(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, m32-m34 [ doi:10.1107/S1600536803027557 ]
Tetra--L-isoleucine-bis[tetraaquasamarium(III)] hexaperchlorate

J. Wang, C. Niu, N. Hu and J. Ni

Online 12 December 2003
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.024 Å
H-atom completeness 77%
Disorder in solvent or counterion
R factor = 0.052
wR factor = 0.139
Data-to-parameter ratio = 10.1
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C3     
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         24       
PLAT430_ALERT_2_B Short Inter D...A Contact  OW1    ..  O9       =       2.84 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW2    ..  O5       =       2.78 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW3    ..  O16      =       2.83 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O13'   ..  O13'     =       2.66 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.398     0.473
            Tmin and Tmax expected:      0.337     0.473
            RR =      1.180
            Please check that your absorption correction is appropriate.
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                    2
           From the CIF: _chemical_formula_weight          1566.22
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   24.00  288.26
           H         1.01   52.00   52.42
           N        14.01    4.00   56.03
           O        16.00   39.99  639.83
           Cl       35.45    6.00  212.65
           Sm      150.36    2.00  300.72
           Calculated formula weight             1549.91
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1566.22       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.18       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... =          5       
PLAT221_ALERT_4_C Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       3.22 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.23 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Sm1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Sm2     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C9     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl3     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       Cl3'     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl1     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl2     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C3     -   C4       =       1.43 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  OW1    ..  O13      =       2.85 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  OW3    ..  O10      =       2.85 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  OW4    ..  O6       =       2.85 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C9     ..  O14'     =       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C10    ..  O13'     =       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C10    ..  O15'     =       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C10    ..  Cl3'     =       3.23 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C12    ..  O13'     =       3.00 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C12    ..  O14'     =       3.00 Ang.  
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      65.00 A   3  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT731_ALERT_1_C Bond    Calc     1.45(3), Rep   1.443(12) ......       2.50 su-Rat
              CL2  -O11     1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              Cl O4                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              Cl O4                                                             

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:C24 H68 Cl6 N4 O40 Sm2
            Atom count from the _atom_site data:  C24 H52 Cl6.002999 N4 O39.99200
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    2
           From the CIF: _chemical_formula_sum  C24 H68 Cl6 N4 O40 Sm2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H        136.00    104.00   32.00
           Cl        12.00     12.00    0.00
           N          8.00      8.00    0.00
           O         80.00     79.98    0.02
           Sm         4.00      4.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.02
           From the CIF: _reflns_number_total               3400
           Count of symmetry unique reflns         3084
           Completeness (_total/calc)            110.25%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       316
           Fraction of Friedel pairs measured     0.102
           Are heavy atom types Z>Si present          yes

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  23 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