(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i145-i146 [ doi:10.1107/S1600536806006593 ]

Diammonium diaquapentanitratocerate(III) dihydrate

M. Najafpour and P. Starynowicz

Online 14 June 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (O-N) = 0.007 Å
H-atom completeness 63%
R factor = 0.027
wR factor = 0.075
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level A
TYPE101_ALERT_1_A  _atom_site_fract_x is not of type numb.
TYPE102_ALERT_1_A  _atom_site_fract_y is not of type numb.
TYPE103_ALERT_1_A  _atom_site_fract_z is not of type numb.
TYPE104_ALERT_1_A  _atom_site_U_iso_or_equiv is not of type char.
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)         H1W2     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW2

Author Response: This is water/ammonium; no attempt to locate the H atoms was undertaken


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.52 Ratio 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N1     
PLAT430_ALERT_2_B Short Inter D...A Contact  OW2    ..  N4      ..       2.84 Ang.  

Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as analytical
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           558.32
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    0.00    0.00
           H         1.01   10.00   10.08
           N        14.01    7.00   98.05
           O        16.00   19.00  303.98
           Ce      140.12    1.00  140.12
           Calculated formula weight              552.23
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     558.32       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1742.60 Ang-3 
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          2       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Ce     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   OW1    -   H2W1   ...       1.07 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  OW2    ..  O7      ..       2.85 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  OW2    ..  OW2     ..       2.85 Ang.  
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H2W2     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H2W2     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H1N4     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H2N4     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H3N4     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H4N4     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10       

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:H16 Ce1 N7 O19
            Atom count from the _atom_site data:  H10 Ce1 N7 O19
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  Ce H16 N7 O19
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Ce         4.00      4.00    0.00
           H         64.00     40.00   24.00
           N         28.00     28.00    0.00
           O         76.00     76.00    0.00

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

  20 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion