(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o604-o606 [ doi:10.1107/S1600536804005422 ]

2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''-indole-2,2''(1H,3''H)-dione monohydrate

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

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
H-atom completeness 93%
R factor = 0.059
wR factor = 0.174
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O38     

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT430_ALERT_2_B Short Inter D...A Contact  O35    ..  O38     ..       2.75 Ang.  

Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as multi-scan
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2892
            Weighting scheme identified as calc
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.66 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C33     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C18     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C32 H23 Br N2 O3                                                  

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C32 H25 Br1 N2 O4
            Atom count from the _atom_site data:  C32 H23 Br1 N2 O4
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C32 H25 Br N2 O4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        128.00    128.00    0.00
           H        100.00     92.00    8.00
           Br         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         16.00     16.00    0.00

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   3 ALERT type 4 Improvement, methodology, query or suggestion