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Acta Cryst. (2006). E62, o1170-o1172 [ doi:10.1107/S1600536806005812 ]
Pamoic acid determined from powder diffraction data
Online 28 February 2006
Key indicators
- Powder unknown study
- T = 298 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.005 Å
- R factor = 0.000
- wR factor = 0.000
- Data-to-parameter ratio = 0.0
checkCIF/PLATON results
No syntax errors found
Alert level A
RADNT01_ALERT_1_A The radiation type should contain one of the following
* 'Cu K\a'
* 'Mo K\a'
* 'Ag K\a'
* neutron
* synchrotron
| Author Response: We employed Cobalt K alpha 1 radiation, not currently a cif option.
|
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 1.610
Additional refinement cycles may be required.
| Author Response: As noted in _pd_proc_ls_special_details the refinement was
characterised by a relatively shallow minimum with respect to the lattice
parameters and zero point which were refined for the final cycle to
generate esds.
|
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.61
| Author Response: As SHFSU01_I
|
Alert level B
PLAT731_ALERT_1_B Bond Calc 1.385(5), Rep 1.3845(11) ...... 4.55 su-Rat
C2 -C3 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.420(6), Rep 1.4201(11) ...... 5.45 su-Rat
C3 -C4 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.493(6), Rep 1.4930(12) ...... 5.00 su-Rat
C4 -C5 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.406(5), Rep 1.4063(11) ...... 4.55 su-Rat
C6 -C7 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.404(5), Rep 1.4035(11) ...... 4.55 su-Rat
C7 -C12 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.349(6), Rep 1.3494(12) ...... 5.00 su-Rat
C8 -C9 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.404(7), Rep 1.4046(12) ...... 5.83 su-Rat
C9 -C10 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.375(5), Rep 1.3744(12) ...... 4.17 su-Rat
C10 -C11 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 1.425(5), Rep 1.4253(12) ...... 4.17 su-Rat
C11 -C12 1.555 1.555
PLAT732_ALERT_1_B Angle Calc 120.6(4), Rep 120.54(9) ...... 4.44 su-Rat
C3 -C4 -C6 1.555 1.555 1.555
PLAT732_ALERT_1_B Angle Calc 119.2(4), Rep 119.25(9) ...... 4.44 su-Rat
C5 -C4 -C6 1.555 1.555 1.555
Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
PLAT410_ALERT_2_C Short Intra H...H Contact H1 .. H11 .. 1.91 Ang.
PLAT731_ALERT_1_C Bond Calc 1.434(3), Rep 1.4337(11) ...... 2.73 su-Rat
C2 -C12 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.359(4), Rep 1.3587(12) ...... 3.33 su-Rat
C3 -O1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.371(4), Rep 1.3707(12) ...... 3.33 su-Rat
C4 -C6 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.408(4), Rep 1.4078(12) ...... 3.33 su-Rat
C7 -C8 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 118.8(3), Rep 118.84(8) ...... 3.75 su-Rat
C3 -C2 -C12 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.1(3), Rep 120.13(14) ...... 2.14 su-Rat
C2 -C3 -C4 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 119.8(4), Rep 119.80(11) ...... 3.64 su-Rat
C2 -C3 -O1 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.1(4), Rep 120.07(13) ...... 3.08 su-Rat
C4 -C3 -O1 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.1(4), Rep 120.09(12) ...... 3.33 su-Rat
C4 -C5 -O3 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.3(5), Rep 120.31(14) ...... 3.57 su-Rat
O2 -C5 -O3 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.1(3), Rep 120.12(9) ...... 3.33 su-Rat
C4 -C6 -C7 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.0(3), Rep 119.99(10) ...... 3.00 su-Rat
C6 -C7 -C8 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.0(3), Rep 120.01(9) ...... 3.33 su-Rat
C8 -C7 -C12 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.3(4), Rep 120.28(12) ...... 3.33 su-Rat
C7 -C8 -C9 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.7(3), Rep 120.66(14) ...... 2.14 su-Rat
C8 -C9 -C10 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.6(4), Rep 120.60(11) ...... 3.64 su-Rat
C9 -C10 -C11 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 119.3(4), Rep 119.26(10) ...... 4.00 su-Rat
C10 -C11 -C12 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 119.4(3), Rep 119.36(9) ...... 3.33 su-Rat
C2 -C12 -C7 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 120.7(3), Rep 120.75(9) ...... 3.33 su-Rat
C2 -C12 -C11 1.555 1.555 1.555
3 ALERT level A = In general: serious problem
11 ALERT level B = Potentially serious problem
23 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
32 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
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