(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o500-o502 [ doi:10.1107/S1600536805002114 ]

3,6-Di-4-pyridylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

J. Mizuguchi, T. Imoda and H. Takahashi

Online 29 January 2005

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.010 Å
R factor = 0.241
wR factor = 0.565
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level A
ABSTM02_ALERT_3_A  The ratio of expected to reported Tmax/Tmin(RR') is < 0.50
            Tmin and Tmax reported:      0.009     0.982
            Tmin' and Tmax expected:      0.825     0.982
            RR' =      0.011
            Please check that your absorption correction is appropriate.

Author Response: The single crystal used for measurements was extremely small and thin (0.2x0.1x0.02 mm^3).

RFACG01_ALERT_3_A  The value of the R factor is > 0.20
            R factor given   0.241

Author Response: The single crystal used for the analysis was extremely small and and thin (0.2x0.1x0.02 mm^3). In addition, the crystal was slightly curved and the crystallinity was rather poor. Nevertheless, this was the maximum which we could do.

RFACR01_ALERT_3_A  The value of the weighted R factor is > 0.45
            Weighted R factor given   0.565

RINTA01_ALERT_3_A  The value of Rint is greater than 0.20
            Rint given   0.246

PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.25

PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large .............       0.01

Author Response: The single crystal used for measurements was extremely small and thin (0.2x0.1x0.02 mm^3).

PLAT082_ALERT_2_A High R1 Value ..................................       0.24

PLAT084_ALERT_2_A High R2 Value ..................................       0.56


Alert level B
DIFMN02_ALERT_2_B  The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -1.400
            Test value =     -0.800
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.600
            Test value =      0.800
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.60 e/A   3
PLAT098_ALERT_2_B Minimum (Negative) Residual Density ............      -1.40 e/A   3

Alert level C
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54190
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...     616.00 Ang-3 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.85       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       

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

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