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Acta Cryst. (2005). E61, m1520-m1522  [ doi:10.1107/S1600536805021409 ]

Tetrapyridinium tetrasulfatozirconate(IV) monohydrate

Y.-L. Fu, Z.-W. Xu, J.-L. Ren and S. W. Ng

Online 9 July 2005


Key indicators

checkCIF/PLATON results

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Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1W .. H3N .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1W .. H3N .. 2.09 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.768 0.955 Tmin(prime) and Tmax expected: 0.888 0.953 RR(prime) = 0.863 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.86 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C9 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C10 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT731_ALERT_1_C Bond Calc 1.336(11), Rep 1.336(5) ...... 2.20 su-Rat N2 -C8 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.362(13), Rep 1.362(5) ...... 2.60 su-Rat N3 -C9 1.555 4.655 PLAT731_ALERT_1_C Bond Calc 1.362(13), Rep 1.362(5) ...... 2.60 su-Rat N3 -C9 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.380(11), Rep 1.380(5) ...... 2.20 su-Rat C4 -C5 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.389(12), Rep 1.388(5) ...... 2.40 su-Rat C5 -C6 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.388(12), Rep 1.389(5) ...... 2.40 su-Rat C6 -C7 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.382(12), Rep 1.381(5) ...... 2.40 su-Rat C7 -C8 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.382(14), Rep 1.381(5) ...... 2.80 su-Rat C9 -C10 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.380(16), Rep 1.380(5) ...... 3.20 su-Rat C10 -C11 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.380(16), Rep 1.380(5) ...... 3.20 su-Rat C11 -C10 1.555 4.655 PLAT733_ALERT_1_C Torsion Calc 178.6(3), Rep 178.57(12) ...... 2.50 su-Rat O7 -ZR1 -O7 -S3 4.655 1.555 1.555 1.555 PLAT733_ALERT_1_C Torsion Calc 0.1(11), Rep 0.0(3) ...... 3.67 su-Rat N1 -C1 -C2 -C3 1.555 1.555 1.555 1.555 PLAT733_ALERT_1_C Torsion Calc -0.2(14), Rep -0.1(6) ...... 2.33 su-Rat C1 -C2 -C3 -C2 1.555 1.555 1.555 4.655 PLAT733_ALERT_1_C Torsion Calc 0.4(12), Rep 0.3(3) ...... 4.00 su-Rat N2 -C4 -C5 -C6 1.555 1.555 1.555 1.555 PLAT733_ALERT_1_C Torsion Calc 0.6(19), Rep 0.5(6) ...... 3.17 su-Rat C9 -C10 -C11 -C10 1.555 1.555 1.555 4.655
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: C20 H26 N4 O17 S4 Zr1 Atom count from _chemical_formula_moiety:C20 H26 O17 S4 Zr1 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 27.50 From the CIF: _reflns_number_total 3766 Count of symmetry unique reflns 2009 Completeness (_total/calc) 187.46% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1757 Fraction of Friedel pairs measured 0.875 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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

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