(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1546-o1548 [ doi:10.1107/S1600536804019713 ]

Tiamulin-hydrogen fumarate-methanol (1/1/1)

X.-J. Cao, C.-R. Sun and Y.-J. Pan

Online 21 August 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.038
wR factor = 0.085
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    -   C18     ..       9.36 su    

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.48 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S      -   C23     ..       5.24 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     -   C21     ..       5.01 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N      -   C27     ..       5.71 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C15     ..       5.47 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     -   C20     ..       5.25 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C13     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for          N     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        C32     
PLAT410_ALERT_2_C Short Intra H...H Contact  H1     ..  H5      ..       1.91 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H2     ..  H11     ..       1.94 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           27.00
           From the CIF: _reflns_number_total               7293
           Count of symmetry unique reflns         4312
           Completeness (_total/calc)            169.13%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2981
           Fraction of Friedel pairs measured     0.691
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 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
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion