(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o532-o534 [ doi:10.1107/S1600536804004817 ]

Rotenone-acetic acid (2/1)

S.-P. Yang, H.-M. Chen, F. Zhang, Q.-Q. Chen, X.-B. Yu, J.-G. Huang and H.-H. Xu

Online 13 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.060
wR factor = 0.146
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_1_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.30
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               5099
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5439
           Completeness (_total/calc)             93.75%
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.63 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.34 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.53 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C19     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C42     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C47     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

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           28.30
           From the CIF: _reflns_number_total               5099
           Count of symmetry unique reflns         5439
           Completeness (_total/calc)             93.75%
           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

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

   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion