[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1434
[ doi:10.1107/S1600536812044303 ]

Pyridinium cis-diaquabis(oxalato-[kappa]2O,O')chromate(III)

J. Nenwa, O. Befolo, B. Gouet, M. Mbarki and B. P. T. Fokwa

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.944 PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 30.91 From the CIF: _diffrn_reflns_theta_full 30.91 From the CIF: _reflns_number_total 3703 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3924 Completeness (_total/calc) 94.37% PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.978 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 60.12 PLAT975_ALERT_2_C Positive Residual Density at 0.72A from O22 . 0.51 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.60A from O21 . -0.60 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C5 H6 N PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 5 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 215
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 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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