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Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The title ionic trinuclear Cu3I2 complex, tris­[μ2-diphen­yl(pyridin-2-yl)phosphane-κ2P:N]di-μ3-iodido-tricopper(I)(3 CuCu) hexa­fluorido­phosphate, [Cu3I2(C39H32NP)3]PF6, conventionally abbreviated as [Cu3I2(Ph2PPy)3]PF6, is described. Each CuI atom is coordinated by two μ3-iodide ligands and by a P and an N atom from two Ph2PPy ligands, giving rise to a CuI2PN tetra­hedral coordination geometry about each CuI centre. The electronic absorption and photoluminescence properties of this trinuclear cluster have been studied on as-synthesized samples, which had been examined previously by powder X-ray diffraction. A detailed time-dependent density functional theory (TD–DFT) study was carried out and showed a green emission derived from a halide-to-ligand charge transfer and metal-to-ligand charge transfer 3(X+M)LCT excited state.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617017314/ov3100sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617017314/ov3100Isup2.hkl
Contains datablock I

CCDC reference: 1588813

Computing details top

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Tris[µ-diphenyl(pyridin-2-yl)phosphane-κ2P:N]di-µ3-iodido-tricopper(I)(3 CuCu) hexafluoridophosphate top
Crystal data top
[Cu3I2(C39H32NP)3]PF6F(000) = 2704
Mr = 1379.17Dx = 1.804 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 18.9310 (13) ÅCell parameters from 5956 reflections
b = 12.4391 (6) Åθ = 3.0–29.6°
c = 21.7800 (11) ŵ = 2.65 mm1
β = 98.012 (5)°T = 172 K
V = 5078.8 (5) Å3Plate, yellow
Z = 40.48 × 0.23 × 0.17 mm
Data collection top
Agilent Xcalibur Atlas Gemini ultra
diffractometer
10513 independent reflections
Radiation source: Enhance (Mo) X-ray Source7796 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
Detector resolution: 10.3592 pixels mm-1θmax = 26.5°, θmin = 3.0°
ω scansh = 2319
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2011)
k = 1215
Tmin = 0.665, Tmax = 1.000l = 2127
24864 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.094 w = 1/[σ2(Fo2) + (0.042P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
10513 reflectionsΔρmax = 0.90 e Å3
622 parametersΔρmin = 0.73 e Å3
0 restraints
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.48055 (2)0.13500 (2)0.17740 (2)0.03011 (9)
I20.35643 (2)0.44129 (2)0.17126 (2)0.02628 (8)
Cu10.48447 (3)0.33329 (4)0.22300 (2)0.03014 (14)
Cu20.36046 (3)0.22783 (4)0.20357 (2)0.02705 (13)
Cu30.41757 (3)0.29998 (4)0.10209 (2)0.02646 (13)
P10.56213 (6)0.43590 (8)0.18218 (5)0.0225 (2)
P20.36674 (6)0.22381 (8)0.30709 (5)0.0219 (2)
P30.32268 (6)0.22050 (8)0.04475 (5)0.0232 (2)
N10.48872 (19)0.3428 (2)0.31697 (16)0.0256 (8)
N20.27172 (18)0.1634 (2)0.15217 (15)0.0205 (7)
N30.50364 (18)0.3669 (2)0.06687 (15)0.0227 (7)
C10.5448 (2)0.3946 (4)0.3488 (2)0.0337 (11)
H10.58130.41740.32740.040*
C20.5504 (3)0.4156 (3)0.4114 (2)0.0353 (11)
H20.59050.45030.43180.042*
C30.4964 (3)0.3847 (4)0.4431 (2)0.0400 (12)
H30.49870.39890.48520.048*
C40.4383 (3)0.3316 (3)0.4111 (2)0.0318 (10)
H40.40050.31100.43160.038*
C50.4364 (2)0.3093 (3)0.34875 (19)0.0252 (9)
C60.3929 (2)0.0936 (3)0.3425 (2)0.0280 (10)
C70.4603 (3)0.0745 (4)0.3711 (4)0.079 (2)
H70.49390.12950.37470.095*
C80.4792 (4)0.0273 (4)0.3950 (4)0.105 (3)
H80.52500.03940.41550.126*
C90.4308 (3)0.1084 (4)0.3885 (3)0.0566 (16)
H90.44320.17600.40490.068*
C100.3643 (3)0.0907 (4)0.3581 (3)0.0462 (14)
H100.33140.14650.35240.055*
C110.3459 (3)0.0100 (3)0.3359 (2)0.0422 (13)
H110.30000.02160.31570.051*
C120.2869 (2)0.2630 (3)0.33949 (19)0.0262 (9)
C130.2720 (2)0.2301 (3)0.3975 (2)0.0328 (10)
H130.30210.18190.42100.039*
C140.2120 (3)0.2693 (4)0.4201 (2)0.0447 (13)
H140.20220.24750.45880.054*
C150.1665 (3)0.3410 (4)0.3851 (3)0.0471 (13)
H150.12710.36860.40090.056*
C160.1801 (3)0.3707 (4)0.3274 (3)0.0452 (13)
H160.14860.41650.30340.054*
C170.2399 (2)0.3336 (3)0.3043 (2)0.0317 (10)
H170.24900.35560.26530.038*
C180.2225 (2)0.1242 (3)0.1846 (2)0.0294 (10)
H180.23530.11570.22710.035*
C190.1540 (2)0.0953 (3)0.1595 (2)0.0315 (10)
H190.12260.06440.18360.038*
C200.1340 (2)0.1143 (3)0.0968 (2)0.0329 (10)
H200.08780.09930.07810.040*
C210.1834 (2)0.1557 (3)0.0626 (2)0.0281 (10)
H210.17050.16910.02050.034*
C220.2523 (2)0.1774 (3)0.09051 (18)0.0214 (9)
C230.2696 (2)0.2998 (3)0.0158 (2)0.0273 (9)
C240.2359 (3)0.3921 (3)0.0017 (2)0.0362 (11)
H240.23990.41040.04350.043*
C250.1965 (3)0.4572 (4)0.0423 (3)0.0482 (14)
H250.17390.51840.03010.058*
C260.1912 (3)0.4302 (4)0.1040 (3)0.0540 (15)
H260.16540.47410.13360.065*
C270.2233 (3)0.3395 (5)0.1224 (2)0.0585 (16)
H270.21890.32170.16420.070*
C280.2626 (3)0.2741 (4)0.0784 (2)0.0410 (12)
H280.28430.21240.09100.049*
C290.3413 (2)0.0977 (3)0.00340 (19)0.0264 (9)
C300.4084 (3)0.0880 (3)0.0128 (2)0.0354 (11)
H300.44300.13860.00130.043*
C310.4258 (3)0.0035 (4)0.0501 (2)0.0424 (12)
H310.47080.00000.06250.051*
C320.3758 (3)0.0742 (4)0.0683 (2)0.0382 (12)
H320.38720.13210.09210.046*
C330.3097 (3)0.0661 (4)0.0515 (2)0.0479 (14)
H330.27560.11820.06450.058*
C340.2921 (3)0.0185 (4)0.0152 (2)0.0439 (13)
H340.24680.02180.00330.053*
C350.5021 (3)0.3538 (3)0.0051 (2)0.0292 (10)
H350.46090.32580.01750.035*
C360.5582 (3)0.3796 (3)0.0262 (2)0.0334 (11)
H360.55500.36780.06860.040*
C370.6192 (3)0.4233 (3)0.0066 (2)0.0345 (11)
H370.65790.44130.01330.041*
C380.6215 (2)0.4398 (3)0.0695 (2)0.0301 (10)
H380.66200.46960.09240.036*
C390.5634 (2)0.4117 (3)0.09875 (19)0.0235 (9)
C400.6570 (2)0.4268 (3)0.21294 (19)0.0258 (9)
C410.6956 (3)0.3361 (4)0.2024 (2)0.0454 (13)
H410.67280.27900.18020.054*
C420.7668 (3)0.3291 (4)0.2240 (3)0.0523 (15)
H420.79280.26950.21450.063*
C430.7999 (3)0.4111 (5)0.2601 (3)0.0573 (16)
H430.84820.40650.27530.069*
C440.7617 (3)0.4977 (4)0.2731 (3)0.0546 (15)
H440.78390.55220.29800.066*
C450.6904 (3)0.5066 (4)0.2500 (2)0.0389 (11)
H450.66480.56680.25940.047*
C460.5447 (2)0.5804 (3)0.1873 (2)0.0263 (9)
C470.5723 (3)0.6567 (3)0.1503 (2)0.0353 (11)
H470.60070.63510.12100.042*
C480.5577 (3)0.7639 (3)0.1571 (2)0.0437 (13)
H480.57560.81450.13180.052*
C490.5170 (3)0.7969 (4)0.2007 (3)0.0452 (13)
H490.50700.86960.20450.054*
C500.4906 (3)0.7232 (4)0.2391 (3)0.0465 (13)
H500.46390.74570.26950.056*
C510.5048 (2)0.6149 (3)0.2315 (2)0.0336 (11)
H510.48690.56460.25690.040*
P40.88084 (7)0.22006 (9)0.08383 (6)0.0344 (3)
F10.90245 (17)0.3067 (2)0.13641 (13)0.0530 (8)
F20.85547 (18)0.1395 (2)0.13312 (13)0.0532 (8)
F30.95930 (16)0.1698 (2)0.09602 (14)0.0530 (8)
F40.85893 (15)0.13212 (19)0.03046 (12)0.0420 (7)
F50.90578 (17)0.2993 (2)0.03318 (13)0.0506 (8)
F60.80253 (16)0.2699 (2)0.07082 (15)0.0530 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.03098 (18)0.02678 (14)0.03441 (17)0.00432 (12)0.01101 (13)0.00115 (12)
I20.02629 (16)0.02566 (14)0.02779 (16)0.00023 (11)0.00690 (12)0.00261 (11)
Cu10.0313 (3)0.0369 (3)0.0241 (3)0.0117 (2)0.0103 (2)0.0021 (2)
Cu20.0249 (3)0.0350 (3)0.0218 (3)0.0050 (2)0.0052 (2)0.0020 (2)
Cu30.0234 (3)0.0318 (3)0.0254 (3)0.0065 (2)0.0074 (2)0.0036 (2)
P10.0219 (6)0.0266 (5)0.0203 (5)0.0043 (4)0.0071 (5)0.0020 (4)
P20.0217 (6)0.0244 (5)0.0205 (5)0.0015 (4)0.0058 (4)0.0007 (4)
P30.0225 (6)0.0272 (5)0.0205 (5)0.0035 (4)0.0055 (5)0.0017 (4)
N10.025 (2)0.0279 (17)0.0243 (19)0.0078 (15)0.0059 (16)0.0005 (15)
N20.0209 (19)0.0196 (16)0.0219 (18)0.0021 (13)0.0063 (15)0.0030 (14)
N30.022 (2)0.0260 (16)0.0202 (18)0.0037 (14)0.0055 (15)0.0029 (14)
C10.028 (3)0.045 (2)0.028 (2)0.015 (2)0.001 (2)0.002 (2)
C20.042 (3)0.033 (2)0.028 (2)0.011 (2)0.005 (2)0.004 (2)
C30.047 (3)0.050 (3)0.022 (2)0.010 (2)0.001 (2)0.008 (2)
C40.033 (3)0.041 (2)0.022 (2)0.008 (2)0.006 (2)0.004 (2)
C50.026 (2)0.026 (2)0.025 (2)0.0066 (17)0.0036 (18)0.0038 (18)
C60.032 (3)0.022 (2)0.033 (2)0.0004 (18)0.012 (2)0.0032 (19)
C70.036 (4)0.027 (3)0.165 (8)0.000 (2)0.022 (4)0.016 (3)
C80.045 (4)0.040 (3)0.213 (10)0.001 (3)0.040 (5)0.031 (4)
C90.048 (4)0.024 (2)0.096 (5)0.003 (2)0.005 (3)0.009 (3)
C100.050 (4)0.029 (2)0.058 (4)0.013 (2)0.002 (3)0.003 (2)
C110.032 (3)0.038 (3)0.052 (3)0.010 (2)0.011 (2)0.009 (2)
C120.028 (3)0.028 (2)0.025 (2)0.0013 (18)0.0096 (19)0.0011 (18)
C130.031 (3)0.037 (2)0.032 (3)0.003 (2)0.009 (2)0.004 (2)
C140.035 (3)0.062 (3)0.042 (3)0.005 (3)0.021 (2)0.009 (3)
C150.032 (3)0.060 (3)0.054 (3)0.003 (2)0.021 (3)0.009 (3)
C160.030 (3)0.046 (3)0.061 (4)0.008 (2)0.010 (3)0.002 (3)
C170.027 (3)0.034 (2)0.036 (3)0.0002 (19)0.007 (2)0.004 (2)
C180.031 (3)0.030 (2)0.028 (2)0.0075 (19)0.005 (2)0.0002 (19)
C190.029 (3)0.034 (2)0.034 (3)0.0071 (19)0.010 (2)0.002 (2)
C200.023 (3)0.039 (2)0.036 (3)0.0085 (19)0.001 (2)0.002 (2)
C210.023 (2)0.037 (2)0.024 (2)0.0053 (18)0.0014 (19)0.0009 (19)
C220.022 (2)0.0223 (19)0.021 (2)0.0038 (16)0.0060 (17)0.0021 (17)
C230.022 (2)0.032 (2)0.028 (2)0.0049 (18)0.0042 (19)0.0035 (19)
C240.039 (3)0.034 (2)0.035 (3)0.001 (2)0.003 (2)0.002 (2)
C250.047 (4)0.040 (3)0.058 (4)0.005 (2)0.012 (3)0.013 (3)
C260.046 (4)0.066 (3)0.048 (3)0.006 (3)0.000 (3)0.030 (3)
C270.062 (4)0.084 (4)0.028 (3)0.012 (3)0.002 (3)0.013 (3)
C280.041 (3)0.057 (3)0.026 (2)0.003 (2)0.009 (2)0.002 (2)
C290.033 (3)0.027 (2)0.021 (2)0.0041 (18)0.0107 (19)0.0007 (18)
C300.033 (3)0.028 (2)0.046 (3)0.0057 (19)0.009 (2)0.003 (2)
C310.038 (3)0.045 (3)0.048 (3)0.000 (2)0.017 (2)0.010 (2)
C320.044 (3)0.038 (2)0.034 (3)0.001 (2)0.011 (2)0.016 (2)
C330.051 (4)0.047 (3)0.050 (3)0.019 (3)0.021 (3)0.024 (3)
C340.034 (3)0.049 (3)0.053 (3)0.012 (2)0.022 (3)0.013 (3)
C350.030 (3)0.033 (2)0.025 (2)0.0078 (19)0.0048 (19)0.0057 (19)
C360.037 (3)0.040 (2)0.025 (2)0.002 (2)0.010 (2)0.002 (2)
C370.032 (3)0.044 (2)0.031 (3)0.002 (2)0.015 (2)0.000 (2)
C380.029 (3)0.038 (2)0.027 (2)0.0092 (19)0.013 (2)0.007 (2)
C390.025 (2)0.0225 (19)0.024 (2)0.0047 (17)0.0062 (18)0.0014 (18)
C400.020 (2)0.034 (2)0.024 (2)0.0014 (18)0.0056 (18)0.0045 (19)
C410.041 (3)0.047 (3)0.046 (3)0.008 (2)0.002 (3)0.002 (2)
C420.044 (4)0.061 (3)0.052 (3)0.029 (3)0.008 (3)0.009 (3)
C430.026 (3)0.085 (4)0.058 (4)0.006 (3)0.005 (3)0.021 (3)
C440.038 (3)0.061 (3)0.059 (4)0.008 (3)0.016 (3)0.004 (3)
C450.029 (3)0.049 (3)0.037 (3)0.002 (2)0.001 (2)0.007 (2)
C460.022 (2)0.028 (2)0.028 (2)0.0027 (17)0.0009 (19)0.0016 (18)
C470.037 (3)0.039 (3)0.030 (2)0.011 (2)0.006 (2)0.001 (2)
C480.059 (4)0.030 (2)0.040 (3)0.011 (2)0.001 (3)0.008 (2)
C490.039 (3)0.028 (2)0.064 (4)0.002 (2)0.009 (3)0.005 (2)
C500.032 (3)0.043 (3)0.066 (4)0.003 (2)0.008 (3)0.017 (3)
C510.030 (3)0.031 (2)0.041 (3)0.0046 (19)0.011 (2)0.009 (2)
P40.0352 (7)0.0392 (6)0.0303 (6)0.0044 (5)0.0094 (6)0.0004 (5)
F10.057 (2)0.0627 (17)0.0393 (17)0.0068 (15)0.0080 (15)0.0192 (14)
F20.062 (2)0.0599 (17)0.0415 (17)0.0063 (15)0.0214 (15)0.0152 (14)
F30.0327 (18)0.0619 (17)0.065 (2)0.0025 (14)0.0087 (15)0.0056 (16)
F40.0499 (19)0.0396 (14)0.0375 (15)0.0095 (13)0.0094 (14)0.0051 (12)
F50.067 (2)0.0463 (15)0.0409 (16)0.0191 (15)0.0147 (15)0.0022 (13)
F60.0389 (18)0.0464 (15)0.072 (2)0.0015 (13)0.0030 (16)0.0052 (15)
Geometric parameters (Å, º) top
Cu1—I12.6561 (6)C19—C201.385 (6)
Cu2—I12.6810 (6)C20—H200.9300
Cu3—I12.7889 (6)C20—C211.373 (6)
Cu1—I22.8616 (7)C21—H210.9300
Cu2—I22.7453 (6)C21—C221.388 (6)
Cu3—I22.6807 (6)C23—C241.392 (6)
Cu1—N12.040 (3)C23—C281.388 (6)
Cu2—N22.048 (3)C24—H240.9300
Cu3—N32.070 (3)C24—C251.390 (7)
Cu1—P12.2238 (11)C25—H250.9300
Cu2—P22.2418 (11)C25—C261.377 (8)
Cu3—P32.2669 (12)C26—H260.9300
Cu1—Cu22.6711 (7)C26—C271.367 (8)
Cu1—Cu32.7893 (8)C27—H270.9300
Cu2—Cu32.7433 (7)C27—C281.392 (7)
P1—C391.845 (4)C28—H280.9300
P1—C401.831 (4)C29—C301.370 (6)
P1—C461.833 (4)C29—C341.378 (6)
P2—C51.832 (4)C30—H300.9300
P2—C61.832 (4)C30—C311.395 (6)
P2—C121.822 (4)C31—H310.9300
P3—C221.851 (4)C31—C321.372 (7)
P3—C231.831 (4)C32—H320.9300
P3—C291.832 (4)C32—C331.357 (7)
N1—C11.348 (5)C33—H330.9300
N1—C51.352 (5)C33—C341.384 (6)
N2—C181.338 (5)C34—H340.9300
N2—C221.353 (5)C35—H350.9300
N3—C351.351 (5)C35—C361.377 (6)
N3—C391.361 (5)C36—H360.9300
C1—H10.9300C36—C371.383 (6)
C1—C21.378 (6)C37—H370.9300
C2—H20.9300C37—C381.379 (6)
C2—C31.366 (7)C38—H380.9300
C3—H30.9300C38—C391.391 (6)
C3—C41.385 (6)C40—C411.381 (6)
C4—H40.9300C40—C451.377 (6)
C4—C51.382 (6)C41—H410.9300
C6—C71.360 (7)C41—C421.367 (7)
C6—C111.363 (6)C42—H420.9300
C7—H70.9300C42—C431.383 (8)
C7—C81.397 (7)C43—H430.9300
C8—H80.9300C43—C441.350 (8)
C8—C91.357 (8)C44—H440.9300
C9—H90.9300C44—C451.378 (7)
C9—C101.356 (7)C45—H450.9300
C10—H100.9300C46—C471.393 (6)
C10—C111.370 (6)C46—C511.373 (6)
C11—H110.9300C47—H470.9300
C12—C131.393 (6)C47—C481.375 (6)
C12—C171.399 (6)C48—H480.9300
C13—H130.9300C48—C491.367 (7)
C13—C141.386 (6)C49—H490.9300
C14—H140.9300C49—C501.380 (7)
C14—C151.391 (7)C50—H500.9300
C15—H150.9300C50—C511.388 (6)
C15—C161.369 (7)C51—H510.9300
C16—H160.9300P4—F11.584 (3)
C16—C171.382 (7)P4—F21.591 (3)
C17—H170.9300P4—F31.599 (3)
C18—H180.9300P4—F41.608 (3)
C18—C191.383 (6)P4—F51.599 (3)
C19—H190.9300P4—F61.595 (3)
I1—Cu1—I2108.10 (2)C16—C15—H15120.2
I1—Cu2—I2110.866 (19)C15—C16—H16119.6
I2—Cu3—I1109.551 (19)C15—C16—C17120.8 (5)
P1—Cu1—I1111.66 (3)C17—C16—H16119.6
P1—Cu1—I298.28 (3)C12—C17—H17120.0
P2—Cu2—I1106.05 (3)C16—C17—C12120.0 (4)
P2—Cu2—I2105.96 (3)C16—C17—H17120.0
P3—Cu3—I1104.13 (3)N2—C18—H18117.6
P3—Cu3—I2102.97 (3)N2—C18—C19124.7 (4)
