catena-Poly[[dibromo­zinc(II)]-μ-1,2-bis­(4-pyrid­yl)ethane], a one-dimensional coordination polymer

In the title compound, [ZnBr₂(N₂C₁₂H₁₂)]_n, the 1,2-bis­(4-pyrid­yl)ethane ligand bridges Zn^II ions to form a one-dimensional chain. The distorted tetra­hedral Zn coordination is completed by two bromide ions. The crystal packing is consolidated by both intra- and inter­chain C—H...Br inter­actions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.056
• wR factor = 0.146
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of Tmax/Tmin expected RT(exp) is > 1.20
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.170     0.220
            RT(exp) =      1.289
PLAT057_ALERT_3_B Correction for Absorption Required   RT(exp) ...       1.27

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.132
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25    ..  BR1     ..       2.96 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  BR1     ..       3.03 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  BR1     ..       2.98 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  BR1     ..       3.05 Ang.

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 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
   5 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[dibromozinc(II)]-µ-1,2-bis(4-pyridyl)ethane]

Crystal data

[ZnBr2(C12H12N2)]	Z = 2
Mr = 409.43	F(000) = 396
Triclinic, P1	Dx = 1.979 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.5931 (6) Å	Cell parameters from 3010 reflections
b = 8.8605 (10) Å	θ = 2.3–28.1°
c = 14.0427 (15) Å	µ = 7.58 mm^−1
α = 90.206 (2)°	T = 293 K
β = 96.662 (2)°	Block, colourless
γ = 96.181 (2)°	0.25 × 0.25 × 0.20 mm
V = 687.11 (13) Å^3

Data collection

Bruker SMART CCD diffractometer	2197 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.132
Graphite monochromator	θmax = 25.0°, θmin = 2.3°
φ and ω scans	h = −6→5
3602 measured reflections	k = −10→10
2389 independent reflections	l = −16→16

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.056	H-atom parameters constrained
wR(F^2) = 0.146	w = 1/[σ^2(Fo^2) + (0.1126P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max < 0.001
2389 reflections	Δρmax = 1.23 e Å^−3
155 parameters	Δρmin = −2.29 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.044 (4)

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
Zn1	0.39175 (9)	0.45322 (6)	0.75447 (4)	0.0205 (3)
Br1	0.65796 (9)	0.58024 (6)	0.65460 (3)	0.0289 (3)
Br2	0.52298 (9)	0.29251 (5)	0.88079 (3)	0.0279 (3)
N1	0.1340 (7)	0.3199 (5)	0.6675 (3)	0.0251 (9)
N2	0.2353 (7)	0.6176 (5)	0.8192 (3)	0.0235 (9)
C11	0.1088 (10)	0.3339 (7)	0.5719 (4)	0.0346 (12)
H11	0.2133	0.4065	0.5455	0.042*
C12	−0.0609 (11)	0.2481 (9)	0.5114 (4)	0.0440 (15)
H12	−0.0687	0.2614	0.4454	0.053*
C13	−0.2201 (11)	0.1421 (9)	0.5485 (4)	0.0459 (16)
C14	−0.1994 (12)	0.1257 (9)	0.6465 (4)	0.0517 (18)
H14	−0.3025	0.0536	0.6741	0.062*
C15	−0.0211 (10)	0.2190 (7)	0.7040 (4)	0.0360 (13)
H15	−0.0113	0.2097	0.7703	0.043*
C16	−0.4117 (13)	0.0530 (10)	0.4788 (5)	0.059 (2)
H16A	−0.4994	0.1247	0.4405	0.071*
H16B	−0.3306	−0.0040	0.4355	0.071*
C21	0.0574 (9)	0.5830 (6)	0.8721 (4)	0.0254 (10)
H21	0.0044	0.4810	0.8794	0.030*
C22	−0.0541 (9)	0.6902 (6)	0.9171 (4)	0.0263 (10)
H22	−0.1787	0.6599	0.9536	0.032*
C23	0.0208 (9)	0.8438 (6)	0.9075 (4)	0.0271 (11)
C24	0.2068 (10)	0.8800 (6)	0.8511 (4)	0.0342 (12)
H24	0.2626	0.9810	0.8421	0.041*
C25	0.3088 (10)	0.7656 (6)	0.8085 (4)	0.0314 (12)
H25	0.4329	0.7919	0.7710	0.038*
C26	−0.0864 (9)	0.9648 (6)	0.9575 (4)	0.0299 (11)
H26A	−0.2360	0.9217	0.9801	0.036*
H26B	−0.1250	1.0436	0.9123	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0231 (4)	0.0201 (4)	0.0206 (4)	0.0076 (2)	0.0075 (2)	−0.0045 (2)
Br1	0.0289 (4)	0.0354 (4)	0.0255 (4)	0.0067 (2)	0.0131 (2)	0.0002 (2)
Br2	0.0291 (4)	0.0265 (4)	0.0297 (4)	0.0075 (2)	0.0059 (2)	0.0044 (2)
N1	0.024 (2)	0.027 (2)	0.026 (2)	0.0081 (16)	0.0064 (16)	−0.0077 (17)
N2	0.026 (2)	0.023 (2)	0.023 (2)	0.0072 (16)	0.0083 (16)	−0.0037 (17)
C11	0.037 (3)	0.041 (3)	0.026 (3)	0.000 (2)	0.007 (2)	−0.004 (2)
C12	0.043 (3)	0.064 (4)	0.024 (3)	0.000 (3)	0.005 (2)	−0.005 (3)
C13	0.036 (3)	0.064 (4)	0.036 (3)	−0.004 (3)	0.006 (2)	−0.013 (3)
C14	0.044 (4)	0.066 (5)	0.040 (4)	−0.024 (3)	0.012 (3)	−0.005 (3)
C15	0.039 (3)	0.042 (3)	0.025 (3)	−0.004 (2)	0.005 (2)	−0.004 (2)
C16	0.049 (4)	0.080 (5)	0.043 (4)	−0.019 (3)	0.012 (3)	−0.022 (4)
C21	0.027 (3)	0.021 (2)	0.031 (3)	0.0043 (19)	0.009 (2)	−0.003 (2)
C22	0.025 (2)	0.033 (3)	0.024 (2)	0.0097 (19)	0.0087 (18)	−0.002 (2)
C23	0.031 (3)	0.028 (3)	0.025 (2)	0.012 (2)	0.007 (2)	−0.002 (2)
C24	0.039 (3)	0.022 (3)	0.045 (3)	0.004 (2)	0.019 (2)	−0.003 (2)
C25	0.038 (3)	0.024 (3)	0.036 (3)	0.005 (2)	0.020 (2)	−0.005 (2)
C26	0.033 (3)	0.030 (3)	0.031 (3)	0.014 (2)	0.010 (2)	−0.004 (2)

Geometric parameters (Å, º)

Zn1—N2	2.040 (4)	C15—H15	0.9300
Zn1—N1	2.045 (4)	C16—C16^i	1.467 (13)
Zn1—Br1	2.3634 (7)	C16—H16A	0.9700
Zn1—Br2	2.3778 (7)	C16—H16B	0.9700
N1—C15	1.324 (7)	C21—C22	1.380 (7)
N1—C11	1.341 (7)	C21—H21	0.9300
N2—C21	1.320 (7)	C22—C23	1.392 (7)
N2—C25	1.346 (7)	C22—H22	0.9300
C11—C12	1.362 (9)	C23—C24	1.391 (8)
C11—H11	0.9300	C23—C26	1.494 (7)
C12—C13	1.371 (10)	C24—C25	1.382 (8)
C12—H12	0.9300	C24—H24	0.9300
C13—C14	1.377 (9)	C25—H25	0.9300
C13—C16	1.516 (8)	C26—C26^ii	1.532 (11)
C14—C15	1.401 (8)	C26—H26A	0.9700
C14—H14	0.9300	C26—H26B	0.9700
N2—Zn1—N1	109.84 (17)	C16^i—C16—C13	116.2 (8)
N2—Zn1—Br1	106.40 (12)	C16^i—C16—H16A	108.2
N1—Zn1—Br1	107.15 (12)	C13—C16—H16A	108.2
N2—Zn1—Br2	105.00 (12)	C16^i—C16—H16B	108.2
N1—Zn1—Br2	105.11 (12)	C13—C16—H16B	108.2
Br1—Zn1—Br2	122.99 (3)	H16A—C16—H16B	107.4
C15—N1—C11	117.2 (5)	N2—C21—C22	123.5 (5)
C15—N1—Zn1	121.0 (4)	N2—C21—H21	118.3
C11—N1—Zn1	121.8 (4)	C22—C21—H21	118.3
C21—N2—C25	117.7 (4)	C21—C22—C23	119.7 (5)
C21—N2—Zn1	121.4 (3)	C21—C22—H22	120.1
C25—N2—Zn1	120.9 (3)	C23—C22—H22	120.1
N1—C11—C12	123.8 (5)	C24—C23—C22	116.7 (5)
N1—C11—H11	118.1	C24—C23—C26	121.1 (5)
C12—C11—H11	118.1	C22—C23—C26	122.2 (5)
C11—C12—C13	119.3 (6)	C25—C24—C23	119.9 (5)
C11—C12—H12	120.3	C25—C24—H24	120.0
C13—C12—H12	120.3	C23—C24—H24	120.0
C12—C13—C14	118.1 (6)	N2—C25—C24	122.5 (5)
C12—C13—C16	117.6 (6)	N2—C25—H25	118.7
C14—C13—C16	124.3 (6)	C24—C25—H25	118.7
C13—C14—C15	119.1 (6)	C23—C26—C26^ii	111.9 (5)
C13—C14—H14	120.4	C23—C26—H26A	109.2
C15—C14—H14	120.4	C26^ii—C26—H26A	109.2
N1—C15—C14	122.4 (5)	C23—C26—H26B	109.2
N1—C15—H15	118.8	C26^ii—C26—H26B	109.2
C14—C15—H15	118.8	H26A—C26—H26B	107.9
N2—Zn1—N1—C15	−74.3 (5)	C16—C13—C14—C15	−177.3 (7)
Br1—Zn1—N1—C15	170.5 (4)	C11—N1—C15—C14	2.4 (9)
Br2—Zn1—N1—C15	38.2 (4)	Zn1—N1—C15—C14	−179.8 (5)
N2—Zn1—N1—C11	103.4 (4)	C13—C14—C15—N1	−2.1 (11)
Br1—Zn1—N1—C11	−11.8 (4)	C12—C13—C16—C16^i	−176.4 (10)
Br2—Zn1—N1—C11	−144.1 (4)	C14—C13—C16—C16^i	2.0 (15)
N1—Zn1—N2—C21	57.0 (4)	C25—N2—C21—C22	−0.6 (8)
Br1—Zn1—N2—C21	172.7 (4)	Zn1—N2—C21—C22	−179.9 (4)
Br2—Zn1—N2—C21	−55.5 (4)	N2—C21—C22—C23	0.1 (8)
N1—Zn1—N2—C25	−122.3 (4)	C21—C22—C23—C24	0.5 (8)
Br1—Zn1—N2—C25	−6.6 (4)	C21—C22—C23—C26	−177.6 (5)
Br2—Zn1—N2—C25	125.2 (4)	C22—C23—C24—C25	−0.5 (8)
C15—N1—C11—C12	−1.9 (9)	C26—C23—C24—C25	177.7 (5)
Zn1—N1—C11—C12	−179.7 (5)	C21—N2—C25—C24	0.6 (8)
N1—C11—C12—C13	1.1 (11)	Zn1—N2—C25—C24	179.9 (4)
C11—C12—C13—C14	−0.7 (11)	C23—C24—C25—N2	−0.1 (9)
C11—C12—C13—C16	177.9 (7)	C24—C23—C26—C26^ii	−72.4 (8)
C12—C13—C14—C15	1.2 (11)	C22—C23—C26—C26^ii	105.6 (7)

Symmetry codes: (i) −x−1, −y, −z+1; (ii) −x, −y+2, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C25—H25···Br1	0.93	2.96	3.581 (6)	126
C11—H11···Br1	0.93	3.03	3.641 (6)	125
C11—H11···Br1^iii	0.93	2.98	3.628 (6)	128
C12—H12···Br1^iii	0.93	3.05	3.650 (6)	124

Symmetry code: (iii) −x+1, −y+1, −z+1.