Poly­[[(1,10-phenanthroline)­lead(II)]-μ₅-1,3-benzene­di­carboxyl­ato]

The Pb atom in the polymeric title compound, [Pb(C₈H₄O₄)(C₁₂H₈N₂)]_n, is chelated by the carboxyl­ate arms of two isophthalate dianions and bridged by one carboxyl­ate O atom. The bridging mode of the dianion gives rise to the formation of a ladder chain.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.028
• wR factor = 0.059
• Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.67 Ratio
PLAT411_ALERT_2_C Short Inter H...H Contact  H15    ..  H15     ..       2.13 Ang.
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

   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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Poly[[(1,10-phenanthroline)lead(II)]-µ₅-1,3-benzenedicarboxylato]

Crystal data

[Pb(C8H4O4)(C12H8N2)]	Z = 2
Mr = 551.51	F(000) = 520
Triclinic, P1	Dx = 2.125 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.5493 (8) Å	Cell parameters from 3925 reflections
b = 9.786 (1) Å	θ = 2.3–26.7°
c = 13.148 (1) Å	µ = 9.82 mm^−1
α = 69.753 (1)°	T = 295 K
β = 80.542 (1)°	Needle, colorless
γ = 71.340 (1)°	0.20 × 0.07 × 0.04 mm
V = 861.8 (2) Å^3

Data collection

Bruker APEX area-detector diffractometer	3893 independent reflections
Radiation source: fine-focus sealed tube	3451 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
φ and ω scans	θmax = 27.5°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −9→9
Tmin = 0.317, Tmax = 0.672	k = −12→12
9956 measured reflections	l = −17→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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.059	H-atom parameters constrained
S = 0.96	w = 1/[σ^2(Fo^2) + (0.0221P)^2] where P = (Fo^2 + 2Fc^2)/3
3893 reflections	(Δ/σ)max = 0.001
244 parameters	Δρmax = 0.90 e Å^−3
0 restraints	Δρmin = −0.82 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pb1	0.86322 (2)	0.10532 (2)	0.34734 (1)	0.03391 (7)
O1	0.6325 (4)	0.3924 (4)	0.2951 (3)	0.0464 (8)
O2	0.8649 (4)	0.3125 (3)	0.4029 (3)	0.0405 (7)
O3	0.1768 (5)	0.9947 (3)	0.4192 (3)	0.0426 (8)
O4	0.1398 (5)	0.8829 (4)	0.3071 (3)	0.056 (1)
N1	1.0689 (5)	0.2409 (4)	0.2042 (3)	0.0364 (8)
N2	0.8216 (5)	0.1387 (4)	0.1402 (3)	0.043 (1)
C1	1.1888 (7)	0.2907 (6)	0.2344 (5)	0.050 (1)
C2	1.3110 (8)	0.3628 (7)	0.1608 (6)	0.069 (2)
C3	1.3093 (9)	0.3834 (7)	0.0546 (6)	0.073 (2)
C4	1.1872 (8)	0.3314 (6)	0.0186 (5)	0.056 (1)
C5	1.179 (1)	0.3475 (8)	−0.0923 (5)	0.079 (2)
C6	1.060 (1)	0.2971 (8)	−0.1231 (5)	0.081 (2)
C7	0.9342 (8)	0.2266 (6)	−0.0462 (4)	0.059 (2)
C8	0.8083 (11)	0.1723 (8)	−0.0770 (6)	0.076 (2)
C9	0.6961 (10)	0.1034 (8)	−0.0001 (6)	0.078 (2)
C10	0.7055 (8)	0.0876 (7)	0.1093 (5)	0.064 (2)
C11	0.9368 (7)	0.2072 (5)	0.0635 (4)	0.042 (1)
C12	1.0663 (6)	0.2613 (5)	0.0979 (4)	0.042 (1)
C13	0.7223 (6)	0.4116 (5)	0.3577 (3)	0.0315 (9)
C14	0.6634 (6)	0.5598 (5)	0.3802 (3)	0.0303 (9)
C15	0.7887 (6)	0.5989 (5)	0.4242 (4)	0.042 (1)
C16	0.7377 (7)	0.7313 (6)	0.4500 (4)	0.049 (1)
C17	0.5580 (7)	0.8265 (5)	0.4335 (4)	0.044 (1)
C18	0.4316 (6)	0.7911 (5)	0.3884 (3)	0.0328 (9)
C19	0.4856 (6)	0.6585 (5)	0.3611 (3)	0.0316 (9)
C20	0.2362 (6)	0.8950 (5)	0.3704 (4)	0.038 (1)
H1	1.1915	0.2770	0.3078	0.060*
H2	1.3933	0.3964	0.1850	0.083*
H3	1.3898	0.4324	0.0050	0.087*
H5	1.2586	0.3943	−0.1444	0.095*
H6	1.0581	0.3081	−0.1962	0.097*
H8	0.8021	0.1837	−0.1497	0.091*
H9	0.6121	0.0662	−0.0194	0.094*
H10	0.6271	0.0394	0.1615	0.077*
H15	0.9094	0.5341	0.4362	0.051*
H16	0.8234	0.7566	0.4784	0.059*
H17	0.5215	0.9149	0.4528	0.053*
H19	0.4015	0.6355	0.3297	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0397 (1)	0.0263 (1)	0.0313 (1)	−0.0009 (1)	−0.0017 (1)	−0.0116 (1)
O1	0.051 (2)	0.037 (2)	0.056 (2)	0.002 (2)	−0.021 (2)	−0.026 (2)
O2	0.037 (2)	0.033 (2)	0.045 (2)	0.007 (1)	−0.013 (1)	−0.017 (2)
O3	0.057 (2)	0.029 (2)	0.035 (2)	0.006 (1)	−0.004 (2)	−0.017 (1)
O4	0.051 (2)	0.058 (2)	0.055 (2)	0.018 (2)	−0.021 (2)	−0.037 (2)
N1	0.038 (2)	0.037 (2)	0.032 (2)	−0.004 (2)	−0.004 (2)	−0.012 (2)
N2	0.042 (2)	0.042 (2)	0.046 (3)	−0.004 (2)	−0.009 (2)	−0.020 (2)
C1	0.042 (3)	0.049 (3)	0.057 (3)	−0.005 (2)	−0.008 (2)	−0.021 (3)
C2	0.047 (3)	0.053 (4)	0.106 (6)	−0.018 (3)	−0.006 (3)	−0.021 (4)
C3	0.060 (4)	0.055 (4)	0.090 (6)	−0.021 (3)	0.009 (4)	−0.010 (4)
C4	0.054 (3)	0.044 (3)	0.046 (3)	0.003 (2)	0.009 (3)	−0.006 (2)
C5	0.094 (5)	0.066 (4)	0.043 (4)	−0.006 (4)	0.021 (4)	−0.003 (3)
C6	0.096 (5)	0.079 (5)	0.030 (3)	0.017 (4)	0.001 (3)	−0.013 (3)
C7	0.072 (4)	0.052 (3)	0.035 (3)	0.012 (3)	−0.012 (3)	−0.016 (3)
C8	0.097 (5)	0.072 (4)	0.054 (4)	0.014 (4)	−0.030 (4)	−0.038 (4)
C9	0.079 (5)	0.087 (5)	0.085 (5)	−0.007 (4)	−0.031 (4)	−0.049 (4)
C10	0.058 (3)	0.068 (4)	0.074 (4)	−0.013 (3)	−0.012 (3)	−0.035 (3)
C11	0.050 (3)	0.038 (3)	0.028 (3)	0.008 (2)	−0.006 (2)	−0.014 (2)
C12	0.042 (3)	0.032 (2)	0.041 (3)	0.004 (2)	−0.001 (2)	−0.011 (2)
C13	0.032 (2)	0.029 (2)	0.029 (2)	−0.003 (2)	0.000 (2)	−0.010 (2)
C14	0.035 (2)	0.027 (2)	0.025 (2)	0.000 (2)	−0.007 (2)	−0.009 (2)
C15	0.034 (2)	0.041 (3)	0.050 (3)	0.003 (2)	−0.011 (2)	−0.021 (2)
C16	0.049 (3)	0.050 (3)	0.060 (4)	−0.015 (2)	−0.015 (3)	−0.025 (3)
C17	0.055 (3)	0.036 (2)	0.049 (3)	−0.008 (2)	−0.003 (2)	−0.026 (2)
C18	0.040 (2)	0.025 (2)	0.027 (2)	−0.001 (2)	0.001 (2)	−0.011 (2)
C19	0.035 (2)	0.029 (2)	0.029 (2)	−0.002 (2)	−0.007 (2)	−0.012 (2)
C20	0.046 (3)	0.030 (2)	0.029 (2)	0.003 (2)	−0.002 (2)	−0.012 (2)

Geometric parameters (Å, º)

Pb1—O1	2.706 (3)	C8—C9	1.34 (1)
Pb1—O2	2.385 (3)	C9—C10	1.404 (9)
Pb1—O3^i	2.461 (3)	C11—C12	1.443 (7)
Pb1—O3^ii	2.877 (3)	C13—C14	1.494 (6)
Pb1—O4^i	2.627 (3)	C14—C19	1.382 (6)
Pb1—N1	2.519 (4)	C14—C15	1.393 (6)
Pb1—N2	2.688 (4)	C15—C16	1.373 (6)
O1—C13	1.242 (5)	C16—C17	1.379 (7)
O2—C13	1.263 (5)	C17—C18	1.387 (6)
O3—C20	1.274 (5)	C18—C19	1.384 (6)
O4—C20	1.248 (6)	C18—C20	1.501 (6)
N1—C1	1.322 (6)	C1—H1	0.93
N1—C12	1.345 (6)	C2—H2	0.93
N2—C10	1.312 (6)	C3—H3	0.93
N2—C11	1.356 (6)	C5—H5	0.93
C1—C2	1.392 (8)	C6—H6	0.93
C2—C3	1.341 (9)	C8—H8	0.93
C3—C4	1.394 (8)	C9—H9	0.93
C4—C12	1.409 (7)	C10—H10	0.93
C4—C5	1.421 (9)	C15—H15	0.93
C5—C6	1.327 (10)	C16—H16	0.93
C6—C7	1.420 (9)	C17—H17	0.93
C7—C11	1.391 (7)	C19—H19	0.93
C7—C8	1.396 (9)
O1—Pb1—O2	50.9 (1)	N2—C11—C12	118.4 (4)
O1—Pb1—O3^i	131.9 (1)	C7—C11—C12	119.3 (5)
O1—Pb1—O3^ii	102.5 (1)	N1—C12—C4	122.6 (5)
O1—Pb1—O4^i	153.8 (1)	N1—C12—C11	118.9 (4)
O1—Pb1—N1	79.9 (1)	C4—C12—C11	118.5 (5)
O1—Pb1—N2	82.4 (1)	O1—C13—O2	123.5 (4)
O2—Pb1—O3^i	82.8 (1)	O1—C13—C14	119.3 (4)
O2—Pb1—O3^ii	73.7 (1)	O2—C13—C14	117.3 (4)
O2—Pb1—O4^i	130.9 (1)	C19—C14—C15	118.7 (4)
O2—Pb1—N1	75.1 (1)	C19—C14—C13	121.8 (4)
O2—Pb1—N2	122.1 (1)	C15—C14—C13	119.4 (4)
O3^i—Pb1—O3^ii	71.2 (1)	C16—C15—C14	121.3 (4)
O3^i—Pb1—O4^i	51.4 (1)	C15—C16—C17	119.4 (4)
O3^i—Pb1—N1	75.3 (1)	C16—C17—C18	120.4 (4)
O3^i—Pb1—N2	119.9 (1)	C19—C18—C17	119.7 (4)
O3^ii—Pb1—O4^i	102.4 (1)	C19—C18—C20	120.0 (4)
O3^ii—Pb1—N1	136.3 (1)	C17—C18—C20	120.3 (4)
O3^ii—Pb1—N2	160.1 (1)	C14—C19—C18	120.5 (4)
O4^i—Pb1—N1	76.5 (1)	O4—C20—O3	122.6 (4)
O4^i—Pb1—N2	77.0 (1)	O4—C20—C18	119.3 (4)
N1—Pb1—N2	63.3 (1)	O3—C20—C18	118.2 (4)
C13—O1—Pb1	85.4 (2)	N1—C1—H1	118.7
C13—O2—Pb1	100.0 (3)	C2—C1—H1	118.7
C20—O3—Pb1^iii	96.6 (3)	C3—C2—H2	120.2
C20—O4—Pb1^iii	89.4 (3)	C1—C2—H2	120.2
C1—N1—C12	118.2 (4)	C2—C3—H3	119.9
C1—N1—Pb1	119.0 (3)	C4—C3—H3	119.9
C12—N1—Pb1	122.8 (3)	C6—C5—H5	119.3
C10—N2—C11	118.5 (5)	C4—C5—H5	119.3
C10—N2—Pb1	124.9 (4)	C5—C6—H6	119.5
C11—N2—Pb1	116.6 (3)	C7—C6—H6	119.5
N1—C1—C2	122.6 (6)	C9—C8—H8	120.5
C3—C2—C1	119.6 (6)	C7—C8—H8	120.5
C2—C3—C4	120.1 (6)	C8—C9—H9	119.9
C3—C4—C12	116.9 (6)	C10—C9—H9	119.9
C3—C4—C5	123.4 (6)	N2—C10—H10	119.0
C12—C4—C5	119.7 (6)	C9—C10—H10	119.0
C6—C5—C4	121.4 (6)	C16—C15—H15	119.4
C5—C6—C7	120.9 (6)	C14—C15—H15	119.4
C11—C7—C8	118.1 (6)	C15—C16—H16	120.3
C11—C7—C6	120.2 (6)	C17—C16—H16	120.3
C8—C7—C6	121.7 (6)	C16—C17—H17	119.8
C9—C8—C7	119.0 (6)	C18—C17—H17	119.8
C8—C9—C10	120.1 (6)	C14—C19—H19	119.7
N2—C10—C9	122.0 (6)	C18—C19—H19	119.7
N2—C11—C7	122.3 (5)
O2—Pb1—O1—C13	−3.0 (2)	C11—N2—C10—C9	−0.7 (8)
O3^i—Pb1—O1—C13	−22.2 (3)	Pb1—N2—C10—C9	−177.3 (4)
N1—Pb1—O1—C13	−81.8 (3)	C8—C9—C10—N2	0 (1)
O4^i—Pb1—O1—C13	−107.8 (3)	C10—N2—C11—C7	0.8 (7)
N2—Pb1—O1—C13	−146.0 (3)	Pb1—N2—C11—C7	177.7 (4)
O3^ii—Pb1—O1—C13	53.6 (3)	C10—N2—C11—C12	−179.1 (4)
O3^i—Pb1—O2—C13	168.6 (3)	Pb1—N2—C11—C12	−2.2 (5)
N1—Pb1—O2—C13	92.0 (3)	C8—C7—C11—N2	−0.2 (8)
O4^i—Pb1—O2—C13	148.6 (3)	C6—C7—C11—N2	−179.1 (5)
N2—Pb1—O2—C13	47.7 (3)	C8—C7—C11—C12	179.7 (5)
O1—Pb1—O2—C13	3.0 (2)	C6—C7—C11—C12	0.8 (7)
O3^ii—Pb1—O2—C13	−119.0 (3)	C1—N1—C12—C4	0.8 (7)
O2—Pb1—N1—C1	41.5 (3)	Pb1—N1—C12—C4	−177.2 (3)
O3^i—Pb1—N1—C1	−44.9 (3)	C1—N1—C12—C11	179.8 (4)
O4^i—Pb1—N1—C1	−98.0 (3)	Pb1—N1—C12—C11	1.8 (5)
N2—Pb1—N1—C1	180.0 (4)	C3—C4—C12—N1	−1.5 (7)
O1—Pb1—N1—C1	93.5 (3)	C5—C4—C12—N1	179.1 (5)
O3^ii—Pb1—N1—C1	−4.1 (4)	C3—C4—C12—C11	179.5 (5)
O2—Pb1—N1—C12	−140.5 (3)	C5—C4—C12—C11	0.1 (7)
O3^i—Pb1—N1—C12	133.1 (3)	N2—C11—C12—N1	0.5 (6)
O4^i—Pb1—N1—C12	80.0 (3)	C7—C11—C12—N1	−179.4 (4)
N2—Pb1—N1—C12	−2.0 (3)	N2—C11—C12—C4	179.5 (4)
O1—Pb1—N1—C12	−88.5 (3)	C7—C11—C12—C4	−0.4 (7)
O3^ii—Pb1—N1—C12	173.9 (3)	Pb1—O1—C13—O2	5.2 (4)
O2—Pb1—N2—C10	−132.2 (4)	Pb1—O1—C13—C14	−176.0 (4)
O3^i—Pb1—N2—C10	126.9 (4)	Pb1—O2—C13—O1	−6.0 (5)
N1—Pb1—N2—C10	178.8 (4)	Pb1—O2—C13—C14	175.2 (3)
O4^i—Pb1—N2—C10	97.5 (4)	O1—C13—C14—C19	19.4 (7)
O1—Pb1—N2—C10	−98.7 (4)	O2—C13—C14—C19	−161.7 (4)
O3^ii—Pb1—N2—C10	7.2 (6)	O1—C13—C14—C15	−162.2 (4)
O2—Pb1—N2—C11	51.2 (3)	O2—C13—C14—C15	16.7 (6)
O3^i—Pb1—N2—C11	−49.8 (3)	C19—C14—C15—C16	1.0 (7)
N1—Pb1—N2—C11	2.1 (3)	C13—C14—C15—C16	−177.4 (5)
O4^i—Pb1—N2—C11	−79.1 (3)	C14—C15—C16—C17	0.9 (8)
O1—Pb1—N2—C11	84.6 (3)	C15—C16—C17—C18	−1.8 (8)
O3^ii—Pb1—N2—C11	−169.5 (3)	C16—C17—C18—C19	0.8 (7)
C12—N1—C1—C2	0.0 (7)	C16—C17—C18—C20	−179.9 (5)
Pb1—N1—C1—C2	178.1 (4)	C15—C14—C19—C18	−2.0 (7)
N1—C1—C2—C3	−0.1 (9)	C13—C14—C19—C18	176.4 (4)
C1—C2—C3—C4	−0.7 (9)	C17—C18—C19—C14	1.1 (7)
C2—C3—C4—C12	1.4 (9)	C20—C18—C19—C14	−178.2 (4)
C2—C3—C4—C5	−179.2 (6)	Pb1^iii—O4—C20—O3	−1.6 (5)
C3—C4—C5—C6	−179.6 (6)	Pb1^iii—O4—C20—C18	179.8 (4)
C12—C4—C5—C6	−0.3 (9)	Pb1^iii—O3—C20—O4	1.7 (5)
C4—C5—C6—C7	1 (1)	Pb1^iii—O3—C20—C18	−179.7 (3)
C5—C6—C7—C11	−1.0 (9)	C19—C18—C20—O4	−18.0 (7)
C5—C6—C7—C8	−179.8 (6)	C17—C18—C20—O4	162.7 (5)
C11—C7—C8—C9	−0.4 (9)	C19—C18—C20—O3	163.3 (4)
C6—C7—C8—C9	178.4 (6)	C17—C18—C20—O3	−16.0 (7)
C7—C8—C9—C10	0 (1)

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