(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o57-o59 [ doi:10.1107/S1600536803027296 ]

1-Benzoylacenaphthylene-1-spiro-3'-pyrrolizidine-2'-spiro-3''-1H-indole-2,2''(1H,3''H)-dione

M. M. Govind, S. Selvanayagam, D. Velmurugan, K. Ravikumar, A. R. Sureshbabu and R. Raghunathan

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.051
wR factor = 0.160
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       
PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?
PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.188
            Value of mu given      =     0.186
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 =   518.9983
            Formula weight given      =   506.9600
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                    4
           From the CIF: _chemical_formula_weight           506.96
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   32.00  384.35
           H         1.01   23.00   23.18
           N        14.01    2.00   28.01
           O        16.00    3.00   48.00
           Cl       35.45    1.00   35.45
           Calculated formula weight              519.00
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.02
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               5829
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6155
           Completeness (_total/calc)             94.70%
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     506.96       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C33     

   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion