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In the title centrosymmetric RuII mononuclear complex, trans-Ru(PPh3)2(3,5-Me2pz)2Cl2 (pz = pyrazole), [RuCl2(C5H7N2)2(C18H15P)2], the RuII ion exhibits an octahedral coordination environment, consisting of the two trans P atoms of PPh3, the two trans N atoms of 3,5-Me2pz and the two trans Cl atoms. The 3,5-Me2pz ligands coordinate terminally to the central RuII ion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801006997/ci6023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801006997/ci6023Isup2.hkl
Contains datablock I

CCDC reference: 165635

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.039
  • wR factor = 0.109
  • Data-to-parameter ratio = 20.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

FORMU_01 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: C46 H44 Cl2 N4 P2 Ru1 Atom count from _chemical_formula_moiety:

Comment top

The chemistry of ruthenium complexes containing pyrazolate ligands (pz) has attracted much attention during the last decade (Monica & Ardizzoia, 1997). Much of this interest arises from their role in important catalytic reactions; in particular, attention has focused on the complexes containing electronic-rich metal centers (Okoroafor et al., 1988). Also, these studies have revealed that pyrazolates is of rich coordination modes (Monica & Ardizzoia, 1997). Although reports on the RuII complexes with phosphine ligands are common, however, the number of RuII complexes with phosphine and pz mixed ligands are limited (Sherlock et al., 1989). Several hetero-binuclear complexes formed by pz bridges have recently appeared (Garcia et al., 1990a,b). In this context, we present the crystal structure of the title complex, (I).

The asymmetric unit of (I) contains one-half of the title complex, with the other half generated by inversion through the Ru atom; the Ru atom lies at the origin. A displacement ellipsoid plot with the numbering scheme is shown in Fig. 1. The structure of (I) consists of mononuclear [Ru(PPh3)2(3,5-Me2pz)2Cl2] units. The Ru atom is in a slightly distorted octahedral environment. This coordination is formed by two P atoms from trans-triphenylphosphine ligands, two N atoms from trans-pz ligands and two Cl atoms. The Ru—P bond length in (I) (Table 1) is obviously longer than that in RuCl(PPh3)2{HB(pz)3}] [2.340 (3) Å; Alcock et al., 1992] with two cis-PPh3 ligands. The Ru—N bond distance in (I) with terminal coordination pz ligand is significantly shorter than those in the related complexes with bridging pz ligands, such as [(PPh3)2(OC)HRu(m-pz)2Rh(cod)] (cod = cycloocta-1,5-diene) [2.283 (5) Å; Garcia et al., 1990a] and [(PPh3)2(OC)HRu(m-Cl)(m-pz)Ir(tfb)] (tfb = tetrafulorabenzo-barrelene) [2.302 (4) Å; Garcia et al., 1990b]. The Ru—Cl bond length is normal. There are two intramolecular C—H···Cl weak interactions, C2—H2A···Cl1i [symmetry code: (i) -x, -y, -z] and C23—H23C···Cl1, with H···Cl distances of 2.65 and 2.74 Å, respectively.

Experimental top

The title complex was obtained from the reaction of Ru(PPh3)3Cl2 and 3,5-Me2pz (molar ratio 1:2) in tetrahydrofuran (THF) (Stephenson & Wilkinson, 1966). To a solution of Ru(PPh3)3Cl2 (0.104 mmol) in THF (15 ml) was added 3,5-Me2pz (0.21 mmol). The mixture was stirred for 2 h and then the solvent was pumped off and the residue washed with hexane. Red crystals suitable for X-ray data collection were obtained by recrystallization from dichloromethane/hexane at room temperature.

Refinement top

After checking their presence in the difference map, all H atoms were geometrically fixed and allowed to ride on their attached atoms with Uiso = 1.2Ueq for the attached atoms and Uiso = 1.5Ueq for methyl H atoms. The highest peak in the difference Fourier map lies close to the Ru atom (0.97 Å)

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 1990).

Figures top
[Figure 1] Fig. 1. The structure of the title complex showing 50% probability displacement ellipsoids and the atom-numbering scheme.
Trans-dichlorobis(3,5-dimethylpyrazole-N)bis(triphenylphosphine-P)- ruthenium(II) top
Crystal data top
[RuCl2(C5H7N2)2(C18H15P)2]F(000) = 912
Mr = 886.76Dx = 1.407 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 11.6466 (2) ÅCell parameters from 8192 reflections
b = 17.1438 (3) Åθ = 3.0–28.4°
c = 10.5361 (2) ŵ = 0.62 mm1
β = 95.603 (1)°T = 293 K
V = 2093.66 (6) Å3Slab, red
Z = 20.28 × 0.26 × 0.20 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
5169 independent reflections
Radiation source: fine-focus sealed tube3919 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
Detector resolution: 8.33 pixels mm-1θmax = 28.3°, θmin = 3.0°
ω scansh = 1515
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
k = 022
Tmin = 0.846, Tmax = 0.887l = 014
14880 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.0562P)2]
where P = (Fo2 + 2Fc2)/3
5169 reflections(Δ/σ)max = 0.023
252 parametersΔρmax = 1.06 e Å3
0 restraintsΔρmin = 0.91 e Å3
Crystal data top
[RuCl2(C5H7N2)2(C18H15P)2]V = 2093.66 (6) Å3
Mr = 886.76Z = 2
Monoclinic, P21/cMo Kα radiation
a = 11.6466 (2) ŵ = 0.62 mm1
b = 17.1438 (3) ÅT = 293 K
c = 10.5361 (2) Å0.28 × 0.26 × 0.20 mm
β = 95.603 (1)°
Data collection top
Siemens SMART CCD area-detector
diffractometer
5169 independent reflections
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
3919 reflections with I > 2σ(I)
Tmin = 0.846, Tmax = 0.887Rint = 0.052
14880 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0390 restraints
wR(F2) = 0.109H-atom parameters constrained
S = 0.99Δρmax = 1.06 e Å3
5169 reflectionsΔρmin = 0.91 e Å3
252 parameters
Special details top

Experimental. The data collection covered over a hemisphere of reciprocal space by a combination of three sets of exposures; each set had a different ϕ angle (0,88 and 180°) for the crystal and each exposure of 30 s covered 0.3° in ω. The crystal-to-detector distance was 4.023 cm and the detector swing angle was -35°. Coverage of the unit set is 99.3% complete. Crystal decay was monitored by SAINT (Siemens, 1996) and was found to be negligible.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ru0.00000.00000.00000.02737 (9)
P10.20732 (5)0.00331 (3)0.00383 (6)0.03104 (14)
Cl10.01654 (5)0.09999 (3)0.16324 (6)0.03953 (15)
N10.07666 (19)0.05116 (12)0.2650 (2)0.0427 (5)
C190.0920 (3)0.10581 (17)0.3573 (3)0.0519 (7)
C10.2941 (2)0.03471 (15)0.1511 (2)0.0350 (5)
C20.2664 (2)0.10480 (15)0.2081 (3)0.0435 (6)
H2A0.20590.13500.17070.052*
C30.3278 (3)0.12985 (17)0.3195 (3)0.0519 (7)
H3A0.30760.17630.35710.062*
C40.4187 (3)0.0865 (2)0.3752 (3)0.0592 (8)
H4A0.46010.10340.45010.071*
C50.4477 (3)0.0178 (2)0.3187 (3)0.0605 (8)
H5A0.50960.01130.35530.073*
C60.3859 (3)0.00859 (16)0.2082 (3)0.0484 (7)
H6A0.40600.05550.17190.058*
C70.2743 (2)0.09162 (13)0.0258 (2)0.0364 (5)
C80.3396 (2)0.10426 (17)0.1270 (3)0.0493 (7)
H8A0.35320.06340.18170.059*
C90.3851 (3)0.17792 (19)0.1472 (3)0.0646 (9)
H9A0.42980.18550.21470.077*
C100.3652 (3)0.23867 (19)0.0702 (4)0.0657 (9)
H10A0.39430.28790.08620.079*
C110.3017 (3)0.22717 (17)0.0322 (4)0.0620 (9)
H11A0.28870.26860.08590.074*
C120.2572 (2)0.15387 (16)0.0551 (3)0.0505 (7)
H12A0.21560.14630.12510.061*
C130.2652 (2)0.06559 (14)0.1170 (2)0.0350 (5)
C140.2154 (2)0.06151 (16)0.2422 (2)0.0434 (6)
H14A0.15640.02600.26380.052*
C150.2528 (3)0.10993 (18)0.3349 (3)0.0533 (7)
H15A0.21800.10700.41810.064*
C160.3409 (3)0.16228 (17)0.3055 (3)0.0550 (7)
H16A0.36460.19540.36780.066*
C170.3936 (3)0.16511 (16)0.1834 (3)0.0523 (7)
H17A0.45490.19920.16380.063*
C180.3564 (2)0.11769 (15)0.0887 (3)0.0424 (6)
H18A0.39230.12060.00610.051*
N20.02174 (17)0.08097 (11)0.15353 (19)0.0342 (4)
C200.0485 (3)0.17434 (16)0.3037 (3)0.0527 (7)
H20A0.04860.22290.34300.063*
C210.0041 (2)0.15665 (15)0.1792 (3)0.0415 (6)
C220.1463 (4)0.0838 (2)0.4866 (3)0.0850 (12)
H22A0.12170.03230.50760.128*
H22B0.12320.12030.54840.128*
H22C0.22870.08460.48690.128*
C230.0550 (3)0.21223 (15)0.0869 (3)0.0556 (7)
H23A0.05620.26300.12510.083*
H23B0.13260.19500.06400.083*
H23C0.01440.21470.01200.083*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru0.03205 (14)0.02362 (13)0.02699 (14)0.00015 (9)0.00571 (10)0.00024 (10)
P10.0312 (3)0.0303 (3)0.0325 (3)0.0004 (2)0.0072 (2)0.0012 (2)
Cl10.0444 (3)0.0341 (3)0.0405 (3)0.0003 (2)0.0062 (3)0.0073 (3)
N10.0489 (12)0.0446 (12)0.0347 (11)0.0023 (10)0.0044 (9)0.0032 (10)
C190.0633 (18)0.0562 (17)0.0363 (14)0.0080 (14)0.0057 (13)0.0101 (13)
C10.0346 (12)0.0400 (13)0.0308 (12)0.0036 (10)0.0056 (10)0.0002 (10)
C20.0410 (13)0.0419 (14)0.0478 (15)0.0028 (11)0.0049 (11)0.0048 (12)
C30.0582 (17)0.0512 (16)0.0473 (16)0.0100 (13)0.0103 (13)0.0116 (13)
C40.0655 (19)0.074 (2)0.0363 (15)0.0109 (16)0.0020 (14)0.0064 (15)
C50.0553 (18)0.075 (2)0.0481 (18)0.0062 (15)0.0106 (15)0.0037 (16)
C60.0470 (15)0.0536 (16)0.0443 (16)0.0073 (12)0.0027 (12)0.0022 (12)
C70.0312 (11)0.0342 (12)0.0438 (14)0.0018 (9)0.0035 (10)0.0043 (10)
C80.0521 (15)0.0472 (15)0.0502 (16)0.0106 (13)0.0130 (13)0.0040 (13)
C90.069 (2)0.062 (2)0.064 (2)0.0194 (16)0.0131 (17)0.0180 (17)
C100.0615 (19)0.0456 (17)0.088 (3)0.0159 (14)0.0015 (19)0.0187 (17)
C110.0543 (17)0.0385 (15)0.092 (3)0.0055 (13)0.0013 (17)0.0080 (16)
C120.0433 (15)0.0441 (15)0.0656 (19)0.0078 (12)0.0133 (13)0.0062 (14)
C130.0348 (12)0.0358 (12)0.0359 (13)0.0013 (10)0.0110 (10)0.0001 (10)
C140.0427 (14)0.0519 (15)0.0374 (14)0.0066 (11)0.0124 (11)0.0034 (12)
C150.0569 (17)0.0660 (19)0.0394 (15)0.0017 (14)0.0162 (13)0.0061 (14)
C160.0643 (18)0.0496 (16)0.0552 (18)0.0031 (14)0.0267 (15)0.0128 (14)
C170.0493 (16)0.0431 (15)0.067 (2)0.0100 (12)0.0198 (14)0.0028 (14)
C180.0383 (13)0.0419 (14)0.0479 (15)0.0062 (11)0.0086 (11)0.0016 (12)
N20.0380 (10)0.0309 (10)0.0351 (11)0.0006 (8)0.0110 (8)0.0039 (8)
C200.0702 (19)0.0417 (15)0.0486 (17)0.0096 (13)0.0185 (14)0.0167 (13)
C210.0486 (14)0.0355 (13)0.0432 (14)0.0020 (11)0.0179 (12)0.0047 (11)
C220.124 (3)0.080 (2)0.0457 (19)0.014 (2)0.016 (2)0.0072 (18)
C230.072 (2)0.0359 (14)0.0613 (19)0.0064 (13)0.0197 (16)0.0018 (13)
Geometric parameters (Å, º) top
Ru—N22.1278 (19)C9—C101.354 (5)
Ru—N2i2.1278 (19)C9—H9A0.9300
Ru—P12.4116 (6)C10—C111.380 (5)
Ru—P1i2.4116 (6)C10—H10A0.9300
Ru—Cl1i2.4491 (6)C11—C121.390 (4)
Ru—Cl12.4491 (6)C11—H11A0.9300
P1—C131.839 (2)C12—H12A0.9300
P1—C71.845 (2)C13—C141.390 (3)
P1—C11.847 (2)C13—C181.397 (3)
N1—C191.349 (3)C14—C151.385 (4)
N1—N21.380 (3)C14—H14A0.9300
C19—C201.379 (4)C15—C161.376 (4)
C19—C221.493 (4)C15—H15A0.9300
C1—C61.389 (4)C16—C171.370 (4)
C1—C21.395 (3)C16—H16A0.9300
C2—C31.382 (4)C17—C181.389 (4)
C2—H2A0.9300C17—H17A0.9300
C3—C41.378 (4)C18—H18A0.9300
C3—H3A0.9300N2—C211.345 (3)
C4—C51.376 (4)C20—C211.395 (4)
C4—H4A0.9300C20—H20A0.9300
C5—C61.383 (4)C21—C231.482 (4)
C5—H5A0.9300C22—H22A0.9600
C6—H6A0.9300C22—H22B0.9600
C7—C81.386 (4)C22—H22C0.9600
C7—C121.393 (4)C23—H23A0.9600
C8—C91.394 (4)C23—H23B0.9600
C8—H8A0.9300C23—H23C0.9600
N2—Ru—N2i180.00 (10)C10—C9—H9A119.5
N2—Ru—P187.59 (6)C8—C9—H9A119.5
N2i—Ru—P192.41 (6)C9—C10—C11119.6 (3)
N2—Ru—P1i92.41 (6)C9—C10—H10A120.2
N2i—Ru—P1i87.59 (6)C11—C10—H10A120.2
P1—Ru—P1i180.0C10—C11—C12120.2 (3)
N2—Ru—Cl1i86.24 (6)C10—C11—H11A119.9
N2i—Ru—Cl1i93.76 (6)C12—C11—H11A119.9
P1—Ru—Cl1i96.84 (2)C11—C12—C7120.5 (3)
P1i—Ru—Cl1i83.16 (2)C11—C12—H12A119.7
N2—Ru—Cl193.76 (6)C7—C12—H12A119.7
N2i—Ru—Cl186.24 (6)C14—C13—C18118.2 (2)
P1—Ru—Cl183.16 (2)C14—C13—P1118.70 (19)
P1i—Ru—Cl196.84 (2)C18—C13—P1123.1 (2)
Cl1i—Ru—Cl1180.00 (4)C15—C14—C13120.6 (2)
