[Open access]

Acta Cryst. (2013). E69, i13
[ doi:10.1107/S1600536813001608 ]

Dihydronium tetrachromate(VI), (H3O)2Cr4O13

V. Kulikov and G. Meyer


Key indicators

checkCIF/PLATON results

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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.946 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
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 454.05 TEST: Calculate formula weight from _atom_site_* atom mass num sum O 16.00 15.00 239.99 H 1.01 0.00 0.00 Cr 52.00 4.00 207.98 Calculated formula weight 447.97 STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.530 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 454.05 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cr1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cr4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Cr4 O13 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 39 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 78 Perc. PLAT975_ALERT_2_C Positive Residual Density at 0.97A from O1W . 0.42 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.99A from O13 . -0.49 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.90A from O13 . -0.48 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.93A from O32 . -0.42 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H6 Cr4 O15 Atom count from _chemical_formula_moiety:H9 Cr4 O16 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:H6 Cr4 O15 Atom count from the _atom_site data: Cr4 O15 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 Cr4 H6 O15 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Cr 8.00 8.00 0.00 H 12.00 0.00 12.00 O 30.00 30.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 1.00 mm PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 40
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 1 ALERT type 5 Informative message, check

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