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[Contents scheme]

Acta Cryst. (2012). E68, m1351
[ doi:10.1107/S1600536812042134 ]

trans-Dichloridobis(4-nitroaniline-[kappa]N1)palladium(II)

T.-J. Feng


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 49 Perc. PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.460 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.599 10 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT926_ALERT_1_C Reported and Calculated R1 Differ by ......... 0.0013 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0039 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 28.46
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.20 From the CIF: _reflns_number_total 2135 Count of symmetry unique reflns 1450 Completeness (_total/calc) 147.24% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 685 Fraction of Friedel pairs measured 0.472 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.460 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 94 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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