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Acta Cryst. (2013). E69, o343-o344
[ doi:10.1107/S1600536813003188 ]
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(C-C) = 0.007 ÅNo 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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