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 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 11 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
