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Acta Cryst. (2001). E57, m359-m360  [ doi:10.1107/S1600536801011710 ]


J.-H. Luo, M.-C. Hong, Y.-C. Liang and R. Cao

Key indicators

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

Red Alert Alert Level A:
CHEMW_01 Alert A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 331.7862 Formula weight given = 165.9000 DENSD_01 Alert A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 Crystal density given = 1.657 Calculated crystal density = 0.829
Yellow Alert Alert Level C:
CHEMW_01 Alert C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT_420 Alert C D-H Without Acceptor N(5) - H(5A) ? General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.353 Tmax scaled 0.743 Tmin scaled 0.679 CHEMW_03 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 165.90 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 10.00 120.11 H 1.01 8.00 8.06 N 14.01 10.00 140.07 Cu 63.55 1.00 63.55 Calculated formula weight 331.79 ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10
2 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

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