(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1117-m1119 [ doi:10.1107/S1600536804016435 ]

Tris[bis(trimethylsilyl)amido]samarium tetrahydrofuran solvate

J. Sundermeyer, A. Khvorost and K. Harms

Online 17 July 2004

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (Si-C) = 0.007 Å
R factor = 0.061
wR factor = 0.104
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        O90     

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.118
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C93     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C94     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C92     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating....         N1     
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.79 Deg.  
              N1   -SI1  -SM1     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.95 Deg.  
              SM1  -N1   -SM1     4.664   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C18 H54 N3 Si6 Sm                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C24 H48 O6                                                        

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:C22 H62 N3 O1 Si6 Sm1
            Atom count from the _atom_site data:  C22.08 H62.16 N3 O1.02 Si6 Sm1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C22 H62 N3 O Si6 Sm
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         44.00     44.16   -0.16
           H        124.00    124.32   -0.32
           N          6.00      6.00    0.00
           O          2.00      2.04   -0.04
           Si        12.00     12.00    0.00
           Sm         2.00      2.00    0.00

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

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