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In the title complex, [Cu(C12H8N2)2(CH3CN)](ClO4)2, the five-coordinate CuII ion has a distorted square-pyramidal coordination geometry composed of five N atoms, four from two bidentate chelating phenanthroline ligands and one from acetonitrile. The acetonitrile mol­ecule and the Cu atom are situated on a crystallographic twofold rotation axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015036/rk2006sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015036/rk2006Isup2.hkl
Contains datablock I

CCDC reference: 647306

Key indicators

  • Single-crystal X-ray study
  • T = 130 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.049
  • wR factor = 0.109
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N1 .. 6.32 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

(Acetonitrile)bis(1,10-phenanthroline)copper(II) bis(perchlorate) top
Crystal data top
[Cu(C12H8N2)2(C2H3N)](ClO4)2F(000) = 1348
Mr = 663.90Dx = 1.752 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 8096 reflections
a = 19.597 (4) Åθ = 2.1–28.4°
b = 8.820 (2) ŵ = 1.15 mm1
c = 14.659 (3) ÅT = 130 K
β = 96.618 (4)°Prism, light blue
V = 2516.9 (9) Å30.32 × 0.16 × 0.06 mm
Z = 4
Data collection top
Bruker SMART APEX CCD
diffractometer
3125 independent reflections
Radiation source: fine-focus sealed tube2663 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.062
ω scansθmax = 28.4°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2525
Tmin = 0.711, Tmax = 0.935k = 1111
12454 measured reflectionsl = 1919
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.0423P)2 + 1.8848P]
where P = (Fo2 + 2Fc2)/3
3125 reflections(Δ/σ)max < 0.001
194 parametersΔρmax = 0.48 e Å3
0 restraintsΔρmin = 0.58 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.00000.96229 (4)0.25000.01474 (9)
Cl10.81443 (3)0.48307 (7)0.18825 (4)0.01996 (13)
O10.84573 (9)0.5417 (2)0.27538 (12)0.0319 (5)
O20.74756 (9)0.5482 (2)0.16563 (13)0.0339 (5)
O30.85717 (10)0.5199 (2)0.11709 (12)0.0398 (5)
O40.80841 (11)0.3220 (2)0.19454 (14)0.0405 (5)
N10.08987 (9)0.9698 (2)0.17252 (13)0.0161 (4)
N20.02904 (9)1.0977 (2)0.14326 (12)0.0145 (4)
C50.09130 (11)1.0646 (2)0.09799 (14)0.0145 (5)
C80.02505 (11)1.2369 (3)0.00944 (14)0.0160 (5)
C20.20901 (11)0.9158 (3)0.12814 (15)0.0205 (5)
H20.24900.86110.13950.025*
C100.09646 (12)1.2609 (3)0.05805 (15)0.0206 (5)
H100.14021.30240.05050.025*
C40.15083 (11)1.0912 (3)0.03753 (14)0.0151 (5)
C110.08918 (11)1.1594 (3)0.13002 (15)0.0191 (5)
H110.12871.13370.17090.023*
C90.02733 (11)1.1347 (3)0.08355 (14)0.0152 (5)
C60.14716 (11)1.1964 (3)0.03710 (15)0.0183 (5)
H60.18721.21680.07820.022*
C30.21120 (12)1.0129 (3)0.05449 (16)0.0194 (5)
H30.25281.02740.01540.023*
C10.14783 (11)0.8976 (3)0.18627 (15)0.0196 (5)
H10.14740.83150.23750.023*
C120.03974 (12)1.3000 (3)0.00147 (15)0.0207 (5)
H120.04411.36950.05000.025*
C70.08729 (12)1.2666 (3)0.04955 (15)0.0186 (5)
H70.08661.33710.09840.022*
N30.00000.7301 (3)0.25000.0184 (6)
C310.00000.6028 (4)0.25000.0186 (7)
C320.00000.4359 (4)0.25000.0287 (9)
H32A0.03960.39890.22140.043*0.50
H32B0.04240.39890.21520.043*0.50
H32C0.00280.39890.31340.043*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01323 (18)0.0160 (2)0.01383 (18)0.0000.00340 (14)0.000
Cl10.0169 (3)0.0245 (3)0.0182 (3)0.0034 (2)0.0011 (2)0.0019 (2)
O10.0297 (9)0.0446 (12)0.0199 (8)0.0109 (8)0.0036 (7)0.0070 (8)
O20.0210 (9)0.0464 (12)0.0333 (10)0.0077 (8)0.0013 (8)0.0020 (9)
O40.0586 (13)0.0238 (11)0.0380 (11)0.0000 (9)0.0012 (10)0.0040 (8)
O30.0267 (9)0.0710 (15)0.0227 (9)0.0091 (9)0.0077 (8)0.0042 (9)
N10.0154 (8)0.0166 (9)0.0161 (8)0.0011 (7)0.0012 (7)0.0008 (7)
N20.0122 (8)0.0155 (9)0.0149 (9)0.0006 (7)0.0022 (7)0.0015 (7)
C50.0164 (10)0.0142 (11)0.0123 (10)0.0023 (8)0.0006 (8)0.0024 (8)
C80.0196 (10)0.0158 (11)0.0120 (9)0.0001 (8)0.0004 (8)0.0009 (8)
C20.0136 (10)0.0276 (13)0.0204 (11)0.0064 (9)0.0024 (9)0.0055 (10)
C100.0163 (10)0.0250 (13)0.0210 (11)0.0057 (9)0.0038 (9)0.0003 (9)
C40.0147 (10)0.0152 (11)0.0147 (10)0.0021 (8)0.0018 (8)0.0046 (8)
C110.0141 (10)0.0223 (12)0.0204 (11)0.0016 (9)0.0000 (9)0.0026 (9)
C90.0162 (10)0.0169 (11)0.0119 (9)0.0011 (8)0.0005 (8)0.0027 (8)
C60.0180 (10)0.0208 (12)0.0147 (10)0.0053 (9)0.0047 (9)0.0011 (9)
C30.0148 (10)0.0239 (12)0.0188 (11)0.0024 (9)0.0013 (9)0.0056 (9)
C10.0197 (11)0.0227 (12)0.0160 (10)0.0045 (9)0.0005 (9)0.0005 (9)
C120.0240 (12)0.0220 (12)0.0162 (11)0.0023 (9)0.0027 (9)0.0020 (9)
C70.0228 (11)0.0195 (12)0.0129 (10)0.0024 (9)0.0000 (9)0.0019 (9)
N30.0194 (13)0.0177 (14)0.0176 (13)0.0000.0003 (11)0.000
C310.0160 (14)0.0243 (18)0.0156 (15)0.0000.0021 (12)0.000
C320.0271 (18)0.0171 (18)0.041 (2)0.0000.0016 (16)0.000
Geometric parameters (Å, º) top
Cu1—N1i1.9836 (19)C2—C11.398 (3)
Cu1—N11.9836 (19)C2—H20.9500
Cu1—N32.048 (3)C10—C121.375 (3)
Cu1—N2i2.0984 (18)C10—C111.404 (3)
Cu1—N22.0984 (19)C10—H100.9500
Cl1—O41.430 (2)C4—C31.416 (3)
Cl1—O21.4344 (18)C4—C61.443 (3)
Cl1—O11.4472 (18)C11—H110.9500
Cl1—O31.4479 (19)C6—C71.358 (3)
N1—C11.338 (3)C6—H60.9500
N1—C51.373 (3)C3—H30.9500
N2—C111.333 (3)C1—H10.9500
N2—C91.367 (3)C12—H120.9500
C5—C41.401 (3)C7—H70.9500
C5—C91.435 (3)N3—C311.123 (4)
C8—C121.412 (3)C31—C321.472 (5)
C8—C91.416 (3)C32—H32A0.9800
C8—C71.436 (3)C32—H32B0.9800
C2—C31.375 (3)C32—H32C0.9800
N1i—Cu1—N1176.16 (11)C11—C10—H10120.3
N1i—Cu1—N391.92 (5)C5—C4—C3117.3 (2)
N1—Cu1—N391.92 (5)C5—C4—C6118.5 (2)
N1i—Cu1—N2i81.55 (7)C3—C4—C6124.2 (2)
N1—Cu1—N2i96.24 (7)N2—C11—C10122.6 (2)
N3—Cu1—N2i124.69 (5)N2—C11—H11118.7
N1i—Cu1—N296.24 (7)C10—C11—H11118.7
N1—Cu1—N281.55 (7)N2—C9—C8123.3 (2)
N3—Cu1—N2124.69 (5)N2—C9—C5117.24 (19)
N2i—Cu1—N2110.62 (10)C8—C9—C5119.50 (19)
O4—Cl1—O2109.46 (12)C7—C6—C4121.0 (2)
O4—Cl1—O1109.15 (12)C7—C6—H6119.5
O2—Cl1—O1110.11 (11)C4—C6—H6119.5
O4—Cl1—O3109.17 (13)C2—C3—C4119.4 (2)
O2—Cl1—O3109.41 (12)C2—C3—H3120.3
O1—Cl1—O3109.51 (11)C4—C3—H3120.3
C1—N1—C5118.03 (19)N1—C1—C2122.5 (2)
C1—N1—Cu1127.66 (16)N1—C1—H1118.8
C5—N1—Cu1114.29 (14)C2—C1—H1118.8
C11—N2—C9118.17 (19)C10—C12—C8120.1 (2)
C11—N2—Cu1131.41 (15)C10—C12—H12120.0
C9—N2—Cu1110.16 (14)C8—C12—H12120.0
N1—C5—C4123.0 (2)C6—C7—C8121.5 (2)
N1—C5—C9116.19 (18)C6—C7—H7119.2
C4—C5—C9120.83 (19)C8—C7—H7119.2
C12—C8—C9116.5 (2)C31—N3—Cu1180.000 (1)
C12—C8—C7124.9 (2)N3—C31—C32180.000 (1)
C9—C8—C7118.6 (2)C31—C32—H32A109.5
C3—C2—C1119.8 (2)C31—C32—H32B109.5
C3—C2—H2120.1H32A—C32—H32B109.5
C1—C2—H2120.1C31—C32—H32C109.5
C12—C10—C11119.5 (2)H32A—C32—H32C109.5
C12—C10—H10120.3H32B—C32—H32C109.5
Symmetry code: (i) x, y, z+1/2.
 

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