(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m579-m581 [ doi:10.1107/S1600536804008591 ]

A dimethyl sulfoxide/chloroform clathrate of (dimethyl sulfoxide)(tetraphenylporphyrinato)zinc(II)

M. Vinodu and I. Goldberg

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.043
wR factor = 0.112
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.00
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               8203
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8808
           Completeness (_total/calc)             93.13%
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.094
            Additional refinement cycles may be required.
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.09       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.62 Ratio 
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        S53     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C42    ..  Cl58    ..       3.23 Ang.  

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

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