(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o2171-o2173 [ doi:10.1107/S1600536804027011 ]

1,1,1-Tris[(pyrrol-1-yl)methyl]ethane: herring-bone packing of supramolecular assemblies in a homochiral crystal from chemically symmetric molecules

W. Xu, Y.-X. Lu, Z.-G. Zou, C.-M. Liu, B.-J. Lan and H. Zhou

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.057
wR factor = 0.138
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         C4     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

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           26.01
           From the CIF: _reflns_number_total               1746
           Count of symmetry unique reflns         1746
           Completeness (_total/calc)            100.00%
           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

   1 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

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