Acta Cryst. (2010). E66, m522 [ doi:10.1107/S160053681001319X ]
Online 14 April 2010
No syntax errors found
Alert level A PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 221.00 A 3
|Author Response: One severely disordered CH~3~CN solvent molecule was treated with the PLATON/SQUEEZE facility. Sum formula and other parameters have been adjusted accordingly.|
PLAT920_ALERT_1_A Theta(Max) in CIF and FCF Differ by ........... 1.18 Deg.
|Author Response: CIF and FCF both originate from the last SHELXL cycle. Cause for difference unknown.|
PLAT923_ALERT_1_A S values in the CIF and FCF Differ by ....... -0.08
|Author Response: CIF and FCF both originate from the last SHELXL cycle. Differences may be due to a different weighting scheme between SHELX and PLATON|
Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact C302 .. C302 .. 3.07 Ang. PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop 1 PLAT922_ALERT_1_B wR2 * 100.0 in the CIF and FCF Differ by ....... -1.24 PLAT926_ALERT_1_B Reported and Calculated R1 * 100.0 Differ by . -1.03 PLAT927_ALERT_1_B Reported and Calculated wR2 * 100.0 Differ by . -4.61 PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -0.35
Alert level C 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 2 From the CIF: _chemical_formula_weight 1130.45 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 41.70 500.91 H 1.01 47.56 47.94 F 19.00 12.00 227.98 N 14.01 5.85 81.97 P 30.97 4.00 123.90 Pd 106.42 1.00 106.42 Calculated formula weight 1089.10 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 67 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.14 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.80 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.70 eA-3 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 1130.45 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P10 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P20 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C201 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C301 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 195 PLAT921_ALERT_1_C R1 * 100.0 in the CIF and FCF Differ by ....... -0.27 PLAT925_ALERT_1_C The Reported and Calculated Rho(max) Differ by . 1.24 eA-3
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:C43.72 H50.58 F12 N6.86 P4 Pd1 Atom count from the _atom_site data: C41.70400 H47.55600 F12 N5.852 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C43.72 H50.58 F12 N6.86 P4 Pd TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 87.44 83.41 4.03 H 101.16 95.11 6.05 F 24.00 24.00 0.00 N 13.72 11.70 2.02 P 8.00 8.00 0.00 Pd 2.00 2.00 0.00 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 13.00 Perc.
3 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 15 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 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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