catena-Poly­[[[4-bromo-2-(2-pyridyl­methyl­imino­methyl)­phenolato]copper(II)]-μ-chloro]

In the title compound, [[Cu(C₁₃H₁₀BrN₂O)Cl]_n, the Cu^II 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.

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

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]

Crystal data

[Cu(C13H10BrN2O)Cl]	F(000) = 1528
Mr = 389.13	Dx = 1.925 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 4538 reflections
a = 7.9131 (5) Å	θ = 3.0–21.6°
b = 13.5720 (8) Å	µ = 4.79 mm^−1
c = 25.0065 (14) Å	T = 293 K
V = 2685.6 (3) Å^3	Block, blue
Z = 8	0.20 × 0.08 × 0.03 mm

Data collection

Bruker APEX area-detector diffractometer	3073 independent reflections
Radiation source: fine-focus sealed tube	1828 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.106
φ and ω scans	θmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→10
Tmin = 0.448, Tmax = 0.870	k = −17→17
28303 measured reflections	l = −31→31

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.085	H-atom parameters constrained
S = 0.85	w = 1/[σ^2(Fo^2) + (0.0413P)^2] where P = (Fo^2 + 2Fc^2)/3
3073 reflections	(Δ/σ)max = 0.001
172 parameters	Δρmax = 0.65 e Å^−3
0 restraints	Δρmin = −0.34 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Br1	0.46440 (6)	0.86323 (3)	0.547054 (18)	0.07592 (18)
Cu1	0.10149 (5)	0.53564 (3)	0.753583 (16)	0.04291 (14)
Cl1	−0.10282 (11)	0.42011 (7)	0.74146 (4)	0.0494 (2)
O1	0.1151 (3)	0.55397 (18)	0.67856 (10)	0.0542 (7)
N1	0.2257 (3)	0.65757 (19)	0.76859 (11)	0.0393 (7)
N2	0.1003 (4)	0.5250 (2)	0.83355 (12)	0.0465 (7)
C1	0.1911 (4)	0.6237 (3)	0.65245 (14)	0.0444 (8)
C2	0.1897 (5)	0.6212 (3)	0.59609 (15)	0.0584 (10)
H2	0.1337	0.5699	0.5789	0.070*
C3	0.2678 (5)	0.6915 (3)	0.56586 (15)	0.0579 (10)
H3	0.2662	0.6869	0.5288	0.069*
C4	0.3492 (4)	0.7694 (3)	0.59041 (15)	0.0479 (9)
C5	0.3520 (4)	0.7776 (2)	0.64435 (14)	0.0443 (9)
H5	0.4049	0.8315	0.6601	0.053*
C6	0.2752 (4)	0.7051 (2)	0.67700 (13)	0.0381 (8)
