(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2009). E65, o242 [ doi:10.1107/S1600536808043833 ]
1-(2,3,4,6-Tetra-O-acetyl--D-glucopyranosyl)-3-thioureidothiourea monohydrate

W. Sun, J. Yao, L. Bai and X. Wang

Online 8 January 2009
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.055
wR factor = 0.141
Data-to-parameter ratio = 12.2
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H10    ...          ?      

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.64 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O9     --  C13     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  N3      ..       0.10  Ang.
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C8     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10    ..  O5      ..       2.64 Ang. 
PLAT751_ALERT_4_C Bond    Calc     0.87000, Rep   0.868(10) ......  Senseless su   
              O1W  -H10     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     0.87000, Rep    0.867(8) ......  Senseless su   
              O1W  -H20     1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      104.00, Rep    104.6(8) ......  Senseless su   
              H10  -O1W  -H20     1.555   1.555   1.555                        
PLAT755_ALERT_4_C D-H     Calc     0.87000, Rep   0.868(10) ......  Senseless su   
              O1W  -H10     1.555   1.555                                      
PLAT755_ALERT_4_C D-H     Calc     0.87000, Rep    0.867(8) ......  Senseless su   
              O1W  -H20     1.555   1.555                                      
PLAT756_ALERT_4_C H...A   Calc     2.64000, Rep    2.637(4) ......  Senseless su   
              H10  -O5      1.555   3.445                                      
PLAT756_ALERT_4_C H...A   Calc     2.56000, Rep    2.563(4) ......  Senseless su   
              H20  -O9      1.555   1.455                                      

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           25.00
           From the CIF: _reflns_number_total               3525
           Count of symmetry unique reflns         2296
           Completeness (_total/calc)            153.53%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1229
           Fraction of Friedel pairs measured     0.535
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      

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

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