(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1441-m1443 [ doi:10.1107/S1600536805018556 ]

[5,10,15,20-Tetrakis(4-pyridyl)porphyrinato]zinc(II) acetic acid clathrate, and its unique polymeric honeycomb architecture

S. George and I. Goldberg

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.055
wR factor = 0.165
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.90       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         20 Ang.  
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C25     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      80.00 Perc. 

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.87
           From the CIF: _reflns_number_total               4514
           From the CIF: _diffrn_reflns_limit_ max hkl   36.   43.   11.
           From the CIF: _diffrn_reflns_limit_ min hkl  -36.  -43.  -11.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   43.   43.   11.
           Calculated minimum hkl  -43.  -43.  -11.

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

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