(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, o782-o783 [ doi:10.1107/S1600536804006622 ]
Dibromophakellin methanol hemisolvate

S.-H. Xu, X.-J. Liao, X.-C. Zeng, K. Yang, D.-H. He and K.-B. Yu

Online 17 April 2004
Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.012 Å
Disorder in solvent or counterion
R factor = 0.037
wR factor = 0.067
Data-to-parameter ratio = 15.1
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT214_ALERT_2_A Atom C12     (Anion/Solvent) ADP max/min Ratio         7.70 oblate
PLAT214_ALERT_2_A Atom C12'    (Anion/Solvent) ADP max/min Ratio         7.70 oblate
PLAT214_ALERT_2_A Atom C12"    (Anion/Solvent) ADP max/min Ratio         7.70 oblate
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.09 Ratio 

Alert level B
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       6.93       
PLAT731_ALERT_1_B Bond    Calc     0.86(5), Rep   0.856(10) ......       5.00 su-Rat
              N3   -H3N     1.555   1.555                                       
PLAT731_ALERT_1_B Bond    Calc     0.86(6), Rep   0.855(10) ......       6.00 su-Rat
              N3'  -H3N'    1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.856(10) ......       5.00 su-Rat
              N3   -H3N     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.86(6), Rep   0.855(10) ......       6.00 su-Rat
              N3'  -H11#    1.555   1.555                                       

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.14 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C12     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....       C12'     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....       C12"     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        O2'     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       
PLAT432_ALERT_2_C Short Inter X...Y Contact  Br2    ..  C5'     ..       3.30 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C1'    ..  O2'     ..       2.96 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         11       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.01       

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:C11.5 H13 Br2 N5 O1.5
            Atom count from the _atom_site data:  C11.495 H12.98 Br2 N5 O1.495
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C11.50 H13 Br2 N5 O1.50
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         46.00     45.98    0.02
           H         52.00     51.92    0.08
           Br         8.00      8.00    0.00
           N         20.00     20.00    0.00
           O          6.00      5.98    0.02
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.49
           From the CIF: _reflns_number_total               5939
           Count of symmetry unique reflns         3061
           Completeness (_total/calc)            194.02%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2878
           Fraction of Friedel pairs measured     0.940
           Are heavy atom types Z>Si present          yes

   4 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion