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The Cu atom in the 1/1 adduct of copper(II) diiodide with 4′-phenyl-2,2′:6′,2′′-ter­pyridine, [CuI2(C21H15N3)], exists in a square-pyramidal environment. The Cu—Iaxial bond [2.7872 (9) Å] is significantly longer than the Cu—Ibasal bond [2.5394 (8) Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804017672/bt6490sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804017672/bt6490Isup2.hkl
Contains datablock I

CCDC reference: 248755

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.040
  • wR factor = 0.111
  • Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1 .. 10.30 su
Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-II (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diiodo(4'-phenyl-2,2':6',2''-terpyridine-κ3N)copper(II) top
Crystal data top
[CuI2(C21H15N3)]F(000) = 2376
Mr = 626.70Dx = 2.086 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2748 reflections
a = 13.855 (1) Åθ = 2.7–23.2°
b = 14.995 (1) ŵ = 4.20 mm1
c = 19.245 (1) ÅT = 295 K
β = 93.571 (1)°Prism, black
V = 3990.6 (5) Å30.19 × 0.18 × 0.12 mm
Z = 8
Data collection top
Bruker APEX area-detector
diffractometer
3513 independent reflections
Radiation source: fine-focus sealed tube2977 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1616
Tmin = 0.454, Tmax = 0.604k = 1417
10302 measured reflectionsl = 2217
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0608P)2 + 14.3913P]
where P = (Fo2 + 2Fc2)/3
3513 reflections(Δ/σ)max = 0.001
244 parametersΔρmax = 1.18 e Å3
0 restraintsΔρmin = 0.87 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.85824 (3)0.58227 (3)0.32953 (3)0.0525 (2)
I20.61350 (3)0.53073 (3)0.44392 (2)0.0507 (2)
Cu10.65787 (5)0.59887 (5)0.32940 (4)0.0350 (2)
N10.6419 (4)0.7320 (3)0.3567 (2)0.038 (1)
N20.6300 (3)0.6537 (3)0.2379 (2)0.032 (1)
N30.6366 (4)0.4874 (3)0.2669 (2)0.034 (1)
C10.6412 (5)0.7664 (5)0.4200 (3)0.049 (2)
C20.6217 (6)0.8542 (5)0.4327 (4)0.057 (2)
C30.6023 (6)0.9089 (5)0.3768 (4)0.055 (2)
C40.6071 (5)0.8763 (4)0.3100 (3)0.041 (1)
C50.6259 (4)0.7877 (4)0.3016 (3)0.035 (1)
C60.6265 (4)0.7422 (4)0.2333 (3)0.032 (1)
C70.6223 (4)0.7848 (4)0.1687 (3)0.036 (1)
