checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
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Datablock: 2009src1086
| Bond precision: |
C-C = 0.0164 A |
Wavelength=0.71073 |
| Cell: |
a=15.2470(5) |
b=15.2470(5) |
c=43.4821(18) |
|
alpha=90 |
beta=90 |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
10108.3(6)
|
10108.3(6) |
| Space group |
P 41 21 2 |
P4(1)2(1)2 |
| Hall group |
P 4abw 2nw |
? |
| Moiety formula |
C36 H81 N3 O12 P3 Sm
|
?
|
| Sum formula |
C36 H81 N3 O12 P3 Sm
|
C36 H81 N3 O12 P3 Sm
|
| Mr |
991.31 |
991.30
|
| Dx,g cm-3 |
1.303 |
1.303
|
| Z |
8 |
8
|
| Mu (mm-1) |
1.309 |
1.309
|
| F000 |
4168.0 |
4168.0 |
| F000' |
4170.71
|
|
| h,k,lmax |
19,19,56 |
18,19,56 |
| Nref |
6585[ 11579] |
11524 |
| Tmin,Tmax |
0.815,0.877 |
0.818,0.880 |
| Tmin' |
0.811 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 1.75/1.00 |
Theta(max)= 27.480 |
| R(reflections)= 0.0823( 7298) |
wR2(reflections)= 0.1777( 11524) |
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for P102
PLAT432_ALERT_2_A Short Inter X...Y Contact C119 .. C124 .. 2.55 Ang.
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.01 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P2
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H8B .. H35C .. 2.01 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference P2 -- C21 .. 0.28 Ang.
Alert level C
PLAT213_ALERT_2_C Atom C123 has ADP max/min Ratio ..... 3.30 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.44 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C126
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C134
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 16
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C12 ... 1.42 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact C24 .. C31 .. 3.14 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 36.00 A**3
PLAT234_ALERT_4_C Large Hirshfeld Difference P2 -- O2 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference P2 -- C17 .. 0.22 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C134 -- C135 .. 0.22 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 27.48
From the CIF: _reflns_number_total 11524
Count of symmetry unique reflns 6585
Completeness (_total/calc) 175.00%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 4939
Fraction of Friedel pairs measured 0.750
Are heavy atom types Z>Si present yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 69.47
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 34.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 970
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
2 ALERT level A = In general: serious problem
4 ALERT level B = Potentially serious problem
16 ALERT level C = Check and explain
5 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
15 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
7 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
|
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
PLATON version of 13/08/2009; check.def file version of 12/08/2009
| Datablock 2009src1086 - ellipsoid plot |
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