checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: |
C-C = 0.0077 A |
Wavelength=0.71069 |
Cell: |
a=14.6453(15) |
b=5.8392(7) |
c=19.602(2) |
|
alpha=90 |
beta=99.978(7) |
gamma=90 |
Temperature: |
150 K |
|
|
|
Calculated |
Reported |
Volume |
1651.0(3)
|
1650.9(3) |
Space group |
P 21/n |
P2(1)/n |
Hall group |
-P 2yn |
? |
Moiety formula |
C17 H10 S5
|
?
|
Sum formula |
C17 H10 S5
|
C17 H10 S5
|
Mr |
374.60 |
374.55
|
Dx,g cm-3 |
1.507 |
1.507
|
Z |
4 |
4
|
Mu (mm-1) |
0.693 |
0.693
|
F000 |
768.0 |
768.0 |
F000' |
770.66
|
|
h,k,lmax |
17,6,23 |
16,6,23 |
Nref |
2917 |
2345 |
Tmin,Tmax |
0.913,0.927 |
|
Tmin' |
0.785 |
|
Correction method= Not given |
|
Data completeness= 0.804 |
Theta(max)= 25.050 |
R(reflections)= 0.0424( 1493) |
wR2(reflections)= 0.0922( 2345) |
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
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.05
From the CIF: _reflns_number_total 2345
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 2917
Completeness (_total/calc) 80.39%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.80
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00
PLAT213_ALERT_2_A Atom C4 has ADP max/min Ratio ..... 6.10 prola
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level B
PLAT213_ALERT_2_B Atom C5 has ADP max/min Ratio ..... 4.60 prola
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.02 Ratio
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C4
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C5
Alert level C
WEIGH01_ALERT_1_C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000
Weighting scheme identified as calc
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S4
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S5
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.87
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.36 Ang.
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H7
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H8
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H9
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H10
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H11
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H14
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H15
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H16
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H17
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.15 Ang.
Alert level G
GOODF01_ALERT_1_G _refine_ls_goodness_of_fit_obs is an old dataname which has
been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G _reflns_observed_criterion is an old dataname which has been
superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G _reflns_number_observed is an old dataname which has been
superceded by _reflns_number_gt
RFACG01_ALERT_3_G _refine_ls_R_factor_obs is an old dataname which has been
superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G _refine_ls_wR_factor_obs is an old dataname which has been
superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G _refine_ls_shift/esd_max is an old dataname which has been
superceded by _refine_ls_shift/su_max
PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C4
PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C5
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found !
6 ALERT level A = In general: serious problem
4 ALERT level B = Potentially serious problem
22 ALERT level C = Check and explain
10 ALERT level G = General alerts; check
8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
14 ALERT type 2 Indicator that the structure model may be wrong or deficient
7 ALERT type 3 Indicator that the structure quality may be low
12 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 s92 - ellipsoid plot |
|
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
|