(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m781-m783 [ doi:10.1107/S1600536805009517 ]

A 1:1 adduct of 3-(piperidin-1-yl)propionic acid with triphenyltin chloride

Y.-K. Yan and L. E. Khoo

Online 31 March 2005

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.013 Å
H-atom completeness 97%
Disorder in solvent or counterion
R factor = 0.045
wR factor = 0.126
Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.00 Deg.

Author Response: The data was collected several years ago and we have no chance of collecting more extensive data as the chemist who prepared the compounds is now retired. The structure is however half of the story begun in the previous paper, Part 1.


Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5723
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      24.00 Deg.  
PLAT327_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....      >C100     

Alert level C
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)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          4       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.95 Ratio 
PLAT221_ALERT_4_C Large Solvent/Anion Cl     Ueq(max)/Ueq(min) ...       3.64 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C33     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl21     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl22     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl31     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl33     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       Cl23     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C200     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C300     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl13   ..  O1      ..       3.19 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C33    ..  Cl22    ..       3.17 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C26 H30 Cl N O2 Sn                                                

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:C27 H31 Cl4 N1 O2 Sn1
            Atom count from the _atom_site data:  C27 H30 Cl4 N1 O2 Sn1
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  C27 H31 Cl4 N O2 Sn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        108.00    108.00    0.00
           H        124.00    120.00    4.00
           Cl        16.00     16.00    0.00
           N          4.00      4.00    0.00
           O          8.00      8.00    0.00
           Sn         4.00      4.00    0.00

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

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