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[Contents scheme]

Acta Cryst. (2013). E69, m14
[ doi:10.1107/S1600536812049124 ]

Carbonyl{3,3'-di-tert-butyl-5,5'-dimethoxy-2,2'-bis[(4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-yl)oxy]biphenyl-[kappa]2P,P'}hydrido(triphenylphosphane-[kappa]P)rhodium(I) diethyl ether trisolvate

D. Selent, A. Spannenberg and A. Börner


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checkCIF/PLATON results

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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 4 From the CIF: _chemical_formula_weight 1763.78 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 95.00 1141.04 H 1.01 89.00 89.71 O 16.00 9.50 151.99 P 30.97 3.00 92.92 Rh 102.91 1.00 102.91 Calculated formula weight 1578.58
Author Response: The further removed solvent molecules were included in the formula (resulting in Alert level A for the molecular weight too). A ratio of complex to diethyl ether of 1 : 3 was assumed.

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.3 Ratio PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 5
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT213_ALERT_2_C Atom C179 has ADP max/min Ratio ..... 3.2 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.1 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 10.549 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.245 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 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:C105 H114 O12 P3 Rh1 Atom count from the _atom_site data: C95 H89 O9.5 P3 Rh1 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 4 From the CIF: _chemical_formula_sum C105 H114 O12 P3 Rh TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 420.00 380.00 40.00 H 456.00 356.00 100.00 O 48.00 38.00 10.00 P 12.00 12.00 0.00 Rh 4.00 4.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT044_ALERT_1_G Calculated and Reported Dx Differ .............. ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.51 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Rh1 -- C1 .. 6.7 su PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of O19 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C193 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 55 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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