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Acta Cryst. (2013). E69, o343-o344
[ doi:10.1107/S1600536813003188 ]

Bis(2-carboxy-N-{[1-(2-hydroxyethyl)-3,3-dimethylindolin-2-ylidene]methylimino}anilinium) sulfate monohydrate

G. J. Gainsford, M. Ashraf and A. J. Kay

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5555
Author Response: Data was collected from a twinned crystal which gave no accurately measurable data beyond 0.9 Ang.
PLAT019_ALERT_1_B Check _diffrn_measured_fraction_theta_full/_max       0.792      
PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6]..      58.93 Deg. 
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          4      
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O102   --  C101    ..        8.0 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C114   --  C115    ..        8.0 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C215   --  C216    ..        8.3 su   
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......       O701     
PLAT420_ALERT_2_B D-H Without Acceptor      >O13B   -  >H13B   ...          ?      
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         26      
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.556        658      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C 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. REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 58.93 From the CIF: _diffrn_reflns_theta_full 67.68 From the CIF: _reflns_number_total 10558 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 11241 Completeness (_total/calc) 93.92% REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5555 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.8765 PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max Low ....... 0.939 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
Author Response: H atoms on disordered water O80(A/B) and water atom O701 were not located or refined: See experimental section.
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
Author Response: See REFLT03/PLAT041 response.
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.88      
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N103   --  C109    ..        5.3 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C108   --  C109    ..        5.2 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C115   --  C116    ..        5.2 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C210   --  C211    ..        7.0 su   
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0071 Ang  
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N1     -   H1N    ...       0.70 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H39B   ..  H32C    ..       1.98 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H39B   ..  H32D    ..       1.99 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H112   ..  H13A    ..       2.11 Ang. 
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H3A0     
PLAT921_ALERT_1_C R1  in the CIF and FCF Differ by ...............     0.0012      
PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ...............     0.0046      
PLAT923_ALERT_1_C S    values in the CIF and FCF Differ by .......      0.180      
PLAT926_ALERT_1_C Reported and Calculated   R1 Differ by .........     0.0011      
PLAT927_ALERT_1_C Reported and Calculated  wR2 Differ by .........     0.0042      
PLAT928_ALERT_1_C Reported and Calculated    S value   Differ by .      0.178      

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:C40 H46 N6 O11 S1 Atom count from the _atom_site data: C40 H44 N6 O11 S1
Author Response: SEe PLAT041 response
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  C40 H46 N6 O11 S1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        160.00    160.00    0.00
           H        184.00    176.00    8.00
           N         24.00     24.00    0.00
           O         44.00     44.00    0.00
           S          4.00      4.00    0.00
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............         10      
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.68 mm   
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          4 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................          8 Perc.
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....       O80A     
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....       O80B     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          46 Perc.

0 ALERT level A = Most likely a serious problem - resolve or explain 12 ALERT level B = A potentially serious problem, consider carefully 24 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 15 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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