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Acta Cryst. (2013). E69, m360-m361  [ doi:10.1107/S1600536813014712 ]

Bis{[2,2'-(5,8,11-trithia-2,14-diazapentadeca-1,14-diene-1,15-diyl)diphenolato]palladium(II)} acetonitrile monosolvate

L. N. Dawe, B. Adhikary, J. L. Collins and C. R. Lucas


Key indicators

checkCIF/PLATON results

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Alert level B PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 14
Author Response: Data completeness is 99.6%. These missing reflections have not inhibiting the solution or model presented herein.

Alert level C PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C45
Author Response: C45 is part of a lattice solvent molecule of acetonitrile. This warning does not indicate that an atom type has been incorrectly assigned.
PLAT410_ALERT_2_C Short Intra H...H Contact  H32A   ..  H34B    ..       1.96 Ang. 
Author Response: H34B is part of a minor disorder component (occupancy = 0.211(9). Both H32A and H34B were introduced in calculated positions and refined on a riding model.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.452      
Author Response: The large value of K is for the Fc/Fc(max) = 0.000 group. All other groups have K between 0.906 and 1.032.
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         24      
Author Response: Data completeness is 99.6%. These missing reflections have not inhibiting the solution or model presented herein.
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Pd2       1.13 eA-3 
Author Response: There is no evidence to suggest that this residual electron density on the heavy atom sites results from unaccounted for twinning or wrongly assigned atom types.
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Pd1       1.04 eA-3 
Author Response: There is no evidence to suggest that this residual electron density on the heavy atom sites results from unaccounted for twinning or wrongly assigned atom types.

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.19
Author Response: Since the analysis of variance does contain one group with a large K value, it is perhaps unsurprising that this WGHT is unusually large. The recommended weighting scheme did converge, and there is no evidence to suggest unresolved twinning.
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          7 %    
Author Response: Both complexes in the asymmetric unit exhibited disorder in part of the non-bonded ligand chains (S-C-C-S). This disorder was modeled and a discussion has been included herein. Further, the treatment of this disorder can be examined under iucr_refine_instructions_details.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C2 H3 N                                                          
Author Response: The lattice solvent acetonitrile was positioned as closely as possible to the two Pd complexes which are in the asymmetric unit.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         74      
Author Response: Similarity and distance restraints were applied to atoms in the disorder groups. This information is included in iucr_refine_instructions_details. Further, SHELXL-2013 includes each Uij component in calculating the total number of restraints (as listed in shelxl.lst.)
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         54      
Author Response: Data completeness is 99.6%. These missing reflections have not inhibiting the solution or model presented herein.

0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 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 1 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 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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