Literature DB >> 22259325

catena-Poly[1-[(2-fluoro-benzyl-idene)amino]-quinolinium [plumbate(II)-tri-μ-iodido]].

Abstract

The title complex, {(C(16)H(12)FN(2))[PbI(3)]}(n), consists of 1-[(2-fluoro-benzyl-idene)amino]-quinolinium cations and a polymeric PbI(3) (-) anion formed by face-sharing PbI(6) octa-hedra. These octa-hedra form straight and regular infinite chains along the b axis. In the asymmetric unit, one cation and one anionic [PbI(3)](-) fragment are observed in general positions. Polymeric chains are produced by the glide plane perpendicular to the a axis.

Entities: CellLine Chemical Disease Gene

Year: 2011 PMID： 22259325 PMCID： PMC3254297 DOI： 10.1107/S1600536811051853

Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN： 1600-5368

Related literature

For second-order non-linear optical (NLO) properties, pyroelectricity, ferroelectricity and triboluminescence of inorganic-organic hybrid materials, see: Guloy et al. (2001 ▶); Horiuchi et al. (2010 ▶); Chen et al. (2001 ▶). For related structures, see: Bi et al. (2008 ▶); Zhang et al. (2006 ▶); Duan et al. (2011 ▶); Zhao et al. (2010 ▶).

Experimental

Crystal data

(C16H12FN2)[PbI3] M = 839.17 Orthorhombic, a = 20.888 (4) Å b = 7.9112 (15) Å c = 25.197 (5) Å V = 4163.8 (14) Å3 Z = 8 Mo Kα radiation μ = 12.56 mm−1 T = 296 K 0.04 × 0.02 × 0.01 mm

Data collection

Siemens SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 2002 ▶) T min = 0.747, T max = 0.882 30847 measured reflections 4090 independent reflections 1770 reflections with I > 2σ(I) R int = 0.156

Refinement

R[F 2 > 2σ(F 2)] = 0.047 wR(F 2) = 0.082 S = 0.96 4090 reflections 208 parameters H-atom parameters constrained Δρmax = 0.96 e Å−3 Δρmin = −0.95 e Å−3 Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1996 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811051853/im2337sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811051853/im2337Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

(C₁₆H₁₂FN₂)[PbI₃]	Z = 8
M_r = 839.17	F(000) = 2976
Orthorhombic, Pbca	D_x = 2.677 Mg m⁻³
Hall symbol: -P 2ac 2ab	Mo Kα radiation, λ = 0.71073 Å
a = 20.888 (4) Å	µ = 12.56 mm⁻¹
b = 7.9112 (15) Å	T = 296 K
c = 25.197 (5) Å	Neddle, orange-red
V = 4163.8 (14) Å³	0.04 × 0.02 × 0.01 mm

Siemens SMART CCD area-detector diffractometer	4090 independent reflections
Radiation source: fine-focus sealed tube	1770 reflections with I > 2σ(I)
graphite	R_int = 0.156
phi and ω scans	θ_max = 26.0°, θ_min = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −25→25
T_min = 0.747, T_max = 0.882	k = −9→9
30847 measured reflections	l = −31→31

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.082	H-atom parameters constrained
S = 0.96	w = 1/[σ²(F_o²) + (0.0158P)²] where P = (F_o² + 2F_c²)/3
4090 reflections	(Δ/σ)_max = 0.001
208 parameters	Δρ_max = 0.96 e Å⁻³
0 restraints	Δρ_min = −0.95 e Å⁻³

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.

	x	y	z	U_iso*/U_eq
C12	−0.1124 (8)	0.409 (2)	0.2967 (6)	0.073 (5)
Pb1	0.24868 (3)	0.30676 (6)	0.394853 (19)	0.04686 (15)
I1	0.31600 (4)	0.05236 (13)	0.48094 (3)	0.0538 (3)
I2	0.12891 (4)	0.05643 (12)	0.40030 (4)	0.0583 (3)
I3	0.31533 (4)	0.05436 (13)	0.30998 (3)	0.0596 (3)
F1	−0.1508 (4)	0.4781 (12)	0.2589 (4)	0.111 (4)
N1	0.0224 (5)	0.2690 (14)	0.1530 (4)	0.049 (3)
N2	0.0119 (5)	0.2585 (14)	0.2088 (4)	0.058 (3)
C1	−0.0187 (7)	0.2012 (17)	0.1191 (5)	0.060 (4)
H1	−0.0562	0.1525	0.1318	0.073*
C2	−0.0062 (7)	0.2018 (18)	0.0630 (6)	0.071 (5)
H2	−0.0359	0.1579	0.0392	0.086*
C3	0.0503 (7)	0.2683 (18)	0.0453 (6)	0.064 (4)
H3	0.0597	0.2675	0.0093	0.077*
C4	0.0927 (7)	0.336 (2)	0.0803 (7)	0.070 (5)
C5	0.1517 (7)	0.408 (2)	0.0643 (6)	0.090 (6)
H5	0.1622	0.4115	0.0284	0.108*
C6	0.1922 (7)	0.471 (2)	0.0994 (6)	0.112 (7)
H6	0.2299	0.5216	0.0877	0.134*
C7	0.1793 (7)	0.464 (2)	0.1555 (6)	0.097 (6)
H7	0.2087	0.5072	0.1796	0.117*
C8	0.1249 (7)	0.394 (2)	0.1730 (6)	0.080 (5)
H8	0.1170	0.3871	0.2092	0.096*
C9	0.0800 (7)	0.3326 (18)	0.1367 (6)	0.055 (4)
C10	−0.0397 (6)	0.3288 (15)	0.2223 (5)	0.043 (3)
H10	−0.0665	0.3773	0.1971	0.052*
C11	−0.0565 (7)	0.3323 (17)	0.2785 (5)	0.051 (4)
C13	−0.1289 (7)	0.421 (2)	0.3469 (6)	0.080 (5)
H13	−0.1660	0.4788	0.3563	0.096*
C14	−0.0916 (9)	0.350 (2)	0.3848 (7)	0.096 (6)
H14	−0.1040	0.3526	0.4202	0.115*
C15	−0.0353 (8)	0.274 (2)	0.3700 (6)	0.083 (6)
H15	−0.0097	0.2252	0.3959	0.099*
C16	−0.0158 (7)	0.2680 (18)	0.3182 (6)	0.065 (4)
H16	0.0238	0.2220	0.3093	0.078*

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C12	0.076 (12)	0.102 (14)	0.042 (10)	0.015 (11)	−0.003 (9)	−0.037 (10)
Pb1	0.0469 (3)	0.0437 (3)	0.0499 (3)	−0.0005 (2)	−0.0006 (4)	−0.0024 (3)
I1	0.0494 (6)	0.0675 (6)	0.0444 (5)	−0.0033 (6)	−0.0076 (4)	−0.0005 (5)
I2	0.0422 (5)	0.0616 (6)	0.0710 (6)	−0.0023 (5)	−0.0070 (5)	−0.0082 (6)
I3	0.0676 (6)	0.0681 (6)	0.0432 (5)	−0.0080 (6)	0.0125 (5)	−0.0060 (6)
F1	0.067 (7)	0.161 (10)	0.104 (8)	0.055 (6)	0.000 (6)	−0.021 (7)
N1	0.046 (8)	0.065 (9)	0.035 (8)	0.004 (7)	−0.006 (6)	−0.009 (6)
N2	0.050 (8)	0.080 (9)	0.043 (8)	0.009 (6)	0.010 (6)	−0.005 (6)
C1	0.052 (10)	0.071 (11)	0.059 (11)	0.007 (8)	−0.001 (8)	−0.019 (8)
C2	0.037 (10)	0.117 (15)	0.060 (11)	0.014 (10)	−0.023 (8)	−0.021 (10)
C3	0.044 (10)	0.088 (12)	0.061 (11)	−0.013 (9)	−0.002 (8)	−0.015 (9)
C4	0.039 (10)	0.085 (13)	0.087 (13)	0.008 (9)	0.016 (9)	−0.004 (10)
C5	0.034 (9)	0.190 (19)	0.046 (9)	−0.021 (11)	0.002 (7)	−0.037 (11)
C6	0.059 (11)	0.21 (2)	0.062 (11)	−0.040 (12)	0.019 (10)	−0.037 (13)
C7	0.023 (8)	0.20 (2)	0.066 (11)	−0.017 (11)	0.003 (7)	−0.045 (12)
C8	0.052 (11)	0.124 (16)	0.064 (11)	−0.005 (10)	0.008 (9)	−0.012 (10)
C9	0.043 (10)	0.067 (11)	0.057 (11)	−0.004 (8)	0.013 (8)	−0.013 (9)
C10	0.057 (10)	0.046 (9)	0.027 (8)	0.006 (7)	−0.014 (7)	0.000 (6)
C11	0.044 (9)	0.065 (10)	0.042 (9)	0.001 (8)	0.007 (7)	−0.005 (7)
C13	0.035 (9)	0.134 (15)	0.072 (12)	0.023 (11)	0.016 (8)	−0.017 (12)
C14	0.089 (15)	0.123 (16)	0.077 (15)	0.019 (12)	0.020 (12)	−0.018 (12)
C15	0.071 (14)	0.109 (15)	0.068 (13)	0.014 (11)	−0.011 (10)	0.010 (11)
C16	0.065 (12)	0.095 (13)	0.036 (9)	0.017 (9)	0.005 (9)	−0.004 (9)

C12—C13	1.313 (17)	C3—H3	0.9300
C12—F1	1.359 (16)	C4—C5	1.418 (18)
C12—C11	1.397 (17)	C4—C9	1.446 (18)
Pb1—I3ⁱ	3.1935 (12)	C5—C6	1.323 (17)
Pb1—I2	3.1938 (11)	C5—H5	0.9300
Pb1—I1ⁱ	3.2102 (11)	C6—C7	1.440 (18)
Pb1—I2ⁱ	3.2339 (11)	C6—H6	0.9300
Pb1—I3	3.2402 (11)	C7—C8	1.335 (18)
Pb1—I1	3.2761 (11)	C7—H7	0.9300
I1—Pb1ⁱⁱ	3.2102 (11)	C8—C9	1.399 (18)
I2—Pb1ⁱⁱ	3.2339 (11)	C8—H8	0.9300
I3—Pb1ⁱⁱ	3.1935 (11)	C10—C11	1.457 (16)
N1—C1	1.324 (14)	C10—H10	0.9300
N1—C9	1.366 (15)	C11—C16	1.407 (17)
N1—N2	1.427 (13)	C13—C14	1.355 (19)
N2—C10	1.260 (14)	C13—H13	0.9300
C1—C2	1.437 (17)	C14—C15	1.373 (19)
C1—H1	0.9300	C14—H14	0.9300
C2—C3	1.366 (17)	C15—C16	1.368 (17)
C2—H2	0.9300	C15—H15	0.9300
C3—C4	1.358 (18)	C16—H16	0.9300

C13—C12—F1	119.5 (15)	C3—C4—C9	120.7 (15)
C13—C12—C11	124.6 (16)	C5—C4—C9	116.5 (15)
F1—C12—C11	115.9 (13)	C6—C5—C4	121.3 (15)
I3ⁱ—Pb1—I2	94.65 (3)	C6—C5—H5	119.4
I3ⁱ—Pb1—I1ⁱ	84.55 (3)	C4—C5—H5	119.4
I2—Pb1—I1ⁱ	90.95 (3)	C5—C6—C7	121.4 (15)
I3ⁱ—Pb1—I2ⁱ	89.13 (3)	C5—C6—H6	119.3
I2—Pb1—I2ⁱ	175.06 (4)	C7—C6—H6	119.3
I1ⁱ—Pb1—I2ⁱ	86.24 (3)	C8—C7—C6	120.0 (14)
I3ⁱ—Pb1—I3	96.66 (3)	C8—C7—H7	120.0
I2—Pb1—I3	89.01 (3)	C6—C7—H7	120.0
I1ⁱ—Pb1—I3	178.79 (3)	C7—C8—C9	120.0 (14)
I2ⁱ—Pb1—I3	93.71 (3)	C7—C8—H8	120.0
I3ⁱ—Pb1—I1	179.26 (3)	C9—C8—H8	120.0
I2—Pb1—I1	85.80 (3)	N1—C9—C8	121.5 (14)
I1ⁱ—Pb1—I1	96.03 (3)	N1—C9—C4	117.6 (14)
I2ⁱ—Pb1—I1	90.45 (3)	C8—C9—C4	120.8 (15)
I3—Pb1—I1	82.76 (3)	N2—C10—C11	118.4 (12)
Pb1ⁱⁱ—I1—Pb1	75.16 (2)	N2—C10—H10	120.8
Pb1—I2—Pb1ⁱⁱ	75.97 (2)	C11—C10—H10	120.8
Pb1ⁱⁱ—I3—Pb1	75.88 (2)	C16—C11—C12	115.4 (13)
C1—N1—C9	121.7 (13)	C16—C11—C10	122.6 (13)
C1—N1—N2	120.8 (12)	C12—C11—C10	121.9 (13)
C9—N1—N2	117.0 (12)	C12—C13—C14	119.9 (16)
C10—N2—N1	111.8 (11)	C12—C13—H13	120.1
N1—C1—C2	121.0 (14)	C14—C13—H13	120.1
N1—C1—H1	119.5	C13—C14—C15	118.9 (17)
C2—C1—H1	119.5	C13—C14—H14	120.6
C3—C2—C1	118.6 (13)	C15—C14—H14	120.6
C3—C2—H2	120.7	C16—C15—C14	122.0 (16)
C1—C2—H2	120.7	C16—C15—H15	119.0
C4—C3—C2	120.2 (15)	C14—C15—H15	119.0
C4—C3—H3	119.9	C15—C16—C11	119.1 (14)
C2—C3—H3	119.9	C15—C16—H16	120.5
C3—C4—C5	122.9 (16)	C11—C16—H16	120.5

5 in total

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Authors: George M Sheldrick
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3. Above-room-temperature ferroelectricity in a single-component molecular crystal.

Authors: Sachio Horiuchi; Yusuke Tokunaga; Gianluca Giovannetti; Silvia Picozzi; Hirotake Itoh; Ryo Shimano; Reiji Kumai; Yoshinori Tokura
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4. Inorganic-organic hybrid compounds based on face-sharing octahedral [PbI3]∞ chains: self-assemblies, crystal structures, and ferroelectric, photoluminescence properties.

Authors: Hai-Bao Duan; Hai-Rong Zhao; Xiao-Ming Ren; Hong Zhou; Zheng-Fang Tian; Wan-Qin Jin
Journal: Dalton Trans Date: 2011-01-19 Impact factor: 4.390

5. Larger spontaneous polarization ferroelectric inorganic-organic hybrids: [PbI3](infinity) chains directed organic cations aggregation to Kagomé-shaped tubular architecture.

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5 in total