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In the title mol­ecule, [Cr(C27H26P2)(CO)4], the Cr atom is octa­hedrally coordinated by the four carbonyl ligands and a bidentate phosphine ligand, which is bonded as a chelate in a cis position. The average Cr-P and Cr-C bond lengths are 2.3770 (5) and 1.865 (2) Å, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806013638/cv2029sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806013638/cv2029Isup2.hkl
Contains datablock I

CCDC reference: 608413

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.106
  • Data-to-parameter ratio = 20.4

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cr1 - C3 .. 10.81 su
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - C3 .. 6.23 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 - C19 .. 6.33 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C19 - C20 .. 5.76 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C1 .. 7.45 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C2 .. 9.68 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C4 .. 9.81 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

[1,3-Bis(diphenylphosphino)propane]tetracarbonylchromium(0) top
Crystal data top
[Cr(C27H26P2)(CO)4]F(000) = 1192
Mr = 576.46Dx = 1.344 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 319 reflections
a = 10.0562 (1) Åθ = 2–27.5°
b = 20.8494 (3) ŵ = 0.55 mm1
c = 14.1616 (2) ÅT = 293 K
β = 106.4183 (7)°Prism, yellow
V = 2848.13 (6) Å30.4 × 0.38 × 0.28 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer
5175 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
ω scansθmax = 28.3°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.772, Tmax = 0.899k = 2720
22851 measured reflectionsl = 1818
7010 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0569P)2 + 0.004P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.106(Δ/σ)max = 0.001
S = 1.01Δρmax = 0.27 e Å3
7010 reflectionsΔρmin = 0.44 e Å3
343 parameters
Special details top

Experimental. IR (cyclohexane) υ(CO) 1886 (s), 1916 (s), 2005 (s) cm-1.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr10.96448 (3)0.111085 (13)0.735830 (19)0.03725 (9)
P10.86042 (4)0.00814 (2)0.73235 (3)0.03493 (11)
P20.80586 (5)0.13384 (2)0.58048 (3)0.04135 (12)
C11.09147 (19)0.08794 (10)0.85356 (14)0.0504 (5)
C21.0557 (2)0.18880 (11)0.74023 (16)0.0594 (5)
C31.07736 (18)0.07890 (10)0.66285 (14)0.0471 (4)
C40.8556 (2)0.15279 (10)0.80628 (15)0.0530 (5)
C50.97166 (17)0.05727 (8)0.79854 (13)0.0421 (4)
C60.9292 (2)0.10028 (12)0.85827 (19)0.0686 (6)
H60.84250.09560.86870.082*
C71.0151 (3)0.15045 (14)0.9028 (2)0.0912 (9)
H70.98520.1790.9430.109*
C81.1419 (3)0.15842 (12)0.8888 (2)0.0778 (7)
H81.19840.19230.91870.093*
C91.1859 (2)0.11645 (11)0.8304 (2)0.0707 (7)
H91.27250.12170.82010.085*
C101.1015 (2)0.06578 (10)0.78640 (17)0.0609 (6)
H101.13350.03690.74780.073*
C110.71110 (17)0.00413 (9)0.78154 (13)0.0412 (4)
C120.5824 (2)0.02047 (12)0.72960 (15)0.0594 (6)
H120.57160.03990.66880.071*
C130.4710 (2)0.01622 (14)0.76790 (18)0.0762 (8)
H130.38520.0320.73180.091*
C140.4847 (2)0.01087 (14)0.85839 (18)0.0735 (7)
H140.40860.01410.88310.088*
C150.6117 (2)0.03305 (12)0.91175 (16)0.0639 (6)
H150.62250.05010.97410.077*
C160.7242 (2)0.03034 (10)0.87383 (14)0.0502 (5)
H160.80950.04630.91060.06*
C170.62374 (19)0.15565 (9)0.56493 (16)0.0508 (5)
C180.5421 (2)0.17804 (11)0.4749 (2)0.0691 (6)
H180.58160.1870.42440.083*
C190.3995 (3)0.18698 (11)0.4607 (3)0.0890 (10)
H190.3440.20110.40010.107*
C200.3413 (3)0.17507 (13)0.5358 (3)0.0912 (10)
H200.2470.18180.5260.109*
C210.4202 (2)0.15370 (13)0.6236 (2)0.0799 (8)
H210.38010.14570.67410.096*
C220.5611 (2)0.14359 (10)0.63890 (19)0.0616 (6)
H220.61450.12850.69960.074*
C230.8652 (2)0.19773 (10)0.51331 (16)0.0555 (5)
C240.8604 (3)0.26097 (12)0.5449 (2)0.0761 (7)
H240.82250.27020.59610.091*
C250.9132 (3)0.31046 (13)0.4987 (3)0.0974 (10)
H250.91080.35260.51980.117*
C260.9687 (3)0.29688 (17)0.4223 (3)0.1008 (11)
H261.00260.32990.39150.121*
C270.9739 (3)0.23567 (17)0.3920 (2)0.0944 (10)
H271.01250.22680.34110.113*
C280.9219 (2)0.18603 (13)0.43645 (19)0.0719 (7)
H280.92520.14420.41430.086*
C310.77742 (19)0.06610 (9)0.49387 (12)0.0453 (4)
H31A0.72080.08040.430.054*
H31B0.8660.05230.48650.054*
C300.70663 (18)0.00914 (9)0.52721 (13)0.0425 (4)
H30A0.66980.01890.47120.051*
H30B0.6290.02490.54850.051*
C290.80093 (18)0.03010 (8)0.61057 (12)0.0405 (4)
H29A0.88210.04240.59080.049*
H29B0.75230.06920.61760.049*
O11.17206 (17)0.07395 (9)0.92573 (11)0.0808 (5)
O21.1160 (2)0.23610 (9)0.74588 (16)0.0982 (7)
O31.14855 (16)0.06075 (9)0.61755 (13)0.0756 (5)
O40.79485 (18)0.18096 (9)0.85031 (14)0.0837 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.03476 (15)0.03623 (16)0.03828 (16)0.00351 (11)0.00630 (11)0.00363 (11)
P10.0327 (2)0.0362 (2)0.0363 (2)0.00120 (16)0.01032 (17)0.00165 (17)
P20.0410 (2)0.0363 (2)0.0425 (2)0.00067 (18)0.00493 (19)0.00066 (18)
C10.0458 (10)0.0551 (12)0.0460 (10)0.0068 (9)0.0060 (8)0.0034 (9)
C20.0561 (11)0.0537 (12)0.0592 (12)0.0118 (10)0.0012 (10)0.0001 (10)
C30.0403 (9)0.0492 (11)0.0515 (11)0.0062 (8)0.0124 (8)0.0034 (9)
C40.0542 (11)0.0447 (11)0.0563 (12)0.0019 (9)0.0097 (9)0.0138 (9)
C50.0423 (9)0.0380 (9)0.0441 (9)0.0005 (7)0.0092 (7)0.0012 (7)
C60.0601 (12)0.0646 (15)0.0863 (16)0.0098 (11)0.0291 (12)0.0292 (12)
C70.0884 (19)0.0743 (18)0.115 (2)0.0119 (14)0.0351 (17)0.0516 (16)
C80.0703 (15)0.0564 (14)0.0961 (19)0.0146 (12)0.0063 (14)0.0230 (13)
C90.0524 (12)0.0620 (14)0.0958 (18)0.0153 (10)0.0180 (12)0.0164 (13)
C100.0502 (11)0.0547 (12)0.0811 (15)0.0098 (9)0.0240 (10)0.0202 (11)
C110.0373 (8)0.0453 (10)0.0426 (9)0.0005 (7)0.0140 (7)0.0039 (7)
C120.0448 (10)0.0891 (17)0.0455 (11)0.0164 (10)0.0145 (9)0.0043 (10)
C130.0433 (11)0.127 (2)0.0606 (14)0.0172 (13)0.0189 (10)0.0052 (14)
C140.0533 (12)0.110 (2)0.0672 (15)0.0085 (13)0.0338 (12)0.0165 (14)
C150.0742 (14)0.0752 (15)0.0533 (12)0.0089 (12)0.0357 (11)0.0003 (11)
C160.0503 (10)0.0567 (12)0.0459 (10)0.0012 (9)0.0174 (9)0.0015 (9)
C170.0427 (9)0.0352 (9)0.0659 (12)0.0020 (8)0.0012 (9)0.0053 (9)
C180.0604 (12)0.0453 (12)0.0842 (16)0.0021 (10)0.0076 (12)0.0053 (11)
C190.0656 (15)0.0396 (12)0.126 (2)0.0040 (11)0.0318 (16)0.0050 (14)
C200.0454 (12)0.0513 (14)0.161 (3)0.0022 (11)0.0025 (17)0.0185 (17)
C210.0449 (12)0.0684 (16)0.123 (2)0.0003 (11)0.0184 (14)0.0202 (16)
C220.0442 (10)0.0547 (13)0.0820 (15)0.0010 (9)0.0114 (10)0.0119 (11)
C230.0506 (10)0.0472 (11)0.0583 (12)0.0050 (9)0.0019 (9)0.0140 (9)
C240.0785 (16)0.0509 (14)0.0904 (18)0.0074 (12)0.0103 (14)0.0089 (12)
C250.092 (2)0.0496 (15)0.129 (3)0.0130 (14)0.0043 (19)0.0267 (17)
C260.0872 (19)0.089 (2)0.110 (3)0.0260 (17)0.0020 (18)0.047 (2)
C270.0843 (18)0.111 (3)0.0856 (19)0.0198 (17)0.0206 (15)0.0378 (18)
C280.0725 (14)0.0749 (16)0.0663 (14)0.0099 (13)0.0162 (12)0.0191 (12)
C310.0494 (10)0.0468 (10)0.0360 (9)0.0022 (8)0.0064 (8)0.0007 (7)
C300.0424 (9)0.0452 (10)0.0378 (9)0.0034 (7)0.0082 (7)0.0086 (7)
C290.0455 (9)0.0356 (9)0.0420 (9)0.0033 (7)0.0151 (8)0.0063 (7)
O10.0704 (10)0.0977 (14)0.0563 (9)0.0015 (9)0.0113 (8)0.0078 (9)
O20.0938 (13)0.0655 (11)0.1168 (16)0.0410 (10)0.0003 (12)0.0030 (10)
O30.0662 (9)0.0894 (13)0.0869 (12)0.0007 (9)0.0470 (9)0.0062 (9)
O40.0917 (12)0.0727 (12)0.0935 (13)0.0057 (10)0.0374 (10)0.0357 (10)
Geometric parameters (Å, º) top
Cr1—C21.854 (2)C14—H140.93
Cr1—C11.8547 (19)C15—C161.384 (3)
Cr1—C31.863 (2)C15—H150.93
Cr1—C41.889 (2)C16—H160.93
Cr1—P22.3719 (5)C17—C181.387 (3)
Cr1—P12.3821 (5)C17—C221.389 (3)
P1—C111.8271 (18)C18—C191.403 (4)
P1—C291.8397 (17)C18—H180.93
P1—C51.8431 (17)C19—C201.374 (4)
P2—C231.832 (2)C19—H190.93
P2—C171.8388 (19)C20—C211.348 (4)
P2—C311.8393 (18)C20—H200.93
C1—O11.148 (2)C21—C221.388 (3)
C2—O21.148 (3)C21—H210.93
C3—O31.152 (2)C22—H220.93
C4—O41.150 (2)C23—C281.386 (3)
C5—C101.376 (3)C23—C241.397 (3)
C5—C61.381 (3)C24—C251.403 (4)
C6—C71.389 (3)C24—H240.93
C6—H60.93C25—C261.380 (5)
C7—C81.355 (4)C25—H250.93
C7—H70.93C26—C271.352 (5)
C8—C91.360 (3)C26—H260.93
C8—H80.93C27—C281.388 (4)
C9—C101.388 (3)C27—H270.93
C9—H90.93C28—H280.93
C10—H100.93C31—C301.526 (2)
C11—C161.388 (3)C31—H31A0.97
C11—C121.393 (3)C31—H31B0.97
C12—C131.378 (3)C30—C291.526 (2)
C12—H120.93C30—H30A0.97
C13—C141.371 (4)C30—H30B0.97
C13—H130.93C29—H29A0.97
C14—C151.368 (3)C29—H29B0.97
C2—Cr1—C189.35 (9)C14—C15—C16120.7 (2)
C2—Cr1—C387.71 (10)C14—C15—H15119.7
C1—Cr1—C391.85 (9)C16—C15—H15119.7
C2—Cr1—C486.29 (10)C15—C16—C11120.74 (18)
C1—Cr1—C489.97 (9)C15—C16—H16119.6
C3—Cr1—C4173.71 (9)C11—C16—H16119.6
C2—Cr1—P293.04 (7)C18—C17—C22118.5 (2)
C1—Cr1—P2175.97 (7)C18—C17—P2120.24 (19)
C3—Cr1—P285.01 (6)C22—C17—P2120.89 (15)
C4—Cr1—P293.42 (6)C17—C18—C19119.4 (3)
C2—Cr1—P1176.57 (7)C17—C18—H18120.3
C1—Cr1—P188.34 (6)C19—C18—H18120.3
C3—Cr1—P189.82 (6)C20—C19—C18120.5 (3)
C4—Cr1—P196.25 (6)C20—C19—H19119.8
P2—Cr1—P189.124 (17)C18—C19—H19119.8
C11—P1—C29104.65 (8)C21—C20—C19120.4 (2)
C11—P1—C5102.61 (8)C21—C20—H20119.8
C29—P1—C598.38 (8)C19—C20—H20119.8
C11—P1—Cr1115.91 (6)C20—C21—C22120.2 (3)
C29—P1—Cr1115.75 (6)C20—C21—H21119.9
C5—P1—Cr1117.14 (6)C22—C21—H21119.9
C23—P2—C17102.57 (9)C21—C22—C17121.0 (2)
C23—P2—C31102.96 (9)C21—C22—H22119.5
C17—P2—C3198.52 (8)C17—C22—H22119.5
C23—P2—Cr1113.24 (6)C28—C23—C24118.4 (2)
C17—P2—Cr1123.12 (7)C28—C23—P2123.13 (18)
C31—P2—Cr1113.70 (6)C24—C23—P2118.3 (2)
O1—C1—Cr1178.71 (19)C23—C24—C25119.6 (3)
O2—C2—Cr1177.5 (2)C23—C24—H24120.2
O3—C3—Cr1178.03 (18)C25—C24—H24120.2
O4—C4—Cr1176.08 (19)C26—C25—C24120.3 (3)
C10—C5—C6117.47 (18)C26—C25—H25119.9
C10—C5—P1119.54 (14)C24—C25—H25119.9
C6—C5—P1122.96 (15)C27—C26—C25120.2 (3)
C5—C6—C7120.5 (2)C27—C26—H26119.9
C5—C6—H6119.8C25—C26—H26119.9
