catena-Poly­[[tetra­pyridine­copper(II)]-μ2-naphthalene-1,5-disulfonato]

Gao, S.; Huo, L.-H.; Zhu, Z.-B.; Ng, S.W.

doi:10.1107/S1600536805003156

catena-Poly[[tetrapyridinecopper(II)]-μ₂-naphthalene-1,5-disulfonato]

S. Gao, L.-H. Huo, Z.-B. Zhu and S. W. Ng

The disordered naphthalene-1,5-disulfonate unit in the title compound, [Cu(C₁₀H₆O₆S₂)(C₅H₅N)₄]_n, connects adjacent (C₅H₅N)₄Cu units into a linear chain; the Cu atom shows octahedral coordination. Both units lie on special positions of $\overline 1$ site symmetry.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003156/is6047sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003156/is6047Isup2.hkl Contains datablock I

CCDC reference: 269793

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.047
wR factor = 0.133
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.531     0.839
            Tmin' and Tmax expected:      0.711     0.834
            RR' =      0.743
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.74
PLAT301_ALERT_3_B Main Residue  Disorder .........................      29.00 Perc.

Alert level C
PLAT213_ALERT_2_C Atom O2      has ADP max/min Ratio .............       3.50 prolat
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.56

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   2 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[tetrapyridinecopper(II)]-µ₂-naphthalene-1,5-disulfonato] top

Crystal data top

[Cu(C₁₀H₆O₆S₂)(C₅H₅N)₄]	Z = 1
M_r = 666.21	F(000) = 343
Triclinic, P1	D_x = 1.539 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.9105 (7) Å	Cell parameters from 6473 reflections
b = 9.0601 (7) Å	θ = 2.3–28.3°
c = 10.5488 (8) Å	µ = 0.96 mm⁻¹
α = 66.158 (1)°	T = 295 K
β = 68.752 (1)°	Prism, dark blue
γ = 88.391 (1)°	0.35 × 0.24 × 0.19 mm
V = 718.9 (1) Å³

Data collection top

Rigaki R-AXIS RAPID IP diffractometer	3552 independent reflections
Radiation source: fine-focus sealed tube	2989 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.040
ω scans	θ_max = 28.3°, θ_min = 2.3°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→11
T_min = 0.531, T_max = 0.839	k = −12→12
7482 measured reflections	l = −14→14

Refinement top

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) = 0.133	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.0757P)² + 0.2705P] where P = (F_o² + 2F_c²)/3
3552 reflections	(Δ/σ)_max = 0.001
239 parameters	Δρ_max = 0.72 e Å⁻³
68 restraints	Δρ_min = −0.91 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cu1	0.5000	0.5000	0.5000	0.0300 (2)
S1	0.7375 (4)	0.6860 (4)	0.0525 (4)	0.0291 (9)	0.489 (4)
O1	0.6572 (3)	0.6307 (3)	0.2103 (3)	0.0359 (7)	0.489 (4)
O2	0.6567 (8)	0.7863 (6)	−0.0350 (6)	0.064 (3)	0.489 (4)
O3	0.7861 (6)	0.5455 (6)	0.0226 (5)	0.035 (1)	0.489 (4)
S1'	0.7006 (4)	0.7251 (4)	0.0499 (4)	0.034 (1)	0.511 (4)
O1'	0.6572 (3)	0.6307 (3)	0.2103 (3)	0.0359 (7)	0.511 (4)
O2'	0.5537 (6)	0.7670 (6)	0.0234 (5)	0.040 (2)	0.511 (4)
O3'	0.8052 (6)	0.6635 (8)	−0.0466 (6)	0.066 (2)	0.511 (4)
N1	0.4121 (3)	0.7100 (3)	0.4902 (3)	0.0198 (5)
N2	0.3037 (3)	0.4259 (3)	0.4736 (3)	0.0181 (5)
C1	0.4124 (4)	0.8233 (4)	0.3600 (4)	0.0244 (7)
C2	0.3570 (4)	0.9707 (4)	0.3459 (4)	0.0278 (7)
C3	0.2984 (4)	1.0027 (4)	0.4702 (4)	0.0275 (7)
C4	0.2953 (4)	0.8867 (4)	0.6055 (4)	0.0259 (7)
C5	0.3540 (4)	0.7421 (4)	0.6113 (4)	0.0230 (6)
C6	0.3000 (4)	0.4607 (4)	0.3388 (4)	0.0226 (6)
C7	0.1672 (4)	0.4088 (4)	0.3218 (4)	0.0249 (7)
C8	0.0326 (4)	0.3184 (4)	0.4479 (4)	0.0227 (6)
C9	0.0358 (4)	0.2822 (4)	0.5864 (4)	0.0250 (7)
C10	0.1724 (4)	0.3374 (4)	0.5955 (4)	0.0230 (6)
C11	0.9218 (6)	0.8044 (6)	0.0098 (6)	0.030 (1)	0.489 (4)
C12	1.0570 (8)	0.7241 (8)	0.0033 (7)	0.032 (1)	0.489 (4)
C13	1.1998 (10)	0.7979 (9)	−0.0104 (9)	0.034 (2)	0.489 (4)
C14	1.2082 (8)	0.9547 (8)	−0.0185 (8)	0.034 (1)	0.489 (4)
C15	1.0729 (6)	1.0401 (9)	−0.0103 (14)	0.032 (2)	0.489 (4)
C11'	0.8060 (6)	0.9135 (6)	0.0119 (5)	0.030 (1)	0.511 (4)
C12'	0.7186 (8)	1.0428 (7)	0.0046 (6)	0.032 (1)	0.511 (4)
C13'	0.7849 (9)	1.1875 (9)	−0.0081 (8)	0.034 (2)	0.511 (4)
C14'	0.9421 (8)	1.2023 (8)	−0.0145 (8)	0.034 (1)	0.511 (4)
C15'	1.0347 (8)	1.0725 (7)	−0.0058 (13)	0.032 (2)	0.511 (4)
H1	0.4517	0.8016	0.2756	0.029*
H2	0.3594	1.0469	0.2537	0.033*
H3	0.2612	1.1015	0.4634	0.033*
H4	0.2544	0.9054	0.6914	0.031*
H5	0.3530	0.6645	0.7023	0.028*
H6	0.3904	0.5221	0.2533	0.027*
H7	0.1686	0.4346	0.2266	0.030*
H8	−0.0587	0.2826	0.4394	0.027*
H9	−0.0533	0.2209	0.6733	0.030*
H10	0.1735	0.3123	0.6898	0.028*
H12	1.0520	0.6195	0.0082	0.039*	0.489 (4)
H13	1.2897	0.7427	−0.0141	0.040*	0.489 (4)
H14	1.3050	1.0042	−0.0296	0.041*	0.489 (4)
H12'	0.6134	1.0328	0.0083	0.039*	0.511 (4)
H13'	0.7244	1.2735	−0.0123	0.040*	0.511 (4)
H14'	0.9874	1.2997	−0.0248	0.041*	0.511 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0222 (3)	0.0244 (3)	0.0641 (5)	0.0102 (2)	−0.0290 (3)	−0.0278 (3)
S1	0.037 (2)	0.027 (1)	0.021 (1)	−0.011 (1)	−0.011 (1)	−0.008 (1)
O1	0.034 (1)	0.032 (1)	0.035 (2)	−0.014 (1)	−0.019 (1)	−0.001 (1)
O2	0.093 (6)	0.033 (3)	0.065 (5)	−0.027 (4)	−0.069 (5)	0.015 (3)
O3	0.041 (3)	0.032 (3)	0.030 (3)	−0.017 (3)	−0.006 (2)	−0.018 (2)
S1'	0.027 (1)	0.046 (2)	0.026 (1)	−0.018 (1)	0.003 (1)	−0.021 (1)
O1'	0.034 (1)	0.032 (1)	0.035 (2)	−0.014 (1)	−0.019 (1)	−0.001 (1)
O2'	0.051 (4)	0.033 (3)	0.031 (3)	−0.019 (3)	−0.030 (3)	0.004 (2)
O3'	0.038 (3)	0.089 (6)	0.088 (6)	−0.017 (4)	−0.002 (4)	−0.070 (5)
N1	0.015 (1)	0.019 (1)	0.029 (1)	0.0013 (9)	−0.011 (1)	−0.011 (1)
N2	0.015 (1)	0.016 (1)	0.026 (1)	0.0029 (9)	−0.011 (1)	−0.010 (1)
C1	0.021 (2)	0.028 (2)	0.023 (2)	0.000 (1)	−0.007 (1)	−0.012 (1)
C2	0.029 (2)	0.025 (2)	0.026 (2)	0.001 (1)	−0.013 (1)	−0.004 (1)
C3	0.026 (2)	0.018 (2)	0.041 (2)	0.005 (1)	−0.016 (2)	−0.012 (1)
C4	0.026 (2)	0.027 (2)	0.028 (2)	0.002 (1)	−0.010 (1)	−0.015 (1)
C5	0.024 (2)	0.021 (2)	0.026 (2)	−0.001 (1)	−0.014 (1)	−0.007 (1)
C6	0.019 (1)	0.020 (1)	0.021 (2)	−0.004 (1)	−0.005 (1)	−0.002 (1)
C7	0.030 (2)	0.023 (2)	0.023 (2)	0.003 (1)	−0.017 (1)	−0.006 (1)
C8	0.018 (1)	0.022 (2)	0.034 (2)	0.002 (1)	−0.014 (1)	−0.013 (1)
C9	0.017 (1)	0.026 (2)	0.025 (2)	−0.003 (1)	−0.001 (1)	−0.010 (1)
C10	0.025 (2)	0.027 (2)	0.020 (2)	0.003 (1)	−0.010 (1)	−0.011 (1)
C11	0.034 (3)	0.032 (3)	0.012 (2)	−0.018 (2)	−0.005 (2)	−0.001 (2)
C12	0.034 (3)	0.034 (3)	0.013 (2)	−0.015 (2)	−0.003 (2)	0.001 (2)
C13	0.034 (2)	0.032 (2)	0.022 (2)	−0.014 (2)	−0.005 (2)	−0.001 (2)
C14	0.037 (3)	0.034 (3)	0.018 (2)	−0.017 (3)	−0.006 (2)	−0.002 (2)
C15	0.037 (4)	0.037 (3)	0.009 (2)	−0.020 (3)	−0.001 (3)	−0.002 (2)
C11'	0.034 (3)	0.032 (3)	0.012 (2)	−0.018 (2)	−0.005 (2)	−0.001 (2)
C12'	0.034 (3)	0.034 (3)	0.013 (2)	−0.015 (2)	−0.003 (2)	0.001 (2)
C13'	0.034 (2)	0.032 (2)	0.022 (2)	−0.014 (2)	−0.005 (2)	−0.001 (2)
C14'	0.037 (3)	0.034 (3)	0.018 (2)	−0.017 (3)	−0.006 (2)	−0.002 (2)
C15'	0.037 (4)	0.037 (3)	0.009 (2)	−0.020 (3)	−0.001 (3)	−0.002 (2)

Geometric parameters (Å, º) top

Cu1—O1	2.602 (2)	C11—C12	1.384 (6)
Cu1—O1ⁱ	2.602 (2)	C12—C13	1.387 (6)
Cu1—N1	2.015 (3)	C13—C14	1.391 (6)
Cu1—N1ⁱ	2.015 (3)	C14—C15	1.409 (6)
Cu1—N2	2.039 (2)	C11'—C12'	1.380 (6)
Cu1—N2ⁱ	2.039 (2)	C12'—C13'	1.389 (6)
S1—O2	1.402 (4)	C13'—C14'	1.386 (6)
S1—O1	1.420 (4)	C14'—C15'	1.409 (6)
S1—O3	1.450 (4)	C1—H1	0.93
S1—C11	1.795 (5)	C2—H2	0.93
S1'—O3'	1.401 (4)	C3—H3	0.93
S1'—O2'	1.444 (4)	C4—H4	0.93
S1'—C11'	1.794 (5)	C5—H5	0.93
N1—C1	1.341 (4)	C6—H6	0.93
N1—C5	1.340 (4)	C7—H7	0.93
N2—C10	1.339 (4)	C8—H8	0.93
N2—C6	1.339 (4)	C9—H9	0.93
C1—C2	1.381 (5)	C10—H10	0.93
C2—C3	1.371 (5)	C12—H12	0.93
C3—C4	1.379 (5)	C13—H13	0.93
C4—C5	1.383 (5)	C14—H14	0.93
C6—C7	1.381 (5)	C12'—H12'	0.93
C7—C8	1.377 (5)	C13'—H13'	0.93
C8—C9	1.374 (5)	C14'—H14'	0.93
C9—C10	1.377 (5)

O1—Cu1—O1ⁱ	180	C12—C11—S1	116.2 (4)
O1—Cu1—N1	90.7 (1)	C13—C12—C11	120.8 (7)
O1—Cu1—N1ⁱ	89.3 (1)	C12—C13—C14	119.8 (8)
O1—Cu1—N2	89.9 (1)	C13—C14—C15	121.3 (7)
O1—Cu1—N2ⁱ	90.2 (1)	C12'—C11'—S1'	117.3 (4)
O1ⁱ—Cu1—N1	89.3 (1)	C11'—C12'—C13'	121.3 (6)
O1ⁱ—Cu1—N1ⁱ	90.7 (1)	C14'—C13'—C12'	119.2 (7)
O1ⁱ—Cu1—N2	90.2 (1)	C13'—C14'—C15'	121.3 (7)
O1ⁱ—Cu1—N2ⁱ	89.9 (1)	N1—C1—H1	118.6
N1—Cu1—N1ⁱ	180	C2—C1—H1	118.6
N1—Cu1—N2	90.0 (1)	C3—C2—H2	120.6
N1—Cu1—N2ⁱ	90.0 (1)	C1—C2—H2	120.6
N1ⁱ—Cu1—N2	90.0 (1)	C2—C3—H3	120.4
N1ⁱ—Cu1—N2ⁱ	90.0 (1)	C4—C3—H3	120.4
N2—Cu1—N2ⁱ	180	C3—C4—H4	120.5
O2—S1—O1	116.3 (4)	C5—C4—H4	120.5
O2—S1—O3	114.5 (3)	N1—C5—H5	118.9
O1—S1—O3	107.7 (3)	C4—C5—H5	118.9
O2—S1—C11	107.8 (3)	N2—C6—H6	118.7
O1—S1—C11	103.3 (3)	C7—C6—H6	118.7
O3—S1—C11	106.1 (3)	C8—C7—H7	120.5
S1—O1—Cu1	173.8 (2)	C6—C7—H7	120.5
O3'—S1'—O2'	114.0 (3)	C9—C8—H8	120.7
O3'—S1'—C11'	107.0 (3)	C7—C8—H8	120.7
O2'—S1'—C11'	105.3 (3)	C8—C9—H9	120.3
C1—N1—C5	118.0 (3)	C10—C9—H9	120.3
C1—N1—Cu1	120.2 (2)	N2—C10—H10	118.8
C5—N1—Cu1	121.8 (2)	C9—C10—H10	118.8
C10—N2—C6	117.9 (3)	C13—C12—H12	119.6
C10—N2—Cu1	119.2 (2)	C11—C12—H12	119.6
C6—N2—Cu1	122.9 (2)	C12—C13—H13	120.1
N1—C1—C2	122.8 (3)	C14—C13—H13	120.1
C3—C2—C1	118.8 (3)	C13—C14—H14	119.3
C2—C3—C4	119.2 (3)	C15—C14—H14	119.3
C3—C4—C5	119.0 (3)	C11'—C12'—H12'	119.4
N1—C5—C4	122.3 (3)	C13'—C12'—H12'	119.4
N2—C6—C7	122.5 (3)	C14'—C13'—H13'	120.4
C8—C7—C6	119.1 (3)	C12'—C13'—H13'	120.4
C9—C8—C7	118.6 (3)	C13'—C14'—H14'	119.4
C8—C9—C10	119.4 (3)	C15'—C14'—H14'	119.4
N2—C10—C9	122.5 (3)

N2ⁱ—Cu1—N1—C1	108.9 (2)	Cu1—N1—C5—C4	179.1 (2)
N2—Cu1—N1—C1	−71.1 (2)	C3—C4—C5—N1	−0.7 (5)
O1ⁱ—Cu1—N1—C1	−161.2 (2)	C10—N2—C6—C7	−0.1 (5)
O1—Cu1—N1—C1	18.8 (2)	Cu1—N2—C6—C7	179.4 (2)
N2ⁱ—Cu1—N1—C5	−70.2 (2)	N2—C6—C7—C8	0.3 (5)
N2—Cu1—N1—C5	109.8 (2)	C6—C7—C8—C9	−0.4 (5)
O1ⁱ—Cu1—N1—C5	19.6 (2)	C7—C8—C9—C10	0.3 (5)
O1—Cu1—N1—C5	−160.4 (2)	C6—N2—C10—C9	−0.1 (5)
N1ⁱ—Cu1—N2—C10	87.9 (2)	Cu1—N2—C10—C9	−179.6 (2)
N1—Cu1—N2—C10	−92.1 (2)	C8—C9—C10—N2	0.0 (5)
O1ⁱ—Cu1—N2—C10	−2.8 (2)	O2—S1—C11—C12	−141.4 (5)
O1—Cu1—N2—C10	177.2 (2)	O1—S1—C11—C12	94.9 (4)
N1ⁱ—Cu1—N2—C6	−91.6 (2)	O3—S1—C11—C12	−18.3 (5)
N1—Cu1—N2—C6	88.4 (2)	S1—C11—C12—C13	−172.0 (4)
O1ⁱ—Cu1—N2—C6	177.7 (2)	C11—C12—C13—C14	−0.4 (4)
O1—Cu1—N2—C6	−2.3 (2)	C12—C13—C14—C15	1.2 (8)
C5—N1—C1—C2	0.6 (5)	O3'—S1'—C11'—C12'	137.2 (5)
Cu1—N1—C1—C2	−178.6 (2)	O2'—S1'—C11'—C12'	15.6 (5)
N1—C1—C2—C3	−0.3 (5)	S1'—C11'—C12'—C13'	173.0 (4)
C1—C2—C3—C4	−0.5 (5)	C11'—C12'—C13'—C14'	0.4 (4)
C2—C3—C4—C5	1.0 (5)	C12'—C13'—C14'—C15'	−1.1 (8)
C1—N1—C5—C4	−0.1 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

catena-Poly­[[tetra­pyridine­copper(II)]-μ2-naphthalene-1,5-disulfonato]

Supporting information

Key indicators

checkCIF/PLATON results

catena-Poly[[tetrapyridinecopper(II)]-μ₂-naphthalene-1,5-disulfonato]