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)
S = 1.056 Npar= 199

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

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