[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m680-m681
[ doi:10.1107/S1600536813031577 ]

Poly[[octaaqua-[mu]4-(benzene-1,2,4,5-tetra­carboxyl­ato)-dicobalt(II)] octa­hydrate]

M. Camara, M. Tine, C. Daiguebonne, O. Guillou and T. Roisnel


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = triclinic PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O14 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O16 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O17 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 1 From the CIF: _chemical_formula_weight 656.22 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 10.00 120.11 H 1.01 18.00 18.14 Co 58.93 2.00 117.87 O 16.00 24.00 383.98 Calculated formula weight 640.10 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by .. 8.06 Check PLAT044_ALERT_1_C Calculated and Reported Density Dx Differ by .. 0.0494 Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Co2 Check PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C5 H9 Co O8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 24.77 PLAT975_ALERT_2_C Positive Residual Density at 0.80A from O4 . 0.52 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.46A from O4 . 0.43 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.87A from O2 . 0.40 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.52A from O17 . -0.90 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.61A from O16 . -0.86 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.57A from O15 . -0.81 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.63A from O15 . -0.79 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.73A from O14 . -0.79 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.71A from O14 . -0.76 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O16 . -0.75 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.69A from O15 . -0.72 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.59A from O14 . -0.68 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.80A from O14 . -0.68 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.73A from O17 . -0.61 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:C10 H34 Co2 O24 Atom count from the _atom_site data: C10 H18 Co2 O24 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 1 From the CIF: _chemical_formula_sum C10 H34 Co2 O24 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 10.00 10.00 0.00 H 34.00 18.00 16.00 Co 2.00 2.00 0.00 O 24.00 24.00 0.00 PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 2 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 .............. 8 Why ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 O PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 29
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 27 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster