Download citation
Download citation
link to html
In the title complex, [Cu(C7H4ClO2)2(C10H8N2)]n, the CuII ion, lying on an inversion centre, is coordinated by two monodentate 4-chloro­benzoate ligands and two N atoms from two bridging 4,4′-bipyridine ligands, each disposed about a centre of inversion, within an N2O2 square plane. This coordination leads to the formation of a linear chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806038761/tk2078sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806038761/tk2078Isup2.hkl
Contains datablock I

CCDC reference: 625004

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.037
  • wR factor = 0.095
  • Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.63 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O2 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C9 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C10
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 20.99 Cell volume su given = 18.00 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom Cl1 has ADP max/min Ratio ............. 3.10 oblat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.15 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.60 PLAT411_ALERT_2_C Short Inter H...H Contact H12 .. H12 .. 2.13 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 N1 -CU1 -N1 -C1 13.00 0.00 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 N1 -CU1 -N1 -C5 5.00 0.00 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 O1 -CU1 -O1 -C6 12.00 0.00 2.655 1.555 1.555 1.555
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2004); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

catena-Poly[bis(4-chlorobenzoatocopper(II)]-µ-4,4-bipyridine-κ2N:N'] top
Crystal data top
[Cu(C7H4ClO2)2(C10H8N2)]Z = 1
Mr = 530.83F(000) = 269
Triclinic, P1Dx = 1.597 Mg m3
a = 5.4005 (11) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.9359 (18) ÅCell parameters from 5107 reflections
c = 12.019 (2) Åθ = 3.3–27.5°
α = 103.17 (3)°µ = 1.27 mm1
β = 94.31 (3)°T = 293 K
γ = 100.11 (3)°Block, purple
V = 551.97 (18) Å30.48 × 0.31 × 0.13 mm
Data collection top
Rigaku R-AXIS RAPID IP area-detector
diffractometer
2510 independent reflections
Radiation source: rotating anode2325 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
oscillation scansθmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 77
Tmin = 0.583, Tmax = 0.856k = 1111
5484 measured reflectionsl = 1513
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0478P)2 + 0.1853P]
where P = (Fo2 + 2Fc2)/3
2510 reflections(Δ/σ)max < 0.001
151 parametersΔρmax = 0.40 e Å3
0 restraintsΔρmin = 0.33 e Å3
Special details top

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
C10.0960 (4)0.1645 (2)0.06656 (18)0.0348 (5)
H10.03030.06680.11610.042*
C20.0269 (4)0.2865 (2)0.07148 (18)0.0343 (5)
H20.16940.27020.12450.041*
C30.0617 (4)0.4326 (2)0.00230 (16)0.0295 (4)
C40.2721 (5)0.4456 (3)0.0795 (2)0.0514 (7)
H40.33660.54060.13260.062*
C50.3873 (5)0.3197 (3)0.0787 (2)0.0470 (6)
H50.52940.33270.13140.056*
C60.6301 (5)0.0823 (3)0.2267 (2)0.0402 (5)
C70.7918 (5)0.1580 (3)0.33915 (18)0.0395 (5)
C81.0121 (7)0.2602 (4)0.3462 (2)0.0748 (10)
H81.06450.28600.27990.090*
C91.1612 (8)0.3271 (5)0.4506 (3)0.1057 (17)
H91.31330.39650.45420.127*
C101.0840 (7)0.2907 (4)0.5469 (2)0.0694 (9)
C110.8676 (9)0.1894 (6)0.5431 (3)0.1074 (17)
H110.81710.16340.60970.129*
C120.7202 (8)0.1241 (5)0.4384 (3)0.1015 (16)
H120.56810.05510.43550.122*
Cl11.2702 (3)0.37549 (16)0.67857 (8)0.1246 (5)
Cu10.50000.00000.00000.02875 (13)
N10.3040 (3)0.17955 (18)0.00567 (14)0.0301 (4)
O10.7137 (3)0.12059 (17)0.13845 (12)0.0368 (4)
O20.4322 (4)0.0108 (3)0.22212 (17)0.0678 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0355 (11)0.0254 (9)0.0380 (11)0.0091 (8)0.0098 (9)0.0010 (8)
C20.0320 (11)0.0293 (10)0.0373 (11)0.0091 (8)0.0122 (8)0.0023 (8)
C30.0318 (11)0.0256 (9)0.0296 (10)0.0086 (8)0.0047 (8)0.0043 (8)
C40.0609 (16)0.0297 (10)0.0513 (14)0.0187 (10)0.0328 (12)0.0095 (10)
C50.0523 (15)0.0346 (11)0.0453 (13)0.0178 (10)0.0280 (11)0.0043 (10)
C60.0406 (13)0.0365 (11)0.0369 (12)0.0107 (9)0.0110 (9)0.0016 (9)
C70.0414 (13)0.0420 (11)0.0287 (10)0.0049 (9)0.0091 (9)0.0026 (9)
C80.068 (2)0.099 (2)0.0340 (13)0.0320 (18)0.0138 (13)0.0129 (14)
C90.085 (3)0.142 (4)0.0510 (19)0.057 (3)0.0290 (18)0.017 (2)
C100.076 (2)0.080 (2)0.0343 (14)0.0007 (17)0.0252 (14)0.0017 (13)
C110.121 (4)0.141 (4)0.0336 (15)0.039 (3)0.0142 (19)0.026 (2)
C120.097 (3)0.137 (3)0.0388 (15)0.058 (3)0.0163 (17)0.0285 (19)
Cl10.1340 (11)0.1526 (11)0.0476 (5)0.0150 (8)0.0512 (6)0.0024 (6)
Cu10.0346 (2)0.02590 (19)0.02367 (18)0.01206 (13)0.00910 (13)0.00127 (13)
N10.0338 (9)0.0259 (7)0.0291 (8)0.0108 (6)0.0064 (7)0.0032 (7)
O10.0478 (9)0.0331 (7)0.0269 (7)0.0171 (6)0.0112 (6)0.0001 (6)
O20.0545 (13)0.0768 (13)0.0517 (11)0.0171 (10)0.0134 (9)0.0040 (10)
Geometric parameters (Å, º) top
C1—N11.335 (3)C8—H80.9300
C1—C21.382 (3)C9—C101.347 (5)
C1—H10.9300C9—H90.9300
C2—C31.382 (3)C10—C111.338 (5)
C2—H20.9300C10—Cl11.743 (3)
C3—C41.383 (3)C11—C121.382 (5)
C3—C3i1.484 (3)C11—H110.9300
C4—C51.377 (3)C12—H120.9300
C4—H40.9300Cu1—O1ii1.9286 (16)
C5—N11.335 (3)Cu1—O11.9286 (16)
C5—H50.9300Cu1—N1ii2.0632 (16)
C6—C71.498 (3)Cu1—N12.0632 (16)
C7—C81.350 (4)C6—O11.276 (3)
C7—C121.362 (4)C6—O21.223 (3)
C8—C91.385 (4)
N1—C1—C2123.38 (18)C9—C8—H8119.4
N1—C1—H1118.3C10—C9—C8119.4 (3)
C2—C1—H1118.3C10—C9—H9120.3
C3—C2—C1120.12 (19)C8—C9—H9120.3
C3—C2—H2119.9C11—C10—C9121.1 (3)
C1—C2—H2119.9C11—C10—Cl1119.3 (3)
C2—C3—C4116.05 (18)C9—C10—Cl1119.6 (3)
C2—C3—C3i121.6 (2)C10—C11—C12118.8 (3)
C4—C3—C3i122.3 (2)C10—C11—H11120.6
C5—C4—C3120.81 (19)C12—C11—H11120.6
C5—C4—H4119.6C7—C12—C11121.8 (3)
C3—C4—H4119.6C7—C12—H12119.1
N1—C5—C4122.9 (2)C11—C12—H12119.1
N1—C5—H5118.6O1ii—Cu1—O1180
C4—C5—H5118.6O1ii—Cu1—N1ii90.03 (7)
O2—C6—O1123.4 (2)O1—Cu1—N1ii89.97 (6)
O2—C6—C7120.9 (2)O1—Cu1—N190.03 (7)
O1—C6—C7115.8 (2)O1ii—Cu1—N189.97 (7)
C8—C7—C12117.7 (3)N1ii—Cu1—N1180
C8—C7—C6121.9 (2)C1—N1—C5116.71 (17)
C12—C7—C6120.3 (3)C1—N1—Cu1122.06 (13)
C7—C8—C9121.1 (3)C5—N1—Cu1121.16 (14)
C7—C8—H8119.4C6—O1—Cu1110.56 (15)
N1—C1—C2—C31.3 (4)C6—C7—C12—C11178.7 (4)
C1—C2—C3—C41.0 (4)C10—C11—C12—C71.2 (8)
C1—C2—C3—C3i178.6 (2)C2—C1—N1—C52.6 (4)
C2—C3—C4—C51.8 (4)C2—C1—N1—Cu1174.26 (17)
C3i—C3—C4—C5177.7 (3)C4—C5—N1—C11.7 (4)
C3—C4—C5—N10.6 (5)C4—C5—N1—Cu1175.2 (2)
O2—C6—C7—C8179.4 (3)O1ii—Cu1—N1—C16.89 (18)
O1—C6—C7—C80.0 (4)O1—Cu1—N1—C1173.11 (18)
O2—C6—C7—C120.1 (4)N1ii—Cu1—N1—C1127 (27)
O1—C6—C7—C12179.5 (3)O1ii—Cu1—N1—C5169.8 (2)
C12—C7—C8—C90.6 (6)O1—Cu1—N1—C510.2 (2)
C6—C7—C8—C9178.9 (3)N1ii—Cu1—N1—C550 (28)
C7—C8—C9—C100.6 (7)O2—C6—O1—Cu14.4 (3)
C8—C9—C10—C110.9 (8)C7—C6—O1—Cu1175.02 (14)
C8—C9—C10—Cl1179.6 (3)O1ii—Cu1—O1—C6120 (100)
C9—C10—C11—C121.2 (8)N1ii—Cu1—O1—C684.65 (14)
Cl1—C10—C11—C12179.4 (4)N1—Cu1—O1—C695.35 (14)
C8—C7—C12—C110.9 (7)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds