(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m961-m963 [ doi:10.1107/S1600536803021573 ]

catena-Poly[[[tetraaquacobalt(II)]--pyrazine] phthalate]

S.-Y. Yang, L.-S. Long, R.-B. Huang, L.-S. Zheng and S. W. Ng

Online 7 October 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.011 Å
R factor = 0.096
wR factor = 0.297
Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.437     0.708
            Tmin' and Tmax expected:      0.556     0.708
            RR' =      0.785
            Please check that your absorption correction is appropriate.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.297
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.50 Sigma 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C3       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         H2       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         H3       
PLAT084_ALERT_2_C High R2 Value ..................................       0.30       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N1  -CO1 -N1  -C4    180.00  0.00   9.666   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10     
            N1  -CO1 -N1  -C4      0.00  0.00   9.666   1.555   1.555   3.566   
PLAT752_ALERT_4_C Angle   Calc       90.00, Rep   90.00(10) ......  Senseless su    
              O1W  -CO1  -N1      1.555   1.555   1.555                         

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

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