C7	0.2901 (4)	0.7156 (2)	0.73335 (13)	0.0398 (8)
H7	0.3519	0.7692	0.7459	0.048*
C8	0.2520 (4)	0.6784 (3)	0.82466 (13)	0.0456 (9)
H8A	0.1950	0.7393	0.8339	0.055*
H8B	0.3718	0.6871	0.8314	0.055*
C9	0.1861 (4)	0.5969 (3)	0.85895 (14)	0.0442 (9)
C10	0.2117 (5)	0.5940 (3)	0.91375 (15)	0.0598 (11)
H10	0.2718	0.6439	0.9306	0.072*
C11	0.1483 (5)	0.5176 (4)	0.94265 (17)	0.0695 (13)
H11	0.1653	0.5148	0.9794	0.083*
C12	0.0592 (5)	0.4446 (4)	0.91727 (18)	0.0691 (12)
H12	0.0146	0.3920	0.9364	0.083*
C13	0.0373 (5)	0.4511 (3)	0.86282 (17)	0.0600 (11)
H13	−0.0239	0.4019	0.8456	0.072*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0888 (4)	0.0683 (3)	0.0707 (3)	−0.0115 (3)	0.0241 (2)	0.0056 (2)
Cu1	0.0397 (2)	0.0358 (2)	0.0533 (3)	−0.00206 (19)	−0.0035 (2)	−0.0003 (2)
Cl1	0.0354 (5)	0.0395 (5)	0.0733 (6)	−0.0024 (4)	−0.0008 (4)	−0.0023 (4)
O1	0.0637 (17)	0.0447 (15)	0.0541 (16)	−0.0124 (13)	−0.0115 (13)	0.0013 (12)
N1	0.0377 (16)	0.0311 (16)	0.0492 (17)	0.0034 (12)	−0.0032 (13)	−0.0041 (13)
N2	0.0417 (17)	0.0427 (18)	0.0552 (18)	0.0063 (14)	0.0027 (14)	0.0012 (15)
C1	0.039 (2)	0.042 (2)	0.052 (2)	0.0042 (17)	−0.0045 (16)	−0.0024 (18)
C2	0.063 (3)	0.054 (3)	0.058 (3)	−0.014 (2)	−0.011 (2)	−0.0020 (19)
C3	0.062 (3)	0.069 (3)	0.043 (2)	−0.001 (2)	−0.0052 (19)	−0.001 (2)
C4	0.043 (2)	0.046 (2)	0.055 (2)	0.0011 (18)	0.0046 (17)	0.0015 (18)
C5	0.035 (2)	0.039 (2)	0.059 (2)	0.0025 (16)	0.0027 (16)	−0.0075 (17)
C6	0.0326 (18)	0.036 (2)	0.046 (2)	0.0048 (15)	−0.0016 (15)	−0.0044 (16)
C7	0.0282 (17)	0.035 (2)	0.056 (2)	0.0028 (15)	−0.0026 (15)	−0.0058 (16)
C8	0.040 (2)	0.047 (2)	0.049 (2)	0.0011 (17)	−0.0026 (16)	−0.0090 (17)
C9	0.0326 (19)	0.049 (2)	0.051 (2)	0.0103 (16)	0.0023 (16)	−0.0035 (18)
C10	0.059 (3)	0.067 (3)	0.054 (3)	0.004 (2)	0.002 (2)	−0.002 (2)
C11	0.070 (3)	0.090 (4)	0.048 (2)	0.011 (3)	0.004 (2)	0.009 (2)
C12	0.070 (3)	0.073 (3)	0.064 (3)	0.002 (2)	0.013 (2)	0.015 (2)
C13	0.055 (3)	0.051 (3)	0.074 (3)	−0.001 (2)	0.010 (2)	0.007 (2)

Geometric parameters (Å, º)

Cu1—O1	1.896 (2)	C4—C5	1.354 (5)
Cu1—N1	1.961 (3)	C5—C6	1.416 (4)
Cu1—N2	2.005 (3)	C5—H5	0.9300
Cu1—Cl1	2.2725 (9)	C6—C7	1.421 (4)
Br1—C4	1.905 (3)	C7—H7	0.9300
O1—C1	1.298 (4)	C8—C9	1.494 (5)
N1—C7	1.287 (4)	C8—H8A	0.9700
N1—C8	1.445 (4)	C8—H8B	0.9700
N2—C13	1.339 (4)	C9—C10	1.386 (4)
N2—C9	1.347 (4)	C10—C11	1.360 (5)
C1—C2	1.410 (5)	C10—H10	0.9300
C1—C6	1.429 (4)	C11—C12	1.371 (6)
C2—C3	1.365 (5)	C11—H11	0.9300
C2—H2	0.9300	C12—C13	1.375 (5)
C3—C4	1.382 (5)	C12—H12	0.9300
C3—H3	0.9300	C13—H13	0.9300
O1—Cu1—N1	92.88 (11)	C5—C6—C7	117.8 (3)
O1—Cu1—N2	175.46 (12)	C5—C6—C1	119.3 (3)
N1—Cu1—N2	82.65 (12)	C7—C6—C1	122.8 (3)
O1—Cu1—Cl1	89.93 (8)	N1—C7—C6	125.8 (3)
N1—Cu1—Cl1	164.66 (8)	N1—C7—H7	117.1
N2—Cu1—Cl1	94.59 (9)	C6—C7—H7	117.1
C1—O1—Cu1	128.3 (2)	N1—C8—C9	111.2 (3)
C7—N1—C8	119.2 (3)	N1—C8—H8A	109.4
C7—N1—Cu1	125.7 (2)	C9—C8—H8A	109.4
C8—N1—Cu1	115.0 (2)	N1—C8—H8B	109.4
C13—N2—C9	118.2 (3)	C9—C8—H8B	109.4
C13—N2—Cu1	126.9 (3)	H8A—C8—H8B	108.0
C9—N2—Cu1	114.6 (2)	N2—C9—C10	121.3 (3)
O1—C1—C2	118.8 (3)	N2—C9—C8	116.2 (3)
O1—C1—C6	124.3 (3)	C10—C9—C8	122.5 (3)
C2—C1—C6	116.9 (3)	C11—C10—C9	119.6 (4)
C3—C2—C1	122.2 (4)	C11—C10—H10	120.2
C3—C2—H2	118.9	C9—C10—H10	120.2
C1—C2—H2	118.9	C10—C11—C12	119.6 (4)
C2—C3—C4	120.0 (4)	C10—C11—H11	120.2
C2—C3—H3	120.0	C12—C11—H11	120.2
C4—C3—H3	120.0	C11—C12—C13	118.5 (4)
C5—C4—C3	120.9 (3)	C11—C12—H12	120.7
C5—C4—Br1	120.3 (3)	C13—C12—H12	120.7
C3—C4—Br1	118.8 (3)	N2—C13—C12	122.8 (4)
C4—C5—C6	120.7 (3)	N2—C13—H13	118.6
C4—C5—H5	119.7	C12—C13—H13	118.6
C6—C5—H5	119.7
N1—Cu1—O1—C1	2.8 (3)	C4—C5—C6—C1	−1.3 (5)
N2—Cu1—O1—C1	−7.6 (15)	O1—C1—C6—C5	−179.2 (3)
Cl1—Cu1—O1—C1	167.7 (3)	C2—C1—C6—C5	−0.2 (5)
O1—Cu1—N1—C7	−3.0 (3)	O1—C1—C6—C7	2.7 (5)
N2—Cu1—N1—C7	176.2 (3)	C2—C1—C6—C7	−178.3 (3)
Cl1—Cu1—N1—C7	−103.3 (4)	C8—N1—C7—C6	−179.9 (3)
O1—Cu1—N1—C8	−179.6 (2)	Cu1—N1—C7—C6	3.7 (5)
N2—Cu1—N1—C8	−0.4 (2)	C5—C6—C7—N1	178.7 (3)
Cl1—Cu1—N1—C8	80.1 (4)	C1—C6—C7—N1	−3.2 (5)
O1—Cu1—N2—C13	−166.7 (13)	C7—N1—C8—C9	−173.1 (3)
N1—Cu1—N2—C13	−177.1 (3)	Cu1—N1—C8—C9	3.7 (3)
Cl1—Cu1—N2—C13	18.1 (3)	C13—N2—C9—C10	1.1 (5)
O1—Cu1—N2—C9	7.0 (15)	Cu1—N2—C9—C10	−173.2 (3)
N1—Cu1—N2—C9	−3.4 (2)	C13—N2—C9—C8	−179.2 (3)
Cl1—Cu1—N2—C9	−168.3 (2)	Cu1—N2—C9—C8	6.5 (4)
Cu1—O1—C1—C2	177.9 (3)	N1—C8—C9—N2	−6.6 (4)
Cu1—O1—C1—C6	−3.1 (5)	N1—C8—C9—C10	173.0 (3)
O1—C1—C2—C3	−179.5 (4)	N2—C9—C10—C11	−0.4 (5)
C6—C1—C2—C3	1.4 (6)	C8—C9—C10—C11	180.0 (3)
C1—C2—C3—C4	−1.2 (6)	C9—C10—C11—C12	−0.3 (6)
C2—C3—C4—C5	−0.4 (6)	C10—C11—C12—C13	0.3 (6)
C2—C3—C4—Br1	177.5 (3)	C9—N2—C13—C12	−1.2 (6)
C3—C4—C5—C6	1.7 (5)	Cu1—N2—C13—C12	172.3 (3)
Br1—C4—C5—C6	−176.3 (2)	C11—C12—C13—N2	0.5 (6)
C4—C5—C6—C7	176.9 (3)