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[Contents scheme]

Acta Cryst. (2012). E68, m1325-m1326
[ doi:10.1107/S1600536812040950 ]

2-Aminopyridinium trans-diaquabis(oxalato-[kappa]2O,O)chromate(III)

J. Nenwa, G. Bebga, S. Martin, M. M. Bélombé, M. Mbarki and B. P. T. Fokwa


Key indicators

checkCIF/PLATON results

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Alert level B PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.1 Ratio
Alert level C SHFSU01_ALERT_2_C Test not performed. _refine_ls_shift/su_max and _refine_ls_shift/esd_max not present. Absolute value of the parameter shift to su ratio given 0.001 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 90 Perc. PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... 0.0023 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.134 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0022 PLAT928_ALERT_1_C Reported and Calculated S value Differ by . 0.134
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 30.66 From the CIF: _reflns_number_total 3716 Count of symmetry unique reflns 2009 Completeness (_total/calc) 184.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1707 Fraction of Friedel pairs measured 0.850 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 20 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 6 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.250 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 9 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 21 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 83
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 4 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 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Main Autor: Idea and writes the manuscript Synthesis and crystal growth: Sign\'e and Gouet Figures drawing and Discussion: B\'elomb\'e Structure solution and refinement: Fokwa and Mbarki

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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