N1—Cu1—I1115.08 (9)C19—C18—H18117.6
N1—Cu1—I2106.29 (10)C18—C19—H19121.4
N2—Cu2—I1111.75 (9)C18—C19—C20117.2 (4)
N2—Cu2—I2104.30 (9)C20—C19—H19121.4
N3—Cu3—I1102.70 (9)C19—C20—H20120.5
N3—Cu3—I2111.61 (9)C21—C20—C19119.1 (4)
N1—Cu1—P1115.59 (10)C21—C20—H20120.5
N2—Cu2—P2117.75 (10)C20—C21—H21119.8
N3—Cu3—P3125.14 (10)C20—C21—C22120.3 (4)
Cu1—I1—Cu260.062 (17)C22—C21—H21119.8
Cu1—I1—Cu361.574 (17)N2—C22—P3117.1 (3)
Cu2—I1—Cu360.163 (16)N2—C22—C21121.2 (4)
Cu2—I2—Cu156.855 (16)C21—C22—P3121.6 (3)
Cu3—I2—Cu160.330 (17)C24—C23—P3118.2 (3)
Cu3—I2—Cu260.726 (16)C28—C23—P3123.4 (3)
I1—Cu1—Cu260.432 (17)C28—C23—C24118.3 (4)
I1—Cu1—Cu361.557 (16)C23—C24—H24119.5
Cu2—Cu1—I259.377 (17)C25—C24—C23120.9 (4)
Cu2—Cu1—Cu360.270 (19)C25—C24—H24119.5
Cu3—Cu1—I256.619 (17)C24—C25—H25120.3
P1—Cu1—Cu2146.51 (4)C26—C25—C24119.3 (5)
P1—Cu1—Cu386.92 (3)C26—C25—H25120.3
N1—Cu1—Cu295.64 (10)C25—C26—H26119.6
N1—Cu1—Cu3154.79 (10)C27—C26—C25120.9 (5)
I1—Cu2—Cu361.869 (17)C27—C26—H26119.6
Cu1—Cu2—I159.506 (17)C26—C27—H27120.1
Cu1—Cu2—I263.768 (17)C26—C27—C28119.8 (5)
Cu1—Cu2—Cu362.001 (19)C28—C27—H27120.1
Cu3—Cu2—I258.472 (15)C23—C28—C27120.7 (5)
P2—Cu2—Cu185.95 (3)C23—C28—H28119.7
P2—Cu2—Cu3147.78 (4)C27—C28—H28119.7
N2—Cu2—Cu1156.17 (9)C30—C29—P3116.7 (3)
N2—Cu2—Cu394.19 (9)C30—C29—C34118.3 (4)
I1—Cu3—Cu156.868 (16)C34—C29—P3124.9 (4)
I2—Cu3—Cu163.051 (17)C29—C30—H30119.4
I2—Cu3—Cu260.802 (16)C29—C30—C31121.3 (4)
Cu2—Cu3—I157.968 (16)C31—C30—H30119.4
Cu2—Cu3—Cu157.730 (18)C30—C31—H31120.3
P3—Cu3—Cu1143.66 (4)C32—C31—C30119.3 (5)
P3—Cu3—Cu285.99 (3)C32—C31—H31120.3
N3—Cu3—I1102.70 (9)C31—C32—H32120.2
N3—Cu3—I2111.61 (9)C33—C32—C31119.6 (4)
N3—Cu3—Cu190.73 (9)C33—C32—H32120.2
N3—Cu3—Cu2148.12 (10)C32—C33—H33119.5
C39—P1—Cu1113.56 (13)C32—C33—C34121.0 (5)
C40—P1—Cu1119.18 (13)C34—C33—H33119.5
C40—P1—C39101.75 (19)C29—C34—C33120.3 (5)
C40—P1—C46102.38 (19)C29—C34—H34119.9
C46—P1—Cu1113.82 (15)C33—C34—H34119.9
C46—P1—C39104.29 (18)N3—C35—H35118.2
C5—P2—Cu2114.76 (14)N3—C35—C36123.6 (4)
C6—P2—Cu2114.58 (14)C36—C35—H35118.2
C6—P2—C599.85 (19)C35—C36—H36120.6
C12—P2—Cu2116.94 (14)C35—C36—C37118.8 (4)
C12—P2—C5103.38 (19)C37—C36—H36120.6
C12—P2—C6105.31 (19)C36—C37—H37120.6
C22—P3—Cu3113.84 (13)C38—C37—C36118.7 (4)
C23—P3—Cu3118.35 (13)C38—C37—H37120.6
C23—P3—C22100.37 (19)C37—C38—H38120.0
C23—P3—C29102.65 (19)C37—C38—C39120.0 (4)
C29—P3—Cu3116.24 (15)C39—C38—H38120.0
C29—P3—C22103.05 (18)N3—C39—P1116.5 (3)
C1—N1—Cu1117.5 (3)N3—C39—C38121.6 (4)
C1—N1—C5117.7 (4)C38—C39—P1122.0 (3)
C5—N1—Cu1124.5 (3)C41—C40—P1120.3 (4)
C18—N2—Cu2115.6 (3)C45—C40—P1121.1 (3)
C18—N2—C22117.3 (4)C45—C40—C41118.5 (4)
C22—N2—Cu2125.5 (3)C40—C41—H41119.6
C35—N3—Cu3114.3 (3)C42—C41—C40120.9 (5)
C35—N3—C39117.3 (4)C42—C41—H41119.6
C39—N3—Cu3128.1 (3)C41—C42—H42120.1
N1—C1—H1118.4C41—C42—C43119.7 (5)
N1—C1—C2123.1 (4)C43—C42—H42120.1
C2—C1—H1118.4C42—C43—H43120.2
C1—C2—H2120.5C44—C43—C42119.7 (5)
C3—C2—C1119.1 (4)C44—C43—H43120.2
C3—C2—H2120.5C43—C44—H44119.6
C2—C3—H3120.7C43—C44—C45120.8 (5)
C2—C3—C4118.6 (4)C45—C44—H44119.6
C4—C3—H3120.7C40—C45—C44120.2 (5)
C3—C4—H4120.0C40—C45—H45119.9
C5—C4—C3120.0 (4)C44—C45—H45119.9
C5—C4—H4120.0C47—C46—P1123.2 (3)
N1—C5—P2117.0 (3)C51—C46—P1118.1 (3)
N1—C5—C4121.4 (4)C51—C46—C47118.6 (4)
C4—C5—P2121.5 (3)C46—C47—H47119.9
C7—C6—P2121.9 (3)C48—C47—C46120.1 (5)
C7—C6—C11118.2 (4)C48—C47—H47119.9
C11—C6—P2119.7 (4)C47—C48—H48119.7
C6—C7—H7119.9C49—C48—C47120.5 (5)
C6—C7—C8120.3 (5)C49—C48—H48119.7
C8—C7—H7119.9C48—C49—H49119.7
C7—C8—H8120.0C48—C49—C50120.6 (4)
C9—C8—C7120.1 (6)C50—C49—H49119.7
C9—C8—H8120.0C49—C50—H50120.7
C8—C9—H9120.1C49—C50—C51118.6 (5)
C10—C9—C8119.8 (5)C51—C50—H50120.7
C10—C9—H9120.1C46—C51—C50121.5 (5)
C9—C10—H10120.2C46—C51—H51119.3
C9—C10—C11119.7 (5)C50—C51—H51119.3
C11—C10—H10120.2F1—P4—F290.71 (16)
C6—C11—C10122.0 (5)F1—P4—F390.30 (17)
C6—C11—H11119.0F1—P4—F4180.0 (3)
C10—C11—H11119.0F1—P4—F590.46 (16)
C13—C12—P2123.8 (3)F1—P4—F690.24 (17)
C13—C12—C17119.2 (4)F2—P4—F390.14 (17)
C17—C12—P2117.0 (3)F2—P4—F489.28 (15)
C12—C13—H13120.1F2—P4—F5178.83 (17)
C14—C13—C12119.8 (4)F2—P4—F690.24 (17)
C14—C13—H13120.1F3—P4—F489.67 (16)
C13—C14—H14119.8F3—P4—F589.93 (17)
C13—C14—C15120.4 (4)F5—P4—F489.55 (14)
C15—C14—H14119.8F6—P4—F3179.34 (19)
C14—C15—H15120.2F6—P4—F489.79 (16)
C16—C15—C14119.6 (5)F6—P4—F589.67 (17)
Cu1—P1—C39—N322.6 (3)C13—C12—C17—C160.7 (7)
Cu1—P1—C39—C38158.8 (3)C13—C14—C15—C161.7 (8)
Cu1—P1—C40—C4170.3 (4)C14—C15—C16—C172.5 (8)
Cu1—P1—C40—C45105.8 (4)C15—C16—C17—C121.3 (7)
Cu1—P1—C46—C47161.0 (3)C17—C12—C13—C141.4 (6)
Cu1—P1—C46—C5121.8 (4)C18—N2—C22—P3174.9 (3)
Cu1—N1—C1—C2173.6 (4)C18—N2—C22—C212.3 (5)
Cu1—N1—C5—P214.0 (4)C18—C19—C20—C212.9 (6)
Cu1—N1—C5—C4170.8 (3)C19—C20—C21—C220.3 (6)
Cu2—P2—C5—N117.5 (3)C20—C21—C22—P3173.9 (3)
Cu2—P2—C5—C4167.4 (3)C20—C21—C22—N23.1 (6)
Cu2—P2—C6—C7102.0 (5)C22—P3—C23—C2463.6 (4)
Cu2—P2—C6—C1172.5 (4)C22—P3—C23—C28117.9 (4)
Cu2—P2—C12—C13156.0 (3)C22—P3—C29—C30152.8 (4)
Cu2—P2—C12—C1726.5 (4)C22—P3—C29—C3430.8 (5)
Cu2—N2—C18—C19167.7 (3)C22—N2—C18—C191.2 (6)
Cu2—N2—C22—P320.1 (4)C23—P3—C22—N2148.7 (3)
Cu2—N2—C22—C21162.7 (3)C23—P3—C22—C2134.2 (4)
Cu3—P3—C22—N221.2 (3)C23—P3—C29—C30103.2 (4)
Cu3—P3—C22—C21161.7 (3)C23—P3—C29—C3473.1 (4)
Cu3—P3—C23—C2460.9 (4)C23—C24—C25—C260.5 (7)
Cu3—P3—C23—C28117.6 (4)C24—C23—C28—C270.6 (7)