C80.6205 (4)0.7318 (4)0.1084 (3)0.035 (1)
C90.6205 (4)0.6388 (4)0.1163 (3)0.036 (1)
C100.6267 (4)0.6017 (4)0.1814 (3)0.032 (1)
C110.6303 (4)0.5055 (4)0.1979 (3)0.032 (1)
C120.6283 (5)0.4388 (4)0.1487 (3)0.041 (2)
C130.6318 (5)0.3512 (4)0.1704 (3)0.043 (2)
C140.6376 (5)0.3327 (4)0.2402 (3)0.043 (2)
C150.6400 (5)0.4022 (4)0.2872 (3)0.043 (2)
C160.6206 (4)0.7729 (4)0.0387 (3)0.035 (1)
C170.6671 (5)0.8541 (4)0.0294 (3)0.044 (2)
C180.6706 (5)0.8905 (5)0.0364 (3)0.049 (2)
C190.6256 (5)0.8483 (5)0.0926 (3)0.046 (2)
C200.5782 (5)0.7689 (4)0.0842 (3)0.044 (2)
C210.5761 (4)0.7317 (4)0.0192 (3)0.042 (1)
H10.65480.72900.45780.059*
H20.62160.87590.47790.068*
H30.58580.96820.38370.066*
H40.59790.91380.27160.050*
H70.62060.84670.16570.043*
H90.61630.60230.07720.043*
H120.62460.45260.10150.049*
H130.63020.30520.13790.051*
H140.63980.27390.25570.051*
H150.64410.38930.33460.052*
H170.69600.88390.06760.053*
H180.70350.94370.04250.059*
H190.62710.87350.13660.056*
H200.54760.74050.12250.052*
H210.54410.67780.01400.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0400 (3)0.0397 (3)0.0775 (4)0.0009 (2)0.0014 (2)0.0018 (2)
I20.0680 (3)0.0470 (3)0.0378 (3)0.0066 (2)0.0098 (2)0.00964 (18)
Cu10.0453 (4)0.0283 (4)0.0309 (4)0.0001 (3)0.0007 (3)0.0005 (3)
N10.043 (3)0.036 (3)0.033 (3)0.001 (2)0.001 (2)0.000 (2)
N20.036 (3)0.027 (3)0.035 (3)0.001 (2)0.002 (2)0.002 (2)
N30.042 (3)0.028 (3)0.032 (3)0.000 (2)0.001 (2)0.001 (2)
C10.063 (4)0.045 (4)0.039 (4)0.003 (3)0.001 (3)0.001 (3)
C20.085 (5)0.038 (4)0.048 (4)0.010 (4)0.008 (4)0.017 (3)
C30.068 (5)0.033 (4)0.064 (5)0.003 (3)0.002 (4)0.018 (3)
C40.050 (4)0.028 (3)0.045 (4)0.001 (3)0.002 (3)0.001 (3)
C50.033 (3)0.031 (3)0.039 (3)0.006 (2)0.001 (2)0.001 (3)
C60.033 (3)0.025 (3)0.037 (3)0.002 (2)0.000 (2)0.003 (2)
C70.038 (3)0.028 (3)0.041 (3)0.003 (2)0.000 (3)0.003 (2)
C80.032 (3)0.030 (3)0.042 (3)0.005 (2)0.001 (2)0.005 (2)
C90.035 (3)0.031 (3)0.041 (3)0.004 (2)0.003 (3)0.001 (3)
C100.034 (3)0.027 (3)0.035 (3)0.000 (2)0.003 (2)0.000 (2)
C110.032 (3)0.029 (3)0.035 (3)0.000 (2)0.001 (2)0.001 (2)
C120.051 (4)0.033 (3)0.040 (3)0.001 (3)0.001 (3)0.005 (3)
C130.053 (4)0.029 (3)0.046 (4)0.004 (3)0.001 (3)0.005 (3)
C140.051 (4)0.024 (3)0.053 (4)0.003 (3)0.002 (3)0.002 (3)
C150.058 (4)0.029 (3)0.042 (4)0.002 (3)0.003 (3)0.006 (3)
C160.032 (3)0.036 (3)0.036 (3)0.002 (3)0.003 (2)0.005 (3)
C170.048 (4)0.037 (4)0.047 (4)0.005 (3)0.006 (3)0.006 (3)
C180.051 (4)0.043 (4)0.051 (4)0.009 (3)0.008 (3)0.013 (3)
C190.051 (4)0.048 (4)0.040 (4)0.010 (3)0.001 (3)0.012 (3)
C200.056 (4)0.037 (4)0.036 (3)0.005 (3)0.004 (3)0.002 (3)
C210.045 (4)0.032 (3)0.047 (4)0.000 (3)0.003 (3)0.000 (3)
Geometric parameters (Å, º) top
I1—Cu12.7872 (9)C13—C141.370 (9)
I2—Cu12.5394 (8)C14—C151.379 (9)
Cu1—N12.079 (5)C16—C211.386 (8)
Cu1—N21.959 (5)C16—C171.394 (8)
Cu1—N32.069 (5)C17—C181.381 (9)
N1—C11.323 (8)C18—C191.369 (9)
N1—C51.357 (7)C19—C201.374 (9)
N2—C61.331 (7)C20—C211.371 (9)
N2—C101.337 (7)C1—H10.93
N3—C151.336 (7)C2—H20.93
N3—C111.354 (7)C3—H30.93
C1—C21.37 (1)C4—H40.93
C2—C31.37 (1)C7—H70.93
C3—C41.381 (9)C9—H90.93
C4—C51.365 (8)C12—H120.93
C5—C61.480 (8)C13—H130.93
C6—C71.395 (8)C14—H140.93
C7—C81.406 (8)C15—H150.93
C8—C91.402 (8)C17—H170.93
C8—C161.477 (8)C18—H180.93
C9—C101.369 (8)C19—H190.93
C10—C111.476 (8)C20—H200.93
C11—C121.377 (8)C21—H210.93
C12—C131.377 (9)
N1—Cu1—N278.8 (2)C14—C13—C12119.3 (6)
N1—Cu1—N3155.3 (2)C13—C14—C15119.2 (6)
N1—Cu1—I1102.0 (1)N3—C15—C14122.1 (6)
N1—Cu1—I297.6 (1)C21—C16—C17118.2 (6)
N2—Cu1—N378.7 (2)C21—C16—C8121.3 (5)
N2—Cu1—I1100.3 (1)C17—C16—C8120.5 (5)
N2—Cu1—I2154.7 (1)C18—C17—C16120.4 (6)
N3—Cu1—I192.0 (1)C19—C18—C17120.1 (6)
N3—Cu1—I298.4 (1)C18—C19—C20120.3 (6)
I1—Cu1—I2104.96 (3)C21—C20—C19119.9 (6)
C1—N1—C5118.0 (5)C20—C21—C16121.2 (6)
C1—N1—Cu1127.9 (4)N1—C1—H1118.2
C5—N1—Cu1114.1 (4)C2—C1—H1118.2
C6—N2—C10121.9 (5)C1—C2—H2121.1
C6—N2—Cu1118.9 (4)C3—C2—H2121.1
C10—N2—Cu1118.8 (4)C2—C3—H3119.9
C15—N3—C11118.5 (5)C4—C3—H3119.9
C15—N3—Cu1127.0 (4)C5—C4—H4120.8
C11—N3—Cu1114.0 (4)C3—C4—H4120.8
N1—C1—C2123.6 (7)C6—C7—H7120.8
C1—C2—C3117.9 (6)C8—C7—H7120.8
C2—C3—C4120.1 (6)C10—C9—H9119.9
C5—C4—C3118.4 (6)C8—C9—H9119.9
C4—C5—N1121.9 (6)C11—C12—H12120.5
C4—C5—C6124.4 (5)C13—C12—H12120.5
N1—C5—C6113.6 (5)C14—C13—H13120.3
N2—C6—C7121.0 (5)C12—C13—H13120.3
N2—C6—C5113.7 (5)C13—C14—H14120.4
C7—C6—C5125.3 (5)C15—C14—H14120.4
C6—C7—C8118.3 (5)N3—C15—H15118.9
C7—C8—C9118.2 (5)C14—C15—H15118.9
C7—C8—C16120.9 (5)C18—C17—H17119.8
C9—C8—C16120.9 (5)C16—C17—H17119.8
C10—C9—C8120.2 (6)C19—C18—H18120.0
N2—C10—C9120.3 (5)C17—C18—H18120.0
N2—C10—C11113.3 (5)C18—C19—H19119.8
C9—C10—C11126.4 (5)C20—C19—H19119.8
N3—C11—C12121.8 (5)C21—C20—H20120.1
N3—C11—C10113.9 (5)C19—C20—H20120.1
C12—C11—C10124.3 (5)C20—C21—H21119.4
C11—C12—C13119.0 (6)C16—C21—H21119.4
N2—Cu1—N1—C1173.9 (6)C4—C5—C6—C710.0 (9)
N3—Cu1—N1—C1149.2 (5)N1—C5—C6—C7172.8 (5)
I2—Cu1—N1—C119.3 (5)N2—C6—C7—C80.8 (9)
I1—Cu1—N1—C187.8 (5)C5—C6—C7—C8178.1 (5)
N2—Cu1—N1—C52.8 (4)C6—C7—C8—C91.7 (8)
N3—Cu1—N1—C527.5 (7)C6—C7—C8—C16177.2 (5)
I2—Cu1—N1—C5157.4 (4)C7—C8—C9—C103.1 (8)
I1—Cu1—N1—C595.5 (4)C16—C8—C9—C10175.8 (5)
N3—Cu1—N2—C6177.7 (5)C6—N2—C10—C90.7 (8)
N1—Cu1—N2—C68.0 (4)Cu1—N2—C10—C9171.1 (4)
I2—Cu1—N2—C692.0 (5)C6—N2—C10—C11179.2 (5)
I1—Cu1—N2—C692.3 (4)Cu1—N2—C10—C118.9 (7)
N3—Cu1—N2—C1010.2 (4)C8—C9—C10—N21.9 (8)
N1—Cu1—N2—C10180.0 (5)C8—C9—C10—C11178.2 (6)
I2—Cu1—N2—C1095.9 (5)C15—N3—C11—C120.7 (8)
I1—Cu1—N2—C1079.7 (4)Cu1—N3—C11—C12171.8 (5)
N2—Cu1—N3—C15178.8 (6)C15—N3—C11—C10179.8 (5)
N1—Cu1—N3—C15154.1 (5)Cu1—N3—C11—C107.7 (6)
I2—Cu1—N3—C1524.3 (5)N2—C10—C11—N30.3 (7)
I1—Cu1—N3—C1581.1 (5)C9—C10—C11—N3179.8 (5)
N2—Cu1—N3—C119.6 (4)N2—C10—C11—C12179.7 (5)
N1—Cu1—N3—C1134.2 (7)C9—C10—C11—C120 (1)
I2—Cu1—N3—C11164.0 (4)N3—C11—C12—C130.7 (9)
I1—Cu1—N3—C1190.6 (4)C10—C11—C12—C13179.8 (6)
C5—N1—C1—C23 (1)C11—C12—C13—C140 (1)
Cu1—N1—C1—C2174.0 (6)C12—C13—C14—C150 (1)
N1—C1—C2—C30 (1)C11—N3—C15—C140.2 (9)
C1—C2—C3—C43 (1)Cu1—N3—C15—C14171.1 (5)
C2—C3—C4—C54 (1)C13—C14—C15—N30 (1)
C3—C4—C5—N11.5 (9)C7—C8—C16—C21149.8 (6)
C3—C4—C5—C6175.5 (6)C9—C8—C16—C2131.4 (9)
C1—N1—C5—C41.6 (9)C7—C8—C16—C1731.2 (8)
Cu1—N1—C5—C4175.4 (5)C9—C8—C16—C17147.6 (6)
C1—N1—C5—C6179.0 (5)C21—C16—C17—C181.8 (9)
Cu1—N1—C5—C61.9 (6)C8—C16—C17—C18177.3 (6)
C10—N2—C6—C72.1 (9)C16—C17—C18—C192 (1)
Cu1—N2—C6—C7169.7 (4)C17—C18—C19—C201 (1)
C10—N2—C6—C5177.0 (5)C18—C19—C20—C210 (1)
Cu1—N2—C6—C511.2 (6)C19—C20—C21—C160 (1)
C4—C5—C6—N2169.1 (6)C17—C16—C21—C200.6 (9)
N1—C5—C6—N28.2 (7)C8—C16—C21—C20178.4 (6)
 

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