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Acta Cryst. (2005). E61, m1492-m1494  [ doi:10.1107/S1600536805020520 ]

Dichlorobis[2-(3,5-dimethylpyrazolyl-1-carbonyl)furan]palladium(II) bis[aquatris(pentafluorophenyl)boron] dihydrate dichloromethane disolvate

I. A. Guzei, S. O. Ojwach and J. Darkwa

Online 9 July 2005


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Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 1 From the CIF: _chemical_formula_weight 1823.60 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 56.00 672.62 H 1.01 28.00 28.22 N 14.01 4.00 56.03 O 16.00 8.00 127.99 F 19.00 30.00 569.94 Pd 106.42 1.00 106.42 Cl 35.45 2.00 70.91 B 10.81 2.00 21.62 Calculated formula weight 1653.75
Author Response: see _exptl_special_details
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    1823.60       
Author Response: see _exptl_special_details
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............          ?
Author Response: see _exptl_special_details
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      24.82 Perc. 
Author Response: see _exptl_special_details
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     281.00 A   3  
Author Response: see _exptl_special_details

Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O4 - H6 ... ?
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O3 PLAT432_ALERT_2_C Short Inter X...Y Contact F10 .. C15 .. 2.96 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C58 H32 B2 Cl6 F30 N4 O8 Pd Atom count from _chemical_formula_moiety:C58 H32 B2 Cl6 F30 N4 O6.4 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:C58 H32 B2 Cl6 F30 N4 O8 Pd1 Atom count from the _atom_site data: C56 H28 B2 Cl2 F30 N4 O8 Pd1 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 1 From the CIF: _chemical_formula_sum C58 H32 B2 Cl6 F30 N4 O8 Pd TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 58.00 56.00 2.00 H 32.00 28.00 4.00 B 2.00 2.00 0.00 Cl 6.00 2.00 4.00 F 30.00 30.00 0.00 N 4.00 4.00 0.00 O 8.00 8.00 0.00 Pd 1.00 1.00 0.00
5 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 9 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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