(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o901-o903 [ doi:10.1107/S1600536804009201 ]

10,13-Bis(p-tolylsulfonyl)-1,4,7-trithia-10,13-diazacyclopentadecane

A. J. Blake, V. Lippolis and M. Schröder

Online 30 April 2004

Key indicators

Single-crystal X-ray study
T = 220 K
Mean (C-C) = 0.013 Å
R factor = 0.070
wR factor = 0.149
Data-to-parameter ratio = 8.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT410_ALERT_2_A Short Intra H...H Contact  H15B   ..  H2C     ..       1.79 Ang.

Author Response: This is an intramolecular contact involving a hydrogen atom (H2C) of a minor disorder component.


Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         13       

Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.814     0.914
            RT(exp) =      1.123
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.115
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT032_ALERT_4_C Std Uncertainty in Flack Parameter too High ....       0.30       
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.13       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         S4     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C6'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C5'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.30       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.10
           From the CIF: _reflns_number_total               1491
           Count of symmetry unique reflns         1498
           Completeness (_total/calc)             99.53%
           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          yes

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 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
   5 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
   4 ALERT type 4 Improvement, methodology, query or suggestion