Acta Cryst. (2012). E68, o107  [ doi:10.1107/S1600536811051877 ]

20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30.1^7,11.1^15,19]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate

S. Pan, D. Yang, Y. Yang and L. Jiang

Online 14 December 2011

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.008 Å
• R factor = 0.056
• wR factor = 0.172
• Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O9     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C35     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C23     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0083 Ang  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C35    -   C36    ...       1.39 Ang. 

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           25.99
           From the CIF: _reflns_number_total               3626
           Count of symmetry unique reflns         3626
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          5 Units

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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