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Acta Cryst. (2014). E70, m181-m182
[ doi:10.1107/S1600536814007727 ]

Poly[[nona­aqua­bis­([mu]-5-hy­droxy­benzene-1,3-di­carboxyl­ato)(5-hy­droxy­benzene-1,3-di­carboxyl­ato)dicerium(III)] hexa­hydrate]

X. Fan, C. Daiguebonne, O. Guillou and M. Camara


Key indicators

checkCIF/PLATON results

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Alert level B PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 30.24 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O031 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O039 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O040 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O041 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O043 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O062 Check
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 1090.82 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 24.00 288.26 H 1.01 12.00 12.10 Ce 140.12 2.00 280.24 O 16.00 30.00 479.97 Calculated formula weight 1060.57 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT044_ALERT_1_C Calculated and Reported Density Dx Differ by .. 0.0528 Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 9.09 Note PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) Range 3.2 Ratio PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0098 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 Why ? PLAT975_ALERT_2_C Check Calcd Residual Density 0.88A From O4 0.67 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.91A From O16 0.64 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.93A From O18 0.63 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.80A From O16 0.57 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.89A From O2 0.57 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.83A From O17 0.54 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.78A From O3 0.53 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.73A From O062 0.52 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.83A From O6 0.52 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.80A From O19 0.48 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.99A From O6 0.48 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.83A From O2 0.45 eA-3 PLAT976_ALERT_2_C Check Calcd Residual Density 0.83A From O19 -0.51 eA-3 PLAT976_ALERT_2_C Check Calcd Residual Density 0.85A From O2 -0.45 eA-3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C24 H42 Ce2 O30 Atom count from the _atom_site data: C24 H12 Ce2 O30 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C24 H42 Ce2 O30 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 48.00 48.00 0.00 H 84.00 24.00 60.00 Ce 4.00 4.00 0.00 O 60.00 60.00 0.00 PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 3 Why ? PLAT033_ALERT_4_G Flack x Value Deviates > 2*sigma from Zero ..... 0.166 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT111_ALERT_2_G ADDSYM Detects (Pseudo) Centre of Symmetry ..... 85 %Fit PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. P21/n Check PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 11 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
0 ALERT level A = Most likely a serious problem - resolve or explain 7 ALERT level B = A potentially serious problem, consider carefully 22 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 25 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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