C7—C6—H6119.8C26—C27—C28120.5 (3)
C8—C7—C6121.0 (2)C26—C27—H27119.8
C8—C7—H7119.5C28—C27—H27119.8
C6—C7—H7119.5C27—C28—C23121.0 (3)
C7—C8—C9119.4 (2)C27—C28—H28119.5
C7—C8—H8120.3C23—C28—H28119.5
C9—C8—H8120.3C30—C31—P2112.92 (12)
C8—C9—C10120.0 (2)C30—C31—H31A109
C8—C9—H9120P2—C31—H31A109
C10—C9—H9120C30—C31—H31B109
C5—C10—C9121.6 (2)P2—C31—H31B109
C5—C10—H10119.2H31A—C31—H31B107.8
C9—C10—H10119.2C31—C30—C29114.47 (14)
C16—C11—C12117.96 (17)C31—C30—H30A108.6
C16—C11—P1118.14 (13)C29—C30—H30A108.6
C12—C11—P1123.81 (15)C31—C30—H30B108.6
C13—C12—C11120.4 (2)C29—C30—H30B108.6
C13—C12—H12119.8H30A—C30—H30B107.6
C11—C12—H12119.8C30—C29—P1117.33 (12)
C14—C13—C12121.1 (2)C30—C29—H29A108
C14—C13—H13119.5P1—C29—H29A108
C12—C13—H13119.5C30—C29—H29B108
C15—C14—C13119.1 (2)P1—C29—H29B108
C15—C14—H14120.4H29A—C29—H29B107.2
C13—C14—H14120.4
C11—P1—C5—C10174.66 (16)C31—P2—C17—C22108.51 (17)
C29—P1—C5—C1078.19 (17)Cr1—P2—C17—C2217.15 (19)
Cr1—P1—C5—C1046.50 (18)C22—C17—C18—C190.8 (3)
C11—P1—C5—C67.6 (2)P2—C17—C18—C19172.25 (17)
C29—P1—C5—C699.61 (19)C17—C18—C19—C201.4 (4)
Cr1—P1—C5—C6135.71 (17)C18—C19—C20—C211.0 (4)
C10—C5—C6—C70.8 (4)C19—C20—C21—C220.1 (4)
P1—C5—C6—C7177.1 (2)C20—C21—C22—C170.5 (4)
C5—C6—C7—C80.1 (5)C18—C17—C22—C210.1 (3)
C6—C7—C8—C90.3 (5)P2—C17—C22—C21173.14 (17)
C7—C8—C9—C100.4 (4)C17—P2—C23—C28123.19 (18)
C6—C5—C10—C91.5 (3)C31—P2—C23—C2821.2 (2)
P1—C5—C10—C9176.4 (2)Cr1—P2—C23—C28101.97 (18)
C8—C9—C10—C51.3 (4)C17—P2—C23—C2460.63 (18)
C29—P1—C11—C16179.29 (15)C31—P2—C23—C24162.58 (17)
C5—P1—C11—C1678.41 (16)Cr1—P2—C23—C2474.21 (18)
Cr1—P1—C11—C1650.52 (16)C28—C23—C24—C250.3 (3)
C29—P1—C11—C123.0 (2)P2—C23—C24—C25176.05 (18)
C5—P1—C11—C12105.32 (18)C23—C24—C25—C260.4 (4)
Cr1—P1—C11—C12125.75 (17)C24—C25—C26—C270.7 (4)
C16—C11—C12—C132.6 (3)C25—C26—C27—C280.9 (4)
P1—C11—C12—C13173.70 (19)C26—C27—C28—C230.8 (4)
C11—C12—C13—C141.4 (4)C24—C23—C28—C270.5 (3)
C12—C13—C14—C151.0 (4)P2—C23—C28—C27175.68 (19)
C13—C14—C15—C162.2 (4)C23—P2—C31—C30171.53 (13)
C14—C15—C16—C111.0 (4)C17—P2—C31—C3066.44 (14)
C12—C11—C16—C151.4 (3)Cr1—P2—C31—C3065.57 (13)
P1—C11—C16—C15175.12 (17)P2—C31—C30—C2975.43 (17)
C23—P2—C17—C1841.00 (19)C31—C30—C29—P168.68 (18)
C31—P2—C17—C1864.41 (18)C11—P1—C29—C3076.92 (14)
Cr1—P2—C17—C18169.93 (14)C5—P1—C29—C30177.62 (13)
C23—P2—C17—C22146.08 (17)Cr1—P1—C29—C3051.95 (14)
 

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