[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3298-o3299
[ doi:10.1107/S1600536812045254 ]

1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane

K. Mulla, Y. Zhao and L. N. Dawe


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S3 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0043 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.35 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H7 .. H29E .. 2.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H25 .. S2 .. 3.00 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.170 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 10 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6
Author Response: One terminal S-Me group was disordered with two orientations; S4-C29 (and corresponding H-atoms) had occupancy 0.809(5) while S4A-C29A (and corresponding H-atoms) had occupancy 0.191(5). A distance restraint (SADI) was applied to the S3-C28, S4-C29 and S4A-C29A bonds.
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in CIF ...          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.58      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         S4     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          6 Perc.
Author Response: One terminal S-Me group was disordered with two orientations; S4-C29 (and corresponding H-atoms) had occupancy 0.809(5) while S4A-C29A (and corresponding H-atoms) had occupancy 0.191(5).
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
Author Response: One terminal S-Me group was disordered with two orientations; S4-C29 (and corresponding H-atoms) had occupancy 0.809(5) while S4A-C29A (and corresponding H-atoms) had occupancy 0.191(5). A distance restraint (SADI) was applied to the S3-C28, S4-C29 and S4A-C29A bonds.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          5      

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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