(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1396-m1397 [ doi:10.1107/S1600536805019331 ]

catena-Poly[[[3,7-bis(dimethylamino)phenothiazonium] lead(II)-tri--iodo] N,N'-dimethylformamide]

M.-T. Li, Q.-L. Liao, X.-C. Fu and C.-G. Wang

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.014 Å
R factor = 0.037
wR factor = 0.072
Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.04       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N4     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       

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           28.00
           From the CIF: _reflns_number_total               6078
           Count of symmetry unique reflns         3200
           Completeness (_total/calc)            189.94%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2878
           Fraction of Friedel pairs measured     0.899
           Are heavy atom types Z>Si present        yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion