catena-Poly[[[diaqua­hexa­pyridine-μ-sulfato-dicobalt(II)]-μ-sulfato] tetra­hydrate]

Ali, H.M.; Puvaneswary, S.; Ng, S.W.

doi:10.1107/S1600536805003429

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catena-Poly[[[diaquahexapyridine-μ-sulfato-dicobalt(II)]-μ-sulfato] tetrahydrate]

H. M. Ali, S. Puvaneswary and S. W. Ng

In the crystal structure of the title compound, [Co₂(SO₄)₂(C₅H₅N)₆(H₂O)₂]·4H₂O, the sulfate dianion bridges a (C₅H₅N)₄Co unit to a (C₅H₅N)₂(H₂O)₂Co unit, forming a chain that runs along the a axis of the monoclinic unit cell. The Co atoms of the units lie on special positions, each of $\overline{1}$ site symmetry. Adjacent chains are linked through the uncoordinated water molecules into layers.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003429/bt6596sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003429/bt6596Isup2.hkl Contains datablock I

CCDC reference: 269371

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.047
wR factor = 0.111
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O3W  -H3W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H4#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O3W  -H6#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.05(3), Rep   2.050(10) ......       3.00 su-Rat
              H2#  -O2W     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.95(3), Rep   1.950(10) ......       3.00 su-Rat
              H6#  -O2W     1.555   2.556

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

  11 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[[diaquahexapyridine-µ₂-sulfato-dicobalt(II)]-µ-sulfato] tetrahydrate] top

Crystal data top

[Co₂(SO₄)₂(C₅H₅N)₆(H₂O)₂]·4H₂O	F(000) = 924
M_r = 892.68	D_x = 1.573 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 837 reflections
a = 12.486 (2) Å	θ = 1.8–27.5°
b = 9.443 (1) Å	µ = 1.06 mm⁻¹
c = 16.839 (2) Å	T = 298 K
β = 108.289 (2)°	Block, pink
V = 1885.1 (4) Å³	0.26 × 0.19 × 0.13 mm
Z = 2

Data collection top

Bruker APEX area-detector diffractometer	4221 independent reflections
Radiation source: fine-focus sealed tube	3588 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.026
φ and ω scans	θ_max = 27.5°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −16→13
T_min = 0.769, T_max = 0.874	k = −11→12
10748 measured reflections	l = −21→20

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)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.111	H atoms treated by a mixture of independent and constrained refinement
S = 1.14	w = 1/[σ²(F_o²) + (0.0514P)² + 0.7327P] where P = (F_o² + 2F_c²)/3
4221 reflections	(Δ/σ)_max = 0.001
271 parameters	Δρ_max = 0.39 e Å⁻³
6 restraints	Δρ_min = −0.25 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Co1	0.5000	0.5000	0.5000	0.02287 (13)
Co2	0.0000	0.5000	0.5000	0.02375 (13)
S1	0.25329 (5)	0.36127 (7)	0.51985 (4)	0.02301 (15)
O1	0.35526 (15)	0.4470 (2)	0.53129 (12)	0.0333 (4)
O2	0.17400 (14)	0.44946 (19)	0.55036 (11)	0.0288 (4)
O3	0.20038 (16)	0.3282 (2)	0.43151 (12)	0.0380 (5)
O4	0.28205 (18)	0.2335 (2)	0.56972 (13)	0.0409 (5)
O1w	−0.00036 (17)	0.5488 (2)	0.62367 (12)	0.0355 (5)
H1w1	−0.0632 (15)	0.592 (3)	0.612 (2)	0.047 (10)*
H1w2	0.046 (2)	0.598 (3)	0.6611 (15)	0.046 (10)*
O2w	0.1564 (2)	0.7038 (3)	0.75883 (17)	0.0569 (6)
H2w1	0.167 (3)	0.706 (4)	0.8111 (8)	0.070 (13)*
H2w2	0.175 (4)	0.785 (2)	0.746 (3)	0.082 (16)*
O3w	0.2166 (3)	0.9841 (3)	0.77666 (17)	0.0648 (8)
H3w1	0.255 (3)	0.974 (4)	0.8277 (9)	0.062 (12)*
H3w2	0.248 (3)	1.052 (3)	0.759 (3)	0.073 (13)*
N1	0.60081 (18)	0.3919 (2)	0.61077 (14)	0.0297 (5)
N2	0.49823 (18)	0.6982 (2)	0.57082 (14)	0.0296 (5)
N3	−0.04650 (18)	0.2874 (2)	0.52054 (14)	0.0297 (5)
C1	0.5656 (2)	0.3697 (3)	0.67742 (18)	0.0391 (7)
H1	0.4957	0.4052	0.6762	0.047*
C2	0.6282 (3)	0.2971 (4)	0.74721 (19)	0.0459 (8)
H2	0.6014	0.2864	0.7926	0.055*
C3	0.7295 (3)	0.2409 (4)	0.7496 (2)	0.0503 (8)
H3	0.7724	0.1898	0.7959	0.060*
C4	0.7667 (3)	0.2614 (4)	0.6820 (2)	0.0532 (9)
H4	0.8355	0.2241	0.6818	0.064*
C5	0.7013 (2)	0.3375 (3)	0.61463 (19)	0.0408 (7)
H5	0.7281	0.3519	0.5696	0.049*
C6	0.5510 (2)	0.8141 (3)	0.55798 (19)	0.0370 (7)
H6	0.5862	0.8114	0.5168	0.044*
C7	0.5564 (3)	0.9376 (3)	0.6023 (2)	0.0518 (9)
H7	0.5952	1.0157	0.5917	0.062*
C8	0.5037 (3)	0.9438 (4)	0.6625 (2)	0.0562 (9)
H8	0.5060	1.0260	0.6933	0.067*
C9	0.4476 (3)	0.8263 (4)	0.6762 (2)	0.0490 (8)
H9	0.4107	0.8277	0.7163	0.059*
C10	0.4467 (3)	0.7067 (3)	0.62978 (19)	0.0395 (7)
H10	0.4085	0.6274	0.6396	0.047*
C11	−0.1377 (2)	0.2238 (3)	0.46978 (19)	0.0385 (7)
H11	−0.1810	0.2728	0.4227	0.046*
C12	−0.1711 (3)	0.0896 (3)	0.4834 (2)	0.0469 (8)
H12	−0.2353	0.0493	0.4462	0.056*
C13	−0.1086 (3)	0.0163 (3)	0.5526 (2)	0.0477 (8)
H13	−0.1294	−0.0746	0.5632	0.057*
C14	−0.0143 (3)	0.0802 (3)	0.6061 (2)	0.0442 (7)
H14	0.0294	0.0334	0.6539	0.053*
C15	0.0144 (2)	0.2143 (3)	0.58789 (18)	0.0362 (6)
H15	0.0788	0.2561	0.6239	0.043*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0192 (2)	0.0261 (3)	0.0237 (3)	−0.00153 (18)	0.00736 (19)	0.00081 (19)
Co2	0.0196 (2)	0.0262 (3)	0.0252 (3)	−0.00169 (18)	0.00654 (19)	−0.00192 (19)
S1	0.0190 (3)	0.0249 (3)	0.0256 (3)	−0.0016 (2)	0.0077 (2)	−0.0020 (2)
O1	0.0236 (9)	0.0417 (11)	0.0373 (11)	−0.0074 (8)	0.0135 (8)	−0.0030 (9)
O2	0.0214 (9)	0.0373 (10)	0.0279 (10)	0.0011 (8)	0.0081 (7)	−0.0056 (8)
O3	0.0304 (10)	0.0519 (13)	0.0298 (10)	0.0031 (9)	0.0066 (8)	−0.0118 (9)
O4	0.0499 (13)	0.0284 (11)	0.0472 (13)	0.0035 (9)	0.0190 (10)	0.0070 (9)
O1w	0.0281 (11)	0.0470 (12)	0.0289 (11)	0.0018 (9)	0.0055 (9)	−0.0070 (9)
O2w	0.0661 (17)	0.0561 (17)	0.0469 (16)	−0.0065 (13)	0.0156 (13)	−0.0164 (13)
O3w	0.0727 (19)	0.0735 (19)	0.0372 (14)	−0.0247 (15)	0.0014 (13)	0.0109 (13)
N1	0.0272 (11)	0.0333 (13)	0.0287 (12)	0.0007 (9)	0.0088 (9)	0.0022 (9)
N2	0.0254 (11)	0.0318 (12)	0.0306 (12)	0.0028 (9)	0.0074 (9)	−0.0015 (9)
N3	0.0259 (11)	0.0276 (12)	0.0361 (13)	−0.0018 (9)	0.0106 (10)	−0.0006 (9)
C1	0.0327 (15)	0.0517 (18)	0.0345 (16)	0.0041 (13)	0.0128 (12)	0.0070 (14)
C2	0.0506 (19)	0.059 (2)	0.0288 (16)	0.0011 (16)	0.0131 (14)	0.0098 (14)
C3	0.049 (2)	0.054 (2)	0.0372 (18)	0.0063 (16)	−0.0025 (15)	0.0108 (15)
C4	0.0365 (17)	0.070 (2)	0.049 (2)	0.0198 (16)	0.0074 (15)	0.0088 (17)
C5	0.0354 (16)	0.0527 (19)	0.0352 (16)	0.0081 (14)	0.0125 (13)	0.0044 (14)
C6	0.0362 (15)	0.0329 (15)	0.0442 (17)	0.0028 (12)	0.0158 (13)	0.0015 (13)
C7	0.057 (2)	0.0307 (17)	0.067 (2)	−0.0046 (15)	0.0189 (18)	−0.0035 (16)
C8	0.069 (2)	0.0409 (19)	0.056 (2)	0.0056 (17)	0.0168 (19)	−0.0184 (17)
C9	0.058 (2)	0.053 (2)	0.0411 (18)	0.0061 (16)	0.0224 (16)	−0.0077 (15)
C10	0.0404 (17)	0.0426 (17)	0.0384 (16)	−0.0002 (13)	0.0166 (14)	−0.0025 (13)
C11	0.0343 (16)	0.0347 (16)	0.0411 (17)	−0.0047 (12)	0.0040 (13)	−0.0031 (13)
C12	0.0436 (18)	0.0372 (17)	0.055 (2)	−0.0131 (14)	0.0088 (15)	−0.0070 (15)
C13	0.054 (2)	0.0303 (16)	0.061 (2)	−0.0092 (14)	0.0226 (18)	−0.0002 (15)
C14	0.0499 (19)	0.0378 (17)	0.0451 (19)	0.0041 (14)	0.0151 (15)	0.0115 (14)
C15	0.0307 (15)	0.0415 (17)	0.0351 (15)	−0.0017 (12)	0.0084 (12)	0.0016 (13)

Geometric parameters (Å, º) top

Co1—O1	2.096 (2)	C1—C2	1.373 (4)
Co1—O1ⁱ	2.096 (2)	C1—H1	0.9300
Co1—N1	2.152 (2)	C2—C3	1.361 (5)
Co1—N1ⁱ	2.152 (2)	C2—H2	0.9300
Co1—N2	2.223 (2)	C3—C4	1.371 (5)
Co1—N2ⁱ	2.223 (2)	C3—H3	0.9300
Co2—O2	2.124 (2)	C4—C5	1.375 (4)
Co2—O2ⁱⁱ	2.124 (2)	C4—H4	0.9300
Co2—O1w	2.134 (2)	C5—H5	0.9300
Co2—O1wⁱⁱ	2.134 (2)	C6—C7	1.375 (4)
Co2—N3	2.148 (2)	C6—H6	0.9300
Co2—N3ⁱⁱ	2.148 (2)	C7—C8	1.372 (5)
S1—O4	1.449 (2)	C7—H7	0.9300
S1—O3	1.4594 (19)	C8—C9	1.369 (5)
S1—O1	1.4693 (18)	C8—H8	0.9300
S1—O2	1.5023 (18)	C9—C10	1.372 (4)
O1w—H1w1	0.85 (1)	C9—H9	0.9300
O1w—H1w2	0.85 (1)	C10—H10	0.9300
O2w—H2w1	0.85 (1)	C11—C12	1.376 (4)
O2w—H2w2	0.85 (1)	C11—H11	0.9300
O3w—H3w1	0.85 (1)	C12—C13	1.369 (5)
O3w—H3w2	0.85 (1)	C12—H12	0.9300
N1—C5	1.338 (3)	C13—C14	1.378 (5)
N1—C1	1.344 (3)	C13—H13	0.9300
N2—C6	1.330 (3)	C14—C15	1.377 (4)
N2—C10	1.344 (3)	C14—H14	0.9300
N3—C11	1.333 (3)	C15—H15	0.9300
N3—C15	1.341 (4)

O1—Co1—O1ⁱ	180.0	C11—N3—C15	117.0 (2)
O1—Co1—N1	89.12 (8)	C11—N3—Co2	122.49 (19)
O1—Co1—N1ⁱ	90.88 (8)	C15—N3—Co2	120.46 (18)
O1—Co1—N2	84.94 (8)	N1—C1—C2	123.1 (3)
O1—Co1—N2ⁱ	95.06 (8)	N1—C1—H1	118.5
O1ⁱ—Co1—N1	90.88 (8)	C2—C1—H1	118.5
O1ⁱ—Co1—N1ⁱ	89.12 (8)	C3—C2—C1	119.6 (3)
O1ⁱ—Co1—N2	95.06 (8)	C3—C2—H2	120.2
O1ⁱ—Co1—N2ⁱ	84.94 (8)	C1—C2—H2	120.2
N1—Co1—N1ⁱ	180	C2—C3—C4	118.3 (3)
N1—Co1—N2	92.06 (8)	C2—C3—H3	120.8
N1—Co1—N2ⁱ	87.94 (8)	C4—C3—H3	120.8
N1ⁱ—Co1—N2	87.94 (8)	C5—C4—C3	119.4 (3)
N1ⁱ—Co1—N2ⁱ	92.06 (8)	C5—C4—H4	120.3
N2—Co1—N2ⁱ	180	C3—C4—H4	120.3
O2—Co2—O2ⁱⁱ	180	N1—C5—C4	123.1 (3)
O2—Co2—O1w	88.51 (7)	N1—C5—H5	118.5
O2—Co2—O1wⁱⁱ	91.49 (7)	C4—C5—H5	118.5
O2—Co2—N3ⁱⁱ	88.86 (8)	N2—C6—C7	123.5 (3)
O2—Co2—N3	91.14 (8)	N2—C6—H6	118.2
O2ⁱⁱ—Co2—O1w	91.49 (7)	C7—C6—H6	118.2
O2ⁱⁱ—Co2—O1wⁱⁱ	88.51 (7)	C6—C7—C8	118.9 (3)
O2ⁱⁱ—Co2—N3	88.86 (8)	C6—C7—H7	120.5
O2ⁱⁱ—Co2—N3ⁱⁱ	91.14 (8)	C8—C7—H7	120.5
O1w—Co2—O1wⁱⁱ	180	C9—C8—C7	118.6 (3)
O1w—Co2—N3ⁱⁱ	92.23 (9)	C9—C8—H8	120.7
O1w—Co2—N3	87.77 (9)	C7—C8—H8	120.7
O1wⁱⁱ—Co2—N3ⁱⁱ	87.77 (9)	C8—C9—C10	119.0 (3)
O1wⁱⁱ—Co2—N3	92.23 (9)	C8—C9—H9	120.5
N3ⁱⁱ—Co2—N3	180	C10—C9—H9	120.5
O4—S1—O3	111.30 (12)	N2—C10—C9	123.3 (3)
O4—S1—O1	109.60 (12)	N2—C10—H10	118.3
O3—S1—O1	110.36 (11)	C9—C10—H10	118.3
O4—S1—O2	109.46 (11)	N3—C11—C12	123.4 (3)
O3—S1—O2	109.34 (11)	N3—C11—H11	118.3
O1—S1—O2	106.67 (11)	C12—C11—H11	118.3
S1—O1—Co1	151.49 (12)	C13—C12—C11	119.1 (3)
S1—O2—Co2	133.58 (11)	C13—C12—H12	120.5
Co2—O1w—H1w1	99 (2)	C11—C12—H12	120.5
Co2—O1w—H1w2	129 (2)	C12—C13—C14	118.5 (3)
H1w1—O1w—H1w2	106 (3)	C12—C13—H13	120.8
H2w1—O2w—H2w2	105 (4)	C14—C13—H13	120.8
H3w1—O3w—H3w2	105 (4)	C15—C14—C13	119.1 (3)
C5—N1—C1	116.5 (2)	C15—C14—H14	120.5
C5—N1—Co1	120.56 (18)	C13—C14—H14	120.5
C1—N1—Co1	122.83 (18)	N3—C15—C14	122.9 (3)
C6—N2—C10	116.6 (2)	N3—C15—H15	118.5
C6—N2—Co1	121.10 (18)	C14—C15—H15	118.5
C10—N2—Co1	122.27 (19)

O4—S1—O1—Co1	86.6 (3)	O2ⁱⁱ—Co2—N3—C11	33.2 (2)
O3—S1—O1—Co1	−36.3 (3)	O1w—Co2—N3—C11	124.8 (2)
O2—S1—O1—Co1	−155.0 (3)	O1wⁱⁱ—Co2—N3—C11	−55.2 (2)
N1—Co1—O1—S1	−103.7 (3)	O2—Co2—N3—C15	35.6 (2)
N1ⁱ—Co1—O1—S1	76.3 (3)	O2ⁱⁱ—Co2—N3—C15	−144.4 (2)
N2—Co1—O1—S1	164.2 (3)	O1w—Co2—N3—C15	−52.9 (2)
N2ⁱ—Co1—O1—S1	−15.8 (3)	O1wⁱⁱ—