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Acta Cryst. (2003). E59, i105-i106 [ doi:10.1107/S1600536803014272 ]
Online 30 June 2003
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(Cl-O) = 0.007 ÅNo syntax errors found ADDSYM reports no extra symmetry PLATON alerts of the form PLAT_7?? have been detected for an inorganic structure. These tests are under development for inorganics and comments are welcomed. It is not necessary to supply a data validation response form for these alerts at this time.Alert Level B:
CHEMS_01 Alert B The sum formula contains elements in the wrong order. H precedes Cl Sequence must be C, H, then alphabetical. PLAT_731 Alert B Bond Calc 0.88(5), Rep 0.890(10) ...... 5.00 su-Rat O1 -H1A 1.555 1.555 PLAT_731 Alert B Bond Calc 0.88(5), Rep 0.890(10) ...... 5.00 su-Rat O1 -H1B 1.555 1.555 PLAT_731 Alert B Bond Calc 0.88(6), Rep 0.880(10) ...... 6.00 su-Rat O2 -H2A 1.555 1.555 PLAT_731 Alert B Bond Calc 0.89(7), Rep 0.880(10) ...... 7.00 su-Rat O2 -H2B 1.555 1.555 PLAT_732 Alert B Angle Calc 110(11), Rep 110.4(18) ...... 6.11 su-Rat H2A -O2 -H2B 1.555 1.555 1.555 PLAT_735 Alert B D-H Calc 0.88(5), Rep 0.890(10) ...... 5.00 su-Rat O1 -H1B 1.555 1.555 PLAT_735 Alert B D-H Calc 0.88(5), Rep 0.890(10) ...... 5.00 su-Rat O1 -H1A 1.555 1.555 PLAT_735 Alert B D-H Calc 0.88(6), Rep 0.880(10) ...... 6.00 su-Rat O2 -H2A 1.555 1.555 PLAT_735 Alert B D-H Calc 0.89(7), Rep 0.880(10) ...... 7.00 su-Rat O2 -H2B 1.555 1.555Alert Level C:
PLAT_731 Alert C Bond Calc 1.413(13), Rep 1.412(6) ...... 2.17 su-Rat CL2 -O8 1.555 5.555 PLAT_731 Alert C Bond Calc 0.88(3), Rep 0.870(10) ...... 3.00 su-Rat O3 -H3A 1.555 1.555 PLAT_732 Alert C Angle Calc 109(6), Rep 109.0(17) ...... 3.53 su-Rat H1A -O1 -H1B 1.555 1.555 1.555 PLAT_735 Alert C D-H Calc 0.88(3), Rep 0.870(10) ...... 3.00 su-Rat O3 -H3A 1.555 1.555 PLAT_736 Alert C H...A Calc 2.44(7), Rep 2.44(3) ...... 2.33 su-Rat H2A -O4 1.555 1.655 General Notes
FORMU_01 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:H13 Cl3 Cu1 O18 Atom count from the _atom_site data: H10 Cl3 Cu1 O18 CELLZ_01 From the CIF: _cell_formula_units_Z 3 From the CIF: _chemical_formula_sum H13 Cl3 Cu O18 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff H 39.00 30.00 9.00 Cl 9.00 9.00 0.00 Cu 3.00 3.00 0.00 O 54.00 54.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional? REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.36 From the CIF: _reflns_number_total 1610 Count of symmetry unique reflns 940 Completeness (_total/calc) 171.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 670 Fraction of Friedel pairs measured 0.713 Are heavy atom types Z>Si present yes 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.
0 Alert Level A = Potentially serious problem
10 Alert Level B = Potential problem
5 Alert Level C = Please check
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