C13—P1—C7101.84 (11)C15—C14—H14A119.7
C13—P1—C1101.81 (11)C13—C14—H14A119.7
C7—P1—C1101.17 (11)C16—C15—C14120.7 (3)
C13—P1—Ru115.87 (8)C16—C15—H15A119.6
C7—P1—Ru114.56 (8)C14—C15—H15A119.6
C1—P1—Ru119.06 (8)C17—C16—C15119.4 (3)
C19—N1—N2112.0 (2)C17—C16—H16A120.3
N1—C19—C20106.2 (2)C15—C16—H16A120.3
N1—C19—C22119.8 (3)C16—C17—C18120.7 (3)
C20—C19—C22134.0 (3)C16—C17—H17A119.6
C6—C1—C2118.3 (2)C18—C17—H17A119.6
C6—C1—P1122.9 (2)C17—C18—C13120.4 (3)
C2—C1—P1118.79 (19)C17—C18—H18A119.8
C3—C2—C1120.7 (3)C13—C18—H18A119.8
C3—C2—H2A119.6C21—N2—N1104.65 (19)
C1—C2—H2A119.6C21—N2—Ru140.62 (18)
C4—C3—C2120.5 (3)N1—N2—Ru114.62 (14)
C4—C3—H3A119.8C19—C20—C21106.7 (2)
C2—C3—H3A119.8C19—C20—H20A126.6
C5—C4—C3119.2 (3)C21—C20—H20A126.6
C5—C4—H4A120.4N2—C21—C20110.4 (2)
C3—C4—H4A120.4N2—C21—C23123.9 (2)
C4—C5—C6121.0 (3)C20—C21—C23125.6 (2)
C4—C5—H5A119.5C19—C22—H22A109.5
C6—C5—H5A119.5C19—C22—H22B109.5
C5—C6—C1120.3 (3)H22A—C22—H22B109.5
C5—C6—H6A119.9C19—C22—H22C109.5
C1—C6—H6A119.9H22A—C22—H22C109.5
C8—C7—C12118.3 (2)H22B—C22—H22C109.5
C8—C7—P1122.8 (2)C21—C23—H23A109.5
C12—C7—P1119.0 (2)C21—C23—H23B109.5
C7—C8—C9120.3 (3)H23A—C23—H23B109.5
C7—C8—H8A119.8C21—C23—H23C109.5
C9—C8—H8A119.8H23A—C23—H23C109.5
C10—C9—C8121.0 (3)H23B—C23—H23C109.5
N2—Ru—P1—C13178.48 (10)C8—C9—C10—C111.8 (5)
N2i—Ru—P1—C131.52 (10)C9—C10—C11—C120.8 (5)
Cl1i—Ru—P1—C1395.60 (9)C10—C11—C12—C71.1 (5)
Cl1—Ru—P1—C1384.40 (9)C8—C7—C12—C111.9 (4)
N2—Ru—P1—C760.30 (11)P1—C7—C12—C11176.9 (2)
N2i—Ru—P1—C7119.70 (11)C7—P1—C13—C1479.3 (2)
Cl1i—Ru—P1—C7146.22 (9)C1—P1—C13—C14176.5 (2)
Cl1—Ru—P1—C733.78 (9)Ru—P1—C13—C1445.7 (2)
N2—Ru—P1—C159.53 (11)C7—P1—C13—C18101.5 (2)
N2i—Ru—P1—C1120.47 (11)C1—P1—C13—C182.8 (2)
Cl1i—Ru—P1—C126.39 (9)Ru—P1—C13—C18133.52 (19)
Cl1—Ru—P1—C1153.61 (9)C18—C13—C14—C152.2 (4)
N2—N1—C19—C201.6 (3)P1—C13—C14—C15177.0 (2)
N2—N1—C19—C22177.8 (3)C13—C14—C15—C160.9 (4)
C13—P1—C1—C6102.6 (2)C14—C15—C16—C171.4 (5)
C7—P1—C1—C62.1 (3)C15—C16—C17—C182.2 (5)
Ru—P1—C1—C6128.6 (2)C16—C17—C18—C130.7 (4)
C13—P1—C1—C277.6 (2)C14—C13—C18—C171.5 (4)
C7—P1—C1—C2177.7 (2)P1—C13—C18—C17177.8 (2)
Ru—P1—C1—C251.2 (2)C19—N1—N2—C210.5 (3)
C6—C1—C2—C30.9 (4)C19—N1—N2—Ru177.57 (18)
P1—C1—C2—C3178.9 (2)P1—Ru—N2—C21110.7 (3)
C1—C2—C3—C41.0 (4)P1i—Ru—N2—C2169.3 (3)
C2—C3—C4—C50.0 (5)Cl1i—Ru—N2—C21152.3 (3)
C3—C4—C5—C60.9 (5)Cl1—Ru—N2—C2127.7 (3)
C4—C5—C6—C10.9 (5)P1—Ru—N2—N164.88 (16)
C2—C1—C6—C50.0 (4)P1i—Ru—N2—N1115.12 (16)
P1—C1—C6—C5179.8 (2)Cl1i—Ru—N2—N132.14 (16)
C13—P1—C7—C85.9 (2)Cl1—Ru—N2—N1147.86 (16)
C1—P1—C7—C8110.6 (2)N1—C19—C20—C211.9 (3)
Ru—P1—C7—C8120.0 (2)C22—C19—C20—C21177.2 (4)
C13—P1—C7—C12175.3 (2)N1—N2—C21—C200.8 (3)
C1—P1—C7—C1270.6 (2)Ru—N2—C21—C20175.0 (2)
Ru—P1—C7—C1258.8 (2)N1—N2—C21—C23178.8 (3)
C12—C7—C8—C90.9 (4)Ru—N2—C21—C235.3 (4)
P1—C7—C8—C9177.9 (2)C19—C20—C21—N21.7 (3)
C7—C8—C9—C101.0 (5)C19—C20—C21—C23177.9 (3)
Symmetry code: (i) x, y, z.

Experimental details

Crystal data
Chemical formula[RuCl2(C5H7N2)2(C18H15P)2]
Mr886.76
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)11.6466 (2), 17.1438 (3), 10.5361 (2)
β (°) 95.603 (1)
V3)2093.66 (6)
Z2
Radiation typeMo Kα
µ (mm1)0.62
Crystal size (mm)0.28 × 0.26 × 0.20
Data collection
DiffractometerSiemens SMART CCD area-detector
diffractometer
Absorption correctionEmpirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.846, 0.887
No. of measured, independent and
observed [I > 2σ(I)] reflections
14880, 5169, 3919
Rint0.052
(sin θ/λ)max1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.039, 0.109, 0.99
No. of reflections5169
No. of parameters252
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.06, 0.91

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXTL (Sheldrick, 1997), SHELXTL and PLATON (Spek, 1990).

Selected geometric parameters (Å, º) top
Ru—N22.1278 (19)Ru—Cl12.4491 (6)
Ru—P12.4116 (6)P1—C131.839 (2)
N2—Ru—N2i180.00 (10)P1—Ru—Cl1i96.84 (2)
N2—Ru—P187.59 (6)N2—Ru—Cl193.76 (6)
N2—Ru—P1i92.41 (6)P1—Ru—Cl183.16 (2)
P1—Ru—P1i180.0Cl1i—Ru—Cl1180.00 (4)
N2—Ru—Cl1i86.24 (6)
Symmetry code: (i) x, y, z.
 

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