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Acta Cryst. (2014). E70, o20-o21  [ doi:10.1107/S1600536813032674 ]

1,1'-(Diselanediylbis{[P,P-diphenyl-N-(tri­methyl­sil­yl)phospho­rimido­yl]methanylyl­idene})bis­[1,1-diphenyl-N-(tri­methyl­sil­yl)-[lambda]5-phosphanamine] pentane disolvate

R. Thirumoorthi, T. Chivers and R. S. Laitinen


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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 1417.74 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 62.00 744.68 H 1.01 78.00 78.62 N 14.01 4.00 56.03 Si 28.09 4.00 112.34 P 30.97 4.00 123.90 Se 78.96 2.00 157.92 Calculated formula weight 1273.49
Author Response: The structure contains two disordered solvent pentane molecules per formula unit. They have been refined by using the Platon SQUEEZE procedure (Spek 2003, 2009). These pentane molecules have been included in the formula for the calculation of crystal properties.

Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for Si2 -- C29 .. 6.5 su PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0090 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.993 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 48 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3 Check
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:C72 H102 N4 P4 Se2 Si4 Atom count from the _atom_site data: C62 H78 N4 P4 Se2 Si4 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 C72 H102 N4 P4 Se2 Si4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 62.00 10.00 H 102.00 78.00 24.00 N 4.00 4.00 0.00 P 4.00 4.00 0.00 Se 2.00 2.00 0.00 Si 4.00 4.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT044_ALERT_1_G Calculated and Reported Density Dx Differ by .. 0.1333 Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.17 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 4 PLAT230_ALERT_2_G Hirshfeld Test Diff for Si2 -- C32 .. 10.0 su PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 5 Note PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 181 A   3 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! Info PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 64 % PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 1 Why ? PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check
1 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 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 5 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 8 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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