(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o974-o976 [ doi:10.1107/S1600536806004284 ]

Verticillin chloroform solvate

F. Liu, S. Wu, Y. Chen, L. Yang and P. Wu

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 286 K
Mean (C-C) = 0.007 Å
R factor = 0.054
wR factor = 0.119
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as psi-scan
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.69 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C21    -   C22     ..       5.46 su    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C31     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6N    ...          ?       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  S3      ..       3.31 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           26.99
           From the CIF: _reflns_number_total               6863
           Count of symmetry unique reflns         4104
           Completeness (_total/calc)            167.23%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2759
           Fraction of Friedel pairs measured     0.672
           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

   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion