Download citation
Download citation
link to html
In the title compound, [[Cu(C13H10BrN2O)Cl]n, the CuII atom has a slightly distorted square–pyramidal coordination. The Cu atom is coordinated in the basal plane by two N atoms and one O atom of the Schiff base ligand, and by a Cl atom. The Cl atom of a symmetry-related mol­ecule bridges the Cu atoms, so forming a slightly distorted square-pyramidal configuration at the Cu atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805013401/su6197sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805013401/su6197Isup2.hkl
Contains datablock I

CCDC reference: 274650

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.085
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.106 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 N2 -CU1 -O1 -C1 -7.60 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 O1 -CU1 -N2 -C13 -166.70 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 O1 -CU1 -N2 -C9 7.00 1.50 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

catena-Poly[[[4-bromo-2-(2-pyridylmethyliminomethyl)phenolato]copper(II)]- µ-chloro] top
Crystal data top
[Cu(C13H10BrN2O)Cl]F(000) = 1528
Mr = 389.13Dx = 1.925 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 4538 reflections
a = 7.9131 (5) Åθ = 3.0–21.6°
b = 13.5720 (8) ŵ = 4.79 mm1
c = 25.0065 (14) ÅT = 293 K
V = 2685.6 (3) Å3Block, blue
Z = 80.20 × 0.08 × 0.03 mm
Data collection top
Bruker APEX area-detector
diffractometer
3073 independent reflections
Radiation source: fine-focus sealed tube1828 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.106
φ and ω scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.448, Tmax = 0.870k = 1717
28303 measured reflectionsl = 3131
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) = 0.085H-atom parameters constrained
S = 0.85 w = 1/[σ2(Fo2) + (0.0413P)2]
where P = (Fo2 + 2Fc2)/3
3073 reflections(Δ/σ)max = 0.001
172 parametersΔρmax = 0.65 e Å3
0 restraintsΔρmin = 0.34 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
Br10.46440 (6)0.86323 (3)0.547054 (18)0.07592 (18)
Cu10.10149 (5)0.53564 (3)0.753583 (16)0.04291 (14)
Cl10.10282 (11)0.42011 (7)0.74146 (4)0.0494 (2)
O10.1151 (3)0.55397 (18)0.67856 (10)0.0542 (7)
N10.2257 (3)0.65757 (19)0.76859 (11)0.0393 (7)
N20.1003 (4)0.5250 (2)0.83355 (12)0.0465 (7)
C10.1911 (4)0.6237 (3)0.65245 (14)0.0444 (8)
C20.1897 (5)0.6212 (3)0.59609 (15)0.0584 (10)
H20.13370.56990.57890.070*
C30.2678 (5)0.6915 (3)0.56586 (15)0.0579 (10)
H30.26620.68690.52880.069*
C40.3492 (4)0.7694 (3)0.59041 (15)0.0479 (9)
C50.3520 (4)0.7776 (2)0.64435 (14)0.0443 (9)
H50.40490.83150.66010.053*
C60.2752 (4)0.7051 (2)0.67700 (13)0.0381 (8)
C70.2901 (4)0.7156 (2)0.73335 (13)0.0398 (8)
H70.35190.76920.74590.048*
C80.2520 (4)0.6784 (3)0.82466 (13)0.0456 (9)
H8A0.19500.73930.83390.055*
H8B0.37180.68710.83140.055*
C90.1861 (4)0.5969 (3)0.85895 (14)0.0442 (9)
C100.2117 (5)0.5940 (3)0.91375 (15)0.0598 (11)
H100.27180.64390.93060.072*
C110.1483 (5)0.5176 (4)0.94265 (17)0.0695 (13)
H110.16530.51480.97940.083*
C120.0592 (5)0.4446 (4)0.91727 (18)0.0691 (12)
H120.01460.39200.93640.083*
C130.0373 (5)0.4511 (3)0.86282 (17)0.0600 (11)
H130.02390.40190.84560.072*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0888 (4)0.0683 (3)0.0707 (3)0.0115 (3)0.0241 (2)0.0056 (2)
Cu10.0397 (2)0.0358 (2)0.0533 (3)0.00206 (19)0.0035 (2)0.0003 (2)
Cl10.0354 (5)0.0395 (5)0.0733 (6)0.0024 (4)0.0008 (4)0.0023 (4)
O10.0637 (17)0.0447 (15)0.0541 (16)0.0124 (13)0.0115 (13)0.0013 (12)
N10.0377 (16)0.0311 (16)0.0492 (17)0.0034 (12)0.0032 (13)0.0041 (13)
N20.0417 (17)0.0427 (18)0.0552 (18)0.0063 (14)0.0027 (14)0.0012 (15)
C10.039 (2)0.042 (2)0.052 (2)0.0042 (17)0.0045 (16)0.0024 (18)
C20.063 (3)0.054 (3)0.058 (3)0.014 (2)0.011 (2)0.0020 (19)
C30.062 (3)0.069 (3)0.043 (2)0.001 (2)0.0052 (19)0.001 (2)
C40.043 (2)0.046 (2)0.055 (2)0.0011 (18)0.0046 (17)0.0015 (18)
C50.035 (2)0.039 (2)0.059 (2)0.0025 (16)0.0027 (16)0.0075 (17)
C60.0326 (18)0.036 (2)0.046 (2)0.0048 (15)0.0016 (15)0.0044 (16)
C70.0282 (17)0.035 (2)0.056 (2)0.0028 (15)0.0026 (15)0.0058 (16)
C80.040 (2)0.047 (2)0.049 (2)0.0011 (17)0.0026 (16)0.0090 (17)
C90.0326 (19)0.049 (2)0.051 (2)0.0103 (16)0.0023 (16)0.0035 (18)
C100.059 (3)0.067 (3)0.054 (3)0.004 (2)0.002 (2)0.002 (2)
C110.070 (3)0.090 (4)0.048 (2)0.011 (3)0.004 (2)0.009 (2)
C120.070 (3)0.073 (3)0.064 (3)0.002 (2)0.013 (2)0.015 (2)
C130.055 (3)0.051 (3)0.074 (3)0.001 (2)0.010 (2)0.007 (2)
Geometric parameters (Å, º) top
Cu1—O11.896 (2)C4—C51.354 (5)
Cu1—N11.961 (3)C5—C61.416 (4)
Cu1—N22.005 (3)C5—H50.9300
Cu1—Cl12.2725 (9)C6—C71.421 (4)
Br1—C41.905 (3)C7—H70.9300
O1—C11.298 (4)C8—C91.494 (5)
N1—C71.287 (4)C8—H8A0.9700
N1—C81.445 (4)C8—H8B0.9700
N2—C131.339 (4)C9—C101.386 (4)
N2—C91.347 (4)C10—C111.360 (5)
C1—C21.410 (5)C10—H100.9300
C1—C61.429 (4)C11—C121.371 (6)
C2—C31.365 (5)C11—H110.9300
C2—H20.9300C12—C131.375 (5)
C3—C41.382 (5)C12—H120.9300
C3—H30.9300C13—H130.9300
O1—Cu1—N192.88 (11)C5—C6—C7117.8 (3)
O1—Cu1—N2175.46 (12)C5—C6—C1119.3 (3)
N1—Cu1—N282.65 (12)C7—C6—C1122.8 (3)
O1—Cu1—Cl189.93 (8)N1—C7—C6125.8 (3)
N1—Cu1—Cl1164.66 (8)N1—C7—H7117.1
N2—Cu1—Cl194.59 (9)C6—C7—H7117.1
C1—O1—Cu1128.3 (2)N1—C8—C9111.2 (3)
C7—N1—C8119.2 (3)N1—C8—H8A109.4
C7—N1—Cu1125.7 (2)C9—C8—H8A109.4
C8—N1—Cu1115.0 (2)N1—C8—H8B109.4
C13—N2—C9118.2 (3)C9—C8—H8B109.4
C13—N2—Cu1126.9 (3)H8A—C8—H8B108.0
C9—N2—Cu1114.6 (2)N2—C9—C10121.3 (3)
O1—C1—C2118.8 (3)N2—C9—C8116.2 (3)
O1—C1—C6124.3 (3)C10—C9—C8122.5 (3)
C2—C1—C6116.9 (3)C11—C10—C9119.6 (4)
C3—C2—C1122.2 (4)C11—C10—H10120.2
C3—C2—H2118.9C9—C10—H10120.2
C1—C2—H2118.9C10—C11—C12119.6 (4)
C2—C3—C4120.0 (4)C10—C11—H11120.2
C2—C3—H3120.0C12—C11—H11120.2
C4—C3—H3120.0C11—C12—C13118.5 (4)
C5—C4—C3120.9 (3)C11—C12—H12120.7
C5—C4—Br1120.3 (3)C13—C12—H12120.7
C3—C4—Br1118.8 (3)N2—C13—C12122.8 (4)
C4—C5—C6120.7 (3)N2—C13—H13118.6
C4—C5—H5119.7C12—C13—H13118.6
C6—C5—H5119.7
N1—Cu1—O1—C12.8 (3)C4—C5—C6—C11.3 (5)
N2—Cu1—O1—C17.6 (15)O1—C1—C6—C5179.2 (3)
Cl1—Cu1—O1—C1167.7 (3)C2—C1—C6—C50.2 (5)
O1—Cu1—N1—C73.0 (3)O1—C1—C6—C72.7 (5)
N2—Cu1—N1—C7176.2 (3)C2—C1—C6—C7178.3 (3)
Cl1—Cu1—N1—C7103.3 (4)C8—N1—C7—C6179.9 (3)
O1—Cu1—N1—C8179.6 (2)Cu1—N1—C7—C63.7 (5)
N2—Cu1—N1—C80.4 (2)C5—C6—C7—N1178.7 (3)
Cl1—Cu1—N1—C880.1 (4)C1—C6—C7—N13.2 (5)
O1—Cu1—N2—C13166.7 (13)C7—N1—C8—C9173.1 (3)
N1—Cu1—N2—C13177.1 (3)Cu1—N1—C8—C93.7 (3)
Cl1—Cu1—N2—C1318.1 (3)C13—N2—C9—C101.1 (5)
O1—Cu1—N2—C97.0 (15)Cu1—N2—C9—C10173.2 (3)
N1—Cu1—N2—C93.4 (2)C13—N2—C9—C8179.2 (3)
Cl1—Cu1—N2—C9168.3 (2)Cu1—N2—C9—C86.5 (4)
Cu1—O1—C1—C2177.9 (3)N1—C8—C9—N26.6 (4)
Cu1—O1—C1—C63.1 (5)N1—C8—C9—C10173.0 (3)
O1—C1—C2—C3179.5 (4)N2—C9—C10—C110.4 (5)
C6—C1—C2—C31.4 (6)C8—C9—C10—C11180.0 (3)
C1—C2—C3—C41.2 (6)C9—C10—C11—C120.3 (6)
C2—C3—C4—C50.4 (6)C10—C11—C12—C130.3 (6)
C2—C3—C4—Br1177.5 (3)C9—N2—C13—C121.2 (6)
C3—C4—C5—C61.7 (5)Cu1—N2—C13—C12172.3 (3)
Br1—C4—C5—C6176.3 (2)C11—C12—C13—N20.5 (6)
C4—C5—C6—C7176.9 (3)
 

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