(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o293 [ doi:10.1107/S1600536809000610 ]

2,2'-Hexamethylenedi-1,3-benzothiazole

G. Wang, L. Zhuang and J. Wang

Online 14 January 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.062
wR factor = 0.182
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
CHEMW01_ALERT_1_C  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.99 <> 1.01
            Calculated formula weight =   352.5114
            Formula weight given      =   342.5000
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight           342.50
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   20.00  240.22
           H         1.01   20.00   20.16
           N        14.01    2.00   28.01
           S        32.07    2.00   64.13
           Calculated formula weight              352.53
DENSD01_ALERT_1_C  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.99 <> 1.01
            Crystal density given    =      1.297
            Calculated crystal density =      1.261
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     342.50      
PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent ....       1.26      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.13  Ang.

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check