(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m576-m578 [ doi:10.1107/S1600536806005575 ]

N,N-Dimethylacetamide complex of aluminium(III) perchlorate

H. Suzuki and S. Ishiguro

Online 22 February 2006

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.009 Å
Disorder in solvent or counterion
R factor = 0.078
wR factor = 0.244
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT355_ALERT_3_A Long    O-H Bond (0.82A)   O7     -   H7     ...       1.19 Ang.

Author Response: see _publ_section_comment


Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N7     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C71     
PLAT420_ALERT_2_B D-H Without Acceptor       O7     -   H7     ...          ?       
PLAT432_ALERT_2_B Short Inter X...Y Contact  O44    ..  C74     ..       2.90 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.87       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.80 Ratio 
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         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C41     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O232     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O241     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O242     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O331     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O332     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O342     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl4     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       O231     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      29.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C12     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C72     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O41    ..  C12     ..       3.01 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.16 Ratio 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              Cl O4                                                             

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           69.93
           From the CIF: _reflns_number_total               8716
           From the CIF: _diffrn_reflns_limit_ max hkl   23.   13.   23.
           From the CIF: _diffrn_reflns_limit_ min hkl  -27.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   27.   13.   27.
           Calculated minimum hkl  -27.  -13.  -27.

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

   2 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
   4 ALERT type 3 Indicator that the structure quality may be low
  16 ALERT type 4 Improvement, methodology, query or suggestion