(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3591-m3593 [ doi:10.1107/S1600536806050550 ]

Ammonium trichloro(hexamethylenetetramine)zincate(II) sesquihydrate

Y.-Q. Cheng, L.-P. Lv, J.-W. Xie, H.-B. Wang and Z.-M. Jin

Online 30 November 2006

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (N-C) = 0.004 Å
H-atom completeness 95%
Disorder in main residue
R factor = 0.040
wR factor = 0.093
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




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 ............       0.50 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O2     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O2'     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  O2      ..       3.26 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A    ..  CL1     ..       2.87 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5A    ..  CL2     ..       2.90 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6A    ..  CL2     ..       2.86 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.823(18) ......       2.22 su-Ra
              O1   -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.842(19) ......       2.11 su-Ra
              O1   -H1WB    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.823(18) ......       2.22 su-Ra
              O1   -H1#     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.842(19) ......       2.11 su-Ra
              O1   -H2#     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.842(19) ......       2.11 su-Ra
              O1   -H2#     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.842(19) ......       2.11 su-Ra
              O1   -H2#     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.842(19) ......       2.11 su-Ra
              O1   -H2#     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.01(4), Rep   2.012(19) ......       2.11 su-Ra
              H1#  -N4      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:C6 H19 Cl3 N5 O1.5 Zn1
            Atom count from the _atom_site data:  C6 H18 Cl3 N5 O1.5 Zn1
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    4
           From the CIF: _chemical_formula_sum  C6 H19 Cl3 N5 O1.50 Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         24.00     24.00    0.00
           H         76.00     72.00    4.00
           Cl        12.00     12.00    0.00
           N         20.00     20.00    0.00
           O          6.00      6.00    0.00
           Zn         4.00      4.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check