catena-Poly[[(2,2′-diquinol­yl)zinc(II)]-μ-terephthalato]

The title complex, [Zn(C₁₈H₁₂N₂)(C₈H₄O₄)]_n, consists of a one-dimensional zigzag [Zn(tpa)(quin)]_n chain (tpa = terephthalate and quin = 2,2′-diquinol­yl) with a pitch of 17.907 (2) Å. The tpa ligands bridge two Zn atoms in alternately bis­(bidentate) and bis­(monodentate) coordination modes. Each Zn atom is coordinated by two N atoms from a chelating quin, two O atoms from one bis­(bidentate) tpa and one O atom from one bis­(monodentate) tpa. The five-coordinate Zn geometry can be best described as distorted trigonal–bipyramidal.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.010 Å
• R factor = 0.074
• wR factor = 0.177
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O3

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.52 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Zn1
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   8 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
   4 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

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Computing details

Data collection: TEXRAY (Molecular Structure Corporation, 1999); cell refinement: TEXRAY; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXL97.

catena-Poly[[(2,2'-diquinolyl)zinc(II)]-µ-terephthalato]

Crystal data

[Zn(C18H12N2)(C8H4O4)]	Z = 2
Mr = 485.78	F(000) = 496
Triclinic, P1	Dx = 1.519 Mg m^−3
Hall symbol: -P1	Mo Kα radiation, λ = 0.71069 Å
a = 9.4805 (9) Å	Cell parameters from 3635 reflections
b = 10.0292 (12) Å	θ = 12–18°
c = 13.2442 (6) Å	µ = 1.19 mm^−1
α = 69.979 (3)°	T = 298 K
β = 69.134 (6)°	Block, colourless
γ = 68.493 (2)°	0.15 × 0.15 × 0.05 mm
V = 1061.78 (17) Å^3

Data collection

Rigaku Weissenberg IP diffractometer	4732 independent reflections
Radiation source: rotor target	3092 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.068
ω scans	θmax = 27.5°, θmin = 1.7°
Absorption correction: multi-scan (TEXRAY; Molecular Structure Corporation, 1999)	h = −11→12
Tmin = 0.79, Tmax = 0.98	k = 0→13
9225 measured reflections	l = −16→17

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)] = 0.074	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.177	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0539P)^2 + 2.7152P] where P = (Fo^2 + 2Fc^2)/3
4732 reflections	(Δ/σ)max < 0.001
298 parameters	Δρmax = 0.48 e Å^−3
0 restraints	Δρmin = −0.53 e Å^−3

Special details

Experimental. IR (KBr, ν, cm^-1): 3432 (s), 2928 (w), 1657 (m), 1618 (m), 1508 (s), 1405 (m), 1383 (s), 832 (m), 784 (m).

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	0.89370 (7)	0.05706 (7)	0.24557 (5)	0.0375 (2)
O1	0.7919 (5)	0.2119 (5)	0.1368 (3)	0.0514 (11)
O2	0.5738 (5)	0.2671 (6)	0.2688 (3)	0.0673 (14)
O3	1.1165 (6)	0.1607 (7)	0.1793 (4)	0.0823 (17)
O4	1.1051 (5)	−0.0393 (6)	0.1545 (4)	0.0722 (15)
N1	0.7969 (5)	−0.1231 (5)	0.3118 (3)	0.0363 (10)
N2	0.8194 (5)	0.0559 (5)	0.4143 (4)	0.0398 (11)
C1	0.6482 (6)	0.2839 (6)	0.1718 (4)	0.0362 (12)
C2	0.5727 (6)	0.3975 (5)	0.0818 (4)	0.0319 (11)
C3	0.7995 (6)	−0.2169 (6)	0.2556 (5)	0.0398 (13)
C4	0.6590 (6)	0.4239 (6)	−0.0294 (4)	0.0397 (13)
H4	0.7674	0.3727	−0.0498	0.048*
C5	0.4135 (6)	0.4752 (6)	0.1100 (4)	0.0385 (12)
H5	0.3544	0.4582	0.1857	0.046*
C6	0.7341 (6)	−0.0393 (6)	0.4769 (4)	0.0407 (13)
C7	1.3457 (6)	0.0244 (7)	0.0661 (5)	0.0425 (13)
C8	1.4345 (7)	0.1173 (8)	0.0486 (6)	0.0578 (17)
H8	1.3899	0.1987	0.0821	0.069*
C9	0.8341 (7)	0.1497 (6)	0.4641 (5)	0.0453 (14)
C10	0.6536 (7)	−0.0439 (8)	0.5906 (5)	0.0527 (16)
H10	0.5927	−0.1116	0.6321	0.063*
C11	0.7260 (6)	−0.1417 (7)	0.4207 (5)	0.0433 (14)
C12	0.6491 (7)	−0.2531 (7)	0.4810 (5)	0.0543 (16)
H12	0.6002	−0.2648	0.5586	0.065*
C13	1.1792 (7)	0.0512 (9)	0.1377 (5)	0.0568 (18)
C14	1.4135 (7)	−0.0927 (8)	0.0168 (6)	0.0564 (17)
H14	1.3542	−0.1575	0.0281	0.068*
C15	0.7209 (7)	−0.3308 (7)	0.3112 (5)	0.0500 (15)
C16	0.9299 (8)	0.2452 (8)	0.4005 (6)	0.0565 (16)
H16	0.9811	0.2470	0.3242	0.068*
C17	0.8840 (7)	−0.2047 (7)	0.1420 (5)	0.0480 (14)
H17	0.9354	−0.1290	0.1039	0.058*
C18	0.7770 (10)	0.2471 (9)	0.6253 (6)	0.069 (2)
H18	0.7241	0.2509	0.7006	0.083*
C19	0.6467 (8)	−0.3436 (7)	0.4252 (6)	0.0570 (17)
H19	0.5931	−0.4175	0.4647	0.068*
C20	0.6647 (8)	0.0498 (8)	0.6394 (5)	0.0624 (19)
H20	0.6100	0.0485	0.7152	0.075*
C21	0.7560 (8)	0.1480 (7)	0.5789 (5)	0.0552 (17)
C22	0.8918 (8)	−0.3012 (8)	0.0872 (6)	0.0565 (17)
H22	0.9526	−0.2949	0.0121	0.068*
C23	0.7262 (9)	−0.4245 (8)	0.2494 (6)	0.0640 (19)
H23	0.6707	−0.4974	0.2839	0.077*
C24	0.8108 (10)	−0.4099 (9)	0.1407 (7)	0.072 (2)
H24	0.8152	−0.4741	0.1003	0.086*
C25	0.9485 (10)	0.3362 (9)	0.4505 (8)	0.074 (2)
H25	1.0138	0.4000	0.4088	0.089*
C26	0.8706 (12)	0.3341 (9)	0.5629 (8)	0.081 (2)
H26	0.8851	0.3969	0.5960	0.097*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0318 (3)	0.0397 (4)	0.0346 (3)	−0.0095 (2)	−0.0089 (2)	−0.0016 (2)
O1	0.039 (2)	0.058 (3)	0.041 (2)	−0.0059 (19)	−0.0130 (18)	0.0020 (19)
O2	0.051 (3)	0.084 (4)	0.032 (2)	−0.003 (2)	−0.0054 (19)	0.005 (2)
O3	0.044 (3)	0.124 (5)	0.072 (3)	0.002 (3)	−0.007 (2)	−0.052 (3)
O4	0.033 (2)	0.083 (4)	0.076 (3)	−0.022 (2)	−0.004 (2)	0.005 (3)
N1	0.032 (2)	0.040 (3)	0.031 (2)	−0.0081 (19)	−0.0081 (18)	−0.0050 (19)
N2	0.040 (2)	0.038 (3)	0.036 (2)	−0.004 (2)	−0.013 (2)	−0.0059 (19)
C1	0.036 (3)	0.037 (3)	0.037 (3)	−0.016 (2)	−0.014 (2)	0.000 (2)
C2	0.038 (3)	0.029 (3)	0.032 (3)	−0.011 (2)	−0.012 (2)	−0.006 (2)
C3	0.034 (3)	0.037 (3)	0.042 (3)	−0.011 (2)	−0.008 (2)	−0.004 (2)
C4	0.031 (3)	0.044 (3)	0.035 (3)	−0.004 (2)	−0.006 (2)	−0.007 (2)
C5	0.034 (3)	0.042 (3)	0.029 (3)	−0.006 (2)	−0.003 (2)	−0.009 (2)
C6	0.036 (3)	0.040 (3)	0.036 (3)	0.000 (2)	−0.015 (2)	−0.002 (2)
C7	0.030 (3)	0.054 (4)	0.044 (3)	−0.014 (2)	−0.009 (2)	−0.011 (3)
C8	0.045 (3)	0.057 (4)	0.075 (5)	−0.016 (3)	0.000 (3)	−0.034 (4)
C9	0.041 (3)	0.040 (3)	0.053 (3)	0.002 (2)	−0.023 (3)	−0.013 (3)
C10	0.050 (4)	0.060 (4)	0.035 (3)	−0.010 (3)	−0.009 (3)	−0.006 (3)
C11	0.033 (3)	0.048 (3)	0.040 (3)	−0.009 (2)	−0.011 (2)	−0.001 (2)
C12	0.049 (3)	0.060 (4)	0.040 (3)	−0.023 (3)	0.000 (3)	0.001 (3)
C13	0.031 (3)	0.082 (5)	0.045 (4)	−0.015 (3)	−0.012 (3)	0.000 (3)
C14	0.047 (3)	0.058 (4)	0.075 (5)	−0.030 (3)	−0.005 (3)	−0.024 (3)
C15	0.047 (3)	0.049 (4)	0.051 (4)	−0.019 (3)	−0.012 (3)	−0.003 (3)
C16	0.056 (4)	0.055 (4)	0.061 (4)	−0.008 (3)	−0.019 (3)	−0.023 (3)
C17	0.052 (3)	0.048 (4)	0.046 (3)	−0.023 (3)	−0.012 (3)	−0.005 (3)
C18	0.087 (5)	0.063 (5)	0.060 (4)	0.004 (4)	−0.037 (4)	−0.026 (4)
C19	0.054 (4)	0.051 (4)	0.060 (4)	−0.026 (3)	−0.009 (3)	0.000 (3)
C20	0.065 (4)	0.071 (5)	0.035 (3)	−0.005 (4)	−0.011 (3)	−0.012 (3)
C21	0.058 (4)	0.052 (4)	0.047 (4)	0.010 (3)	−0.027 (3)	−0.015 (3)
C22	0.062 (4)	0.064 (4)	0.047 (4)	−0.021 (3)	−0.017 (3)	−0.012 (3)
C23	0.074 (5)	0.049 (4)	0.076 (5)	−0.031 (4)	−0.018 (4)	−0.011 (3)
C24	0.092 (6)	0.069 (5)	0.074 (5)	−0.033 (4)	−0.028 (4)	−0.022 (4)
C25	0.078 (5)	0.063 (5)	0.096 (6)	−0.016 (4)	−0.030 (5)	−0.031 (4)
C26	0.113 (7)	0.055 (5)	0.093 (6)	−0.007 (5)	−0.055 (6)	−0.029 (4)

Geometric parameters (Å, º)

Zn1—O1	1.943 (4)	C9—C16	1.411 (9)
Zn1—O4	2.015 (5)	C9—C21	1.431 (9)
Zn1—N2	2.088 (5)	C10—C20	1.361 (10)
Zn1—N1	2.105 (4)	C10—H10	0.9500
Zn1—O3	2.445 (6)	C11—C12	1.411 (8)
Zn1—C13	2.560 (6)	C12—C19	1.363 (9)
O1—C1	1.285 (6)	C12—H12	0.9500
O2—C1	1.213 (6)	C14—C8^ii	1.373 (9)
O3—C13	1.251 (9)	C14—H14	0.9500
O4—C13	1.259 (8)	C15—C19	1.403 (9)
N1—C11	1.336 (7)	C15—C23	1.421 (9)
N1—C3	1.375 (7)	C16—C25	1.385 (10)
N2—C6	1.341 (7)	C16—H16	0.9500
N2—C9	1.388 (7)	C17—C22	1.363 (9)
C1—C2	1.519 (7)	C17—H17	0.9500
C2—C4	1.395 (7)	C18—C26	1.336 (12)
C2—C5	1.400 (7)	C18—C21	1.433 (10)
C3—C17	1.416 (8)	C18—H18	0.9500
C3—C15	1.435 (8)	C19—H19	0.9500
C4—C5^i	1.381 (7)	C20—C21	1.397 (10)
C4—H4	0.9500	C20—H20	0.9500
C5—C4^i	1.381 (7)	C22—C24	1.406 (10)
C5—H5	0.9500	C22—H22	0.9500
C6—C10	1.418 (8)	C23—C24	1.363 (10)
C6—C11	1.495 (9)	C23—H23	0.9500
C7—C14	1.375 (9)	C24—H24	0.9500
C7—C8	1.386 (8)	C25—C26	1.404 (12)
C7—C13	1.504 (8)	C25—H25	0.9500
C8—C14^ii	1.373 (9)	C26—H26	0.9500
C8—H8	0.9500
O1—Zn1—O4	104.69 (18)	C6—C10—H10	120.4
O1—Zn1—N2	122.28 (18)	N1—C11—C12	122.3 (6)
O4—Zn1—N2	129.77 (19)	N1—C11—C6	116.6 (5)
O1—Zn1—N1	112.12 (17)	C12—C11—C6	121.1 (5)
O4—Zn1—N1	99.19 (19)	C19—C12—C11	118.3 (6)
N2—Zn1—N1	80.03 (18)	C19—C12—H12	120.8
O1—Zn1—O3	91.02 (18)	C11—C12—H12	120.8
O4—Zn1—O3	57.7 (2)	O3—C13—O4	121.1 (6)
N2—Zn1—O3	101.76 (18)	O3—C13—C7	120.6 (6)
N1—Zn1—O3	151.73 (18)	O4—C13—C7	118.2 (7)
O1—Zn1—C13	98.20 (18)	O3—C13—Zn1	70.4 (4)
O4—Zn1—C13	28.9 (2)	O4—C13—Zn1	50.7 (3)
N2—Zn1—C13	119.4 (2)	C7—C13—Zn1	168.7 (6)
N1—Zn1—C13	126.8 (2)	C8^ii—C14—C7	121.0 (6)
O3—Zn1—C13	28.8 (2)	C8^ii—C14—H14	119.5
C1—O1—Zn1	117.9 (3)	C7—C14—H14	119.5
C13—O3—Zn1	80.7 (4)	C19—C15—C23	124.5 (6)
C13—O4—Zn1	100.3 (5)	C19—C15—C3	116.7 (6)
C11—N1—C3	119.7 (5)	C23—C15—C3	118.8 (6)
C11—N1—Zn1	112.9 (4)	C25—C16—C9	119.3 (7)
C3—N1—Zn1	127.3 (3)	C25—C16—H16	120.3
C6—N2—C9	118.6 (5)	C9—C16—H16	120.3
C6—N2—Zn1	113.1 (4)	C22—C17—C3	120.2 (6)
C9—N2—Zn1	128.0 (4)	C22—C17—H17	119.9
O2—C1—O1	124.5 (5)	C3—C17—H17	119.9
O2—C1—C2	120.2 (5)	C26—C18—C21	120.1 (7)
O1—C1—C2	115.3 (5)	C26—C18—H18	119.9
C4—C2—C5	119.1 (5)	C21—C18—H18	119.9
C4—C2—C1	120.9 (5)	C12—C19—C15	122.0 (6)
C5—C2—C1	120.0 (5)	C12—C19—H19	119.0
N1—C3—C17	120.1 (5)	C15—C19—H19	119.0
N1—C3—C15	120.9 (5)	C10—C20—C21	120.5 (6)
C17—C3—C15	119.0 (6)	C10—C20—H20	119.8
C5^i—C4—C2	119.8 (5)	C21—C20—H20	119.8
C5^i—C4—H4	120.1	C20—C21—C9	118.4 (6)
C2—C4—H4	120.1	C20—C21—C18	123.7 (7)
C4^i—C5—C2	121.1 (5)	C9—C21—C18	117.8 (7)
C4^i—C5—H5	119.4	C17—C22—C24	120.8 (7)
C2—C5—H5	119.4	C17—C22—H22	119.6
N2—C6—C10	122.6 (6)	C24—C22—H22	119.6
N2—C6—C11	116.7 (5)	C24—C23—C15	120.0 (6)
C10—C6—C11	120.7 (5)	C24—C23—H23	120.0
C14—C7—C8	118.5 (5)	C15—C23—H23	120.0
C14—C7—C13	120.9 (6)	C23—C24—C22	121.0 (7)
C8—C7—C13	120.5 (6)	C23—C24—H24	119.5
C14^ii—C8—C7	120.5 (6)	C22—C24—H24	119.5
C14^ii—C8—H8	119.8	C16—C25—C26	119.8 (8)
C7—C8—H8	119.8	C16—C25—H25	120.1
N2—C9—C16	119.0 (6)	C26—C25—H25	120.1
N2—C9—C21	120.7 (6)	C18—C26—C25	122.6 (8)
C16—C9—C21	120.3 (6)	C18—C26—H26	118.7
C20—C10—C6	119.2 (6)	C25—C26—H26	118.7
C20—C10—H10	120.4

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+3, −y, −z.