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Acta Cryst. (2002). E58, m324-m325 [ doi:10.1107/S1600536802009601 ]
Online 8 June 2002
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(C-C) = 0.007 ÅNo syntax errors found ADDSYM reports no extra symmetryAlert Level A:
ABSMU_01 Alert A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 3.653 Value of mu given = 1.826 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 = 1.964 Calculated crystal density = 3.927 PLAT_701 Alert A Bond Calc 2.391(6), Rep 1.335(6), Dev. 176.00 Sigma N1 -C1 1.555 1.555 PLAT_701 Alert A Bond Calc 2.943(7), Rep 1.499(8), Dev. 206.29 Sigma C3 -C3 1.555 7.565 PLAT_701 Alert A Bond Calc 2.258(9), Rep 1.375(7), Dev. 98.11 Sigma C4 -C5 1.555 1.555 PLAT_702 Alert A Angle Calc 28.6(3), Rep 115.9(4), Dev. 291.00 Sigma C5 -N1 -C1 1.555 1.555 1.555 PLAT_702 Alert A Angle Calc 178.1(5), Rep 121.4(3), Dev. 113.40 Sigma C4 -C3 -C3 1.555 1.555 7.565 PLAT_702 Alert A Angle Calc 92.2(4), Rep 119.4(5), Dev. 68.00 Sigma C5 -C4 -C3 1.555 1.555 1.555 PLAT_702 Alert A Angle Calc 32.0(2), Rep 124.3(5), Dev. 461.50 Sigma N1 -C5 -C4 1.555 1.555 1.555 PLAT_722 Alert A Angle Calc 147.64, Rep 118.10, Dev. 29.54 Deg. N1 -C1 -H1A 1.555 1.555 1.555 PLAT_722 Alert A Angle Calc 149.96, Rep 120.30, Dev. 29.66 Deg. C5 -C4 -H4A 1.555 1.555 1.555Alert Level B:
PLAT_722 Alert B Angle Calc 117.83, Rep 120.30, Dev. 2.47 Deg. C3 -C4 -H4A 1.555 1.555 1.555Alert Level C:
PLAT_701 Alert C Bond Calc 1.237(9), Rep 1.249(8), Dev. 1.33 Sigma N2 -O1 1.555 1.555 PLAT_701 Alert C Bond Calc 1.374(7), Rep 1.387(7), Dev. 1.86 Sigma C3 -C4 1.555 1.555 PLAT_702 Alert C Angle Calc 119.6(7), Rep 120.4(7), Dev. 1.14 Sigma O2 -N2 -O1 1.555 1.555 1.555 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ AG AG N1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ AG AG N1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C2 C1 C2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C2 C2 C3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C2 C2 H2A PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ AG N1 AG N1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ AG C5 N1 AG PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ AG C1 N1 AG PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 N1 C1 C2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C2 C1 H1A PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C1 C2 C3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C1 C2 H2A PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C3 C2 H2A PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C2 C3 C4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C2 C2 C3 C3 PLAT_732 Alert C Angle Calc 32.0(2), Rep 124.3(5) .... 2.50 s.u-Ratio N1 -C5 -C4 1.555 1.555 1.555 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:C10 H8 Ag1 N3 O3 Atom count from the _atom_site data: C5 H4 Ag0.5 N1.5 O1.5 CELLZ_01 From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C10 H8 Ag N3 O3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 80.00 40.00 40.00 H 64.00 32.00 32.00 Ag 8.00 4.00 4.00 N 24.00 12.00 12.00 O 24.00 12.00 12.00 Difference between formula and atom_site contents detected. ALERT: Large difference may be due to a symmetry error - see SYMMG tests CHEMW_03 From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_weight 326.06 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 5.00 60.06 H 1.01 4.00 4.03 N 14.01 1.50 21.01 O 16.00 1.50 24.00 Ag 107.87 0.50 53.93 Calculated formula weight 163.03 ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10
11 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
19 Alert Level C = Please check
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