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Acta Cryst. (2003). E59, m849-m850  [ doi:10.1107/S1600536803019196 ]

catena-[[mu]6-1,2,4,5-Benzenetetracarboxylato-tetraaqua-dinickel(II)] dihydrate

S.-Y. Yang, L.-S. Long, R.-B. Huang, L.-S. Zheng and S. W. Ng


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checkCIF/PLATON results

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Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O3W' .. O3W = 2.03 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 1.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 5 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT745_ALERT_1_C D-H Calc 0.85(3), Rep 0.85000 ...... Missing su O1W -H1W1 1.555 1.555 PLAT745_ALERT_1_C D-H Calc 0.85(3), Rep 0.85000 ...... Missing su O1W -H1W2 1.555 1.555 PLAT745_ALERT_1_C D-H Calc 0.85(2), Rep 0.84000 ...... Missing su O2W -H2W2 1.555 1.555 PLAT745_ALERT_1_C D-H Calc 0.85(3), Rep 0.85000 ...... Missing su O2W -H2W1 1.555 1.555 PLAT746_ALERT_1_C H...A Calc 2.07(3), Rep 2.07000 ...... Missing su H1W1 -O1 1.555 2.665 PLAT746_ALERT_1_C H...A Calc 2.04(2), Rep 2.04000 ...... Missing su H2W2 -O2 1.555 1.565 PLAT746_ALERT_1_C H...A Calc 1.96(3), Rep 1.96000 ...... Missing su H2W1 -O3 1.555 1.555 PLAT748_ALERT_1_C D-H..A Calc 153(5), Rep 152.00 ...... Missing su O2W -H2W1 -O3 1.555 1.555 1.555
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 H14 Ni2 O14 Atom count from the _atom_site data: C10 H10 Ni2 O14 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 H14 Ni2 O14 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 10.00 10.00 0.00 H 14.00 10.00 4.00 Ni 2.00 2.00 0.00 O 14.00 14.00 0.00
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 18 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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