Alert level A
REFLT03_ALERT_3_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 8874
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 11464
Completeness (_total/calc) 77.41%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.77
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 29 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.77
PLAT432_ALERT_2_A Short Inter X...Y Contact C1 .. C74 .. 2.77 Ang.
PLAT234_ALERT_4_A Large Hirshfeld Difference C31 -- C32 .. 0.31 Ang.
PLAT234_ALERT_4_A Large Hirshfeld Difference C63 -- C64 .. 0.33 Ang.
Alert level B
RFACG01_ALERT_3_B The value of the R factor is > 0.15
R factor given 0.155
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.377
RINTA01_ALERT_3_B The value of Rint is greater than 0.18
Rint given 0.217
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.22
PLAT084_ALERT_2_B High R2 Value .................................. 0.38
PLAT148_ALERT_3_B su on the a - Axis is Too Large (x 1000) . 13 Ang.
PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000) . 20 Ang.
PLAT149_ALERT_3_B su on the alpha Angle is Too Large (x 100) .. 8 Deg.
PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100) .. 13 Deg.
PLAT149_ALERT_3_B su on the gamma Angle is Too Large (x 100) .. 8 Deg.
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 32
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H82C .. H54A .. 2.03 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact C2 .. C74 .. 3.03 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact C41 .. C34 .. 2.92 Ang.
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 154.00 A**3
PLAT234_ALERT_4_B Large Hirshfeld Difference C23 -- C24 .. 0.28 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C27 -- C32 .. 0.26 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C42 -- C43 .. 0.28 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C45 -- C46 .. 0.30 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C61 -- C62 .. 0.26 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C64 -- C71 .. 0.26 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C69 -- C70 .. 0.26 Ang.
Alert level C
PLAT082_ALERT_2_C High R1 Value .................................. 0.15
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.27
PLAT213_ALERT_2_C Atom C31 has ADP max/min Ratio ..... 3.20 prola
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C32
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C41
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C48
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C62
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C72
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C42
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.29
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C31 - C32 ... 1.32 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C71 - C72 ... 1.32 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact S1 .. C74 .. 3.28 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact S4 .. C74 .. 3.22 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact S12 .. C68 .. 3.24 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact C42 .. C34 .. 3.13 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N21 -- C25 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C41 -- C42 .. 0.24 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C44 -- C45 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C47 -- C48 .. 0.25 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C47 -- C52 .. 0.23 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference S1 -- C1 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference S13 -- C11 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference S13 -- C13 .. 0.22 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C11 -- C12 .. 0.21 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C81
PLAT731_ALERT_1_C Bond Calc 1.38(4), Rep 1.383(19) ...... 2.11 su-Ra
C62 -C63 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.43(4), Rep 1.424(19) ...... 2.11 su-Ra
C63 -C64 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.39(4), Rep 1.385(18) ...... 2.22 su-Ra
C66 -C67 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.37(4), Rep 1.364(19) ...... 2.11 su-Ra
C68 -C69 1.555 1.555
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 9.16
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5.00 Perc.
PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C44 -C51 0.15 Ang.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 135
7 ALERT level A = In general: serious problem 22 ALERT level B = Potentially serious problem 34 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 28 ALERT type 2 Indicator that the structure model may be wrong or deficient 16 ALERT type 3 Indicator that the structure quality may be low 20 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
