(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1902-o1904 [ doi:10.1107/S1600536804023542 ]

Benzaldehyde 1-(2,3,4-tri-O-acetyl--D-xylopyranosyl)thiosemicarbazone

B. Yang, S.-S. Zhang, Y.-F. Wang, X.-M. Li, K. Jiao, M. Kassim and B. M. Yamin

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.052
wR factor = 0.115
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   C12     ..       5.58 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C6     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C8     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......         C7     
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......         C9     
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?       

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               3873
           Count of symmetry unique reflns         2221
           Completeness (_total/calc)            174.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1652
           Fraction of Friedel pairs measured     0.744
           Are heavy atom types Z>Si present          yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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