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Acta Cryst. (2003). E59, m833-m835  [ doi:10.1107/S1600536803018889 ]

trans-[mu]-(2,5-Dioctyl-1,4-phenylene)diethynyl-bis[phenylbis(triethylphosphine)platinum(II)]

M. S. Khan, M. K. Al-Suti, M. F. Mahon, L. Male and P. R. Raithby


Key indicators

checkCIF/PLATON results

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Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low .............. 24.97 Deg.
Author Response: Data for this crystal were collected to a theta maximum of 25 degrees. This decision was taken as a consequence of the observed 'tailing off' in the crystal diffracting power at higher Bragg angles. The _diffrn_measured_fraction_theta_full fraction of 98% represents the maximum number of accessible reflections for a full hemisphere of data on our diffractometer.
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.34 Ratio 
Author Response: While the sample chosen for X-ray analysis was the very best available (after copious recrystallisation attempts) it nevertheless was a very thin plate of average quality (minimum dimension = 0.08 mm). Hence, the data set was not as ideal as those which we routinely collect on our diffractometers. Nonetheless, solution and refinement of the crystal structure proceeded routinely, with the exception of the ADPs associated with some carbon atoms in the phosphines. Attempts were made to model disorder in regions where the electron density is somewhat smeared, but negligible progress was made in achieving a superior convergence than that presented herein.
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
Author Response: See response to _vrf_PLAT220_I.

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.98
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.109 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ............. 3.20 prolat PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ............. 3.10 prolat PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C24 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... P1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... P2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C28 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.36 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 18 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C15 - C16 = 1.42 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C17 - C18 = 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C8 - C9 = 1.45 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 61.00 A   3 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 PT1 -C7 -C8 -C9 -44.00 70.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 C7 -C8 -C9 -C11 154.00 35.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 C7 -C8 -C9 -C10 -28.00 35.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44 C8 -C7 -PT1 -C4 -128.00 40.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 C8 -C7 -PT1 -P1 -172.00 43.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 46 C8 -C7 -PT1 -P2 7.00 43.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 47 C3 -C4 -PT1 -C7 -132.00 18.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 48 C5 -C4 -PT1 -C7 43.00 19.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 59 C22 -P1 -PT1 -P2 -179.00100.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 60 C24 -P1 -PT1 -P2 -62.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 61 C20 -P1 -PT1 -P2 58.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68 C26 -P2 -PT1 -P1 123.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 69 C30 -P2 -PT1 -P1 -111.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 70 C28 -P2 -PT1 -P1 5.00 4.00 1.555 1.555 1.555 1.555
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 29 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 15 ALERT type 4 Improvement, methodology, query or suggestion

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