Cu3—P3—C29—C3027.6 (4)C24—C25—C26—C271.0 (8)
Cu3—P3—C29—C34156.1 (4)C25—C26—C27—C280.7 (9)
Cu3—N3—C35—C36171.3 (3)C26—C27—C28—C230.1 (8)
Cu3—N3—C39—P110.7 (4)C28—C23—C24—C250.3 (7)
Cu3—N3—C39—C38170.7 (3)C29—P3—C22—N2105.6 (3)
P1—C40—C41—C42178.7 (4)C29—P3—C22—C2171.5 (4)
P1—C40—C45—C44179.4 (4)C29—P3—C23—C24169.6 (3)
P1—C46—C47—C48179.3 (4)C29—P3—C23—C2811.9 (4)
P1—C46—C51—C50178.6 (4)C29—C30—C31—C323.3 (7)
P2—C6—C7—C8177.1 (6)C30—C29—C34—C332.6 (7)
P2—C6—C11—C10175.9 (4)C30—C31—C32—C332.1 (8)
P2—C12—C13—C14176.0 (3)C31—C32—C33—C341.2 (8)
P2—C12—C17—C16176.9 (4)C32—C33—C34—C291.5 (8)
P3—C23—C24—C25178.3 (4)C34—C29—C30—C313.6 (7)
P3—C23—C28—C27177.9 (4)C35—N3—C39—P1176.6 (3)
P3—C29—C30—C31173.0 (4)C35—N3—C39—C382.0 (6)
P3—C29—C34—C33173.7 (4)C35—C36—C37—C380.2 (6)
N1—C1—C2—C31.4 (7)C36—C37—C38—C390.5 (6)
N2—C18—C19—C203.8 (7)C37—C38—C39—P1177.9 (3)
N3—C35—C36—C371.3 (7)C37—C38—C39—N30.6 (6)
C1—N1—C5—P2172.1 (3)C39—P1—C40—C4155.4 (4)
C1—N1—C5—C43.0 (6)C39—P1—C40—C45128.5 (4)
C1—C2—C3—C41.1 (7)C39—P1—C46—C4736.7 (4)
C2—C3—C4—C51.2 (7)C39—P1—C46—C51146.1 (4)
C3—C4—C5—P2171.6 (3)C39—N3—C35—C362.3 (6)
C3—C4—C5—N13.3 (6)C40—P1—C39—N3152.0 (3)
C5—P2—C6—C721.2 (5)C40—P1—C39—C3829.5 (4)
C5—P2—C6—C11164.3 (4)C40—P1—C46—C4769.0 (4)
C5—P2—C12—C1376.8 (4)C40—P1—C46—C51108.2 (4)
C5—P2—C12—C17100.6 (3)C40—C41—C42—C433.8 (8)
C5—N1—C1—C20.7 (6)C41—C40—C45—C443.2 (7)
C6—P2—C5—N1105.6 (3)C41—C42—C43—C440.6 (9)
C6—P2—C5—C469.6 (4)C42—C43—C44—C451.2 (9)
C6—P2—C12—C1327.5 (4)C43—C44—C45—C400.1 (8)
C6—P2—C12—C17155.0 (3)C45—C40—C41—C425.1 (7)
C6—C7—C8—C91.6 (14)C46—P1—C39—N3101.8 (3)
C7—C6—C11—C101.2 (8)C46—P1—C39—C3876.7 (4)
C7—C8—C9—C100.7 (13)C46—P1—C40—C41163.1 (4)
C8—C9—C10—C112.0 (10)C46—P1—C40—C4520.8 (4)
C9—C10—C11—C61.0 (9)C46—C47—C48—C491.1 (8)
C11—C6—C7—C82.5 (11)C47—C46—C51—C501.3 (7)
C12—P2—C5—N1146.0 (3)C47—C48—C49—C500.8 (8)
C12—P2—C5—C438.9 (4)C48—C49—C50—C511.6 (8)
C12—P2—C6—C7128.1 (5)C49—C50—C51—C460.6 (7)
C12—P2—C6—C1157.4 (4)C51—C46—C47—C482.1 (7)
C12—C13—C14—C150.3 (7)
The TD–DFT-calculated electronic absorption spectra focused on 10 low-lying energy transitions for (I) on its optimized geometry (H is the HOMO and L is the LUMO). top
TransitionWavelength (nm)Energy (103 cm-1)Oscillator strengthMajor contributions
T1384.226.10H-1LUMO(+56%)
S1373.426.80.0080H-1LUMO(+75%)
S2372.526.80.0108HOMOLUMO(+66%)
S3369.127.10.0056H-1L+1(+55%)
S4368.927.10.0057HOMOL+1(+71%)
S5366.027.30.0023HOMOL+2(+66%)
S6362.227.60.0049H-1L+2(+90%)
S7355.928.10.0047H-2LUMO(+82%)
S8353.528.30.0030H-2L+1(+76%)
S9352.328.40.0003H-3LUMO(+60%)
S10351.028.50.0016H-2L+2(+80%)
 

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