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[Contents scheme]

Acta Cryst. (2013). E69, m612-m613
[ doi:10.1107/S1600536813028304 ]

Rubidium penta­aqua­(L-serine)cobalt(II) hexa­hydrogenhexa­molybdocobaltate(III) L-serine monosolvate deca­hydrate

J. Iijima, H. Naruke and H. Takiyama


Key indicators

checkCIF/PLATON results

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Alert level A PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on Mo4 2.22 eA-3
Author Response: see _publ_section_exptl_refinement
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on    Mo2       2.02 eA-3  
Author Response: see _publ_section_exptl_refinement
PLAT975_ALERT_2_A Positive Residual Density at 0.91A from O31    .       2.15 eA-3  
Author Response: see _publ_section_exptl_refinement

Alert level B PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . Please Do ! PLAT213_ALERT_2_B Atom N2 has ADP max/min Ratio ..... 4.1 prolat PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O31 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O37 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O38 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O39 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O40 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O41 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O42 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O43 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O44 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O45 Check PLAT482_ALERT_4_B Small D-H..A Angle Rep for N1 .. O26 .. 89.00 Deg. PLAT482_ALERT_4_B Small D-H..A Angle Rep for N2 .. O28 .. 86.00 Deg. PLAT482_ALERT_4_B Small D-H..A Angle Rep for N2 .. O28 .. 85.00 Deg. PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 12 Why ? PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 3.47 eA-3 PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 3.36 eA-3 PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 3.22 eA-3 PLAT973_ALERT_2_B Large Calcd. Positive Residual Density on Mo5 1.87 eA-3
Author Response: see _publ_section_exptl_refinement

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 4 From the CIF: _chemical_formula_weight 1649.42 TEST: Calculate formula weight from _atom_site_* atom mass num sum Co 58.93 2.00 117.87 Mo 95.94 6.00 575.64 O 16.00 45.00 719.95 C 12.01 6.00 72.07 N 14.01 2.00 28.01 H 1.01 14.00 14.11 Rb 85.47 1.00 85.47 Calculated formula weight 1613.12 DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.610 Test value = 3.150 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by .. 36.26 Check PLAT044_ALERT_1_C Calculated and Reported Density Dx Differ by .. 0.0545 Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 9.99 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.28 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 3.61 eA-3 PLAT214_ALERT_2_C Atom O38 (Anion/Solvent) ADP max/min Ratio 4.3 prolat PLAT480_ALERT_4_C Long H...A H-Bond Reported H12 .. O28 .. 2.61 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O30 .. O40 .. 91.00 Deg. PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.15 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.65 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.50A from N2 . 1.34 eA-3
Author Response: see _publ_section_exptl_refinement
PLAT975_ALERT_2_C Positive Residual Density at 0.87A from O42    .       0.72 eA-3  
Author Response: see _publ_section_exptl_refinement
PLAT975_ALERT_2_C Positive Residual Density at 0.79A from O24    .       0.68 eA-3  
Author Response: see _publ_section_exptl_refinement
PLAT976_ALERT_2_C Negative Residual Density at 1.05A from O30    .      -0.56 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:C6 H50 Co2 Mo6 N2 O45 Rb1 Atom count from the _atom_site data: C6 H14 Co2 Mo6 N2 O45 Rb1 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 4 From the CIF: _chemical_formula_sum C6 H50 Co2 Mo6 N2 O45 Rb TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 24.00 24.00 0.00 H 200.00 56.00 144.00 Co 8.00 8.00 0.00 Mo 24.00 24.00 0.00 N 8.00 8.00 0.00 O 180.00 180.00 0.00 Rb 4.00 4.00 0.00 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 ? PLAT033_ALERT_4_G Flack x Value Deviates > 2*sigma from Zero ..... 0.025 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 9.08 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mo6 -- O12 .. 5.3 su PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C3 H7 N O3 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 9 O PLAT791_ALERT_4_G The Model has Chirality at C2 (Verify) S PLAT791_ALERT_4_G The Model has Chirality at C5 (Verify) S PLAT794_ALERT_5_G Tentative Bond Valency for Co2 (III) ..... 1.69 Note PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack Please Check
3 ALERT level A = Most likely a serious problem - resolve or explain 20 ALERT level B = A potentially serious problem, consider carefully 21 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 34 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 12 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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