(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m1387-m1388 [ doi:10.1107/S1600536804021622 ]

Bis(-N-methylethylamido)bis[tert-butylchloroaluminium]

E. Hecht

Online 11 September 2004

Key indicators

Single-crystal X-ray study
T = 213 K
Mean (C-C) = 0.007 Å
R factor = 0.060
wR factor = 0.124
Data-to-parameter ratio = 23.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFit

Author Response: See PLAT_113.


PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          4     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup .    P42/nmc

Author Response: Refinement in suggested new space group was checked and proofed to be unstable.


Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.500
           From the CIF: _refine_ls_abs_structure_Flack_su    0.200
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.50       
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C1     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.20 Ratio 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.22
           From the CIF: _reflns_number_total               2162
           Count of symmetry unique reflns         1330
           Completeness (_total/calc)            162.56%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       832
           Fraction of Friedel pairs measured     0.626
           Are heavy atom types Z>Si present          yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion