(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o618-o620 [ doi:10.1107/S1600536804005896 ]

-{3-[2-(Dimethylammonio)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide succinate (sumatriptan succinate)

K. Ravikumar, G. Y. S. K. Swamy and H. Krishnan

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.064
wR factor = 0.158
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found





Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86       

Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           28.05
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               4525
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5040
           Completeness (_total/calc)             89.78%

Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N3     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C15     

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.05
           From the CIF: _reflns_number_total               4525
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   14.   21.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.  -14.  -21.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   13.   14.   24.
           Calculated minimum hkl  -13.  -14.  -24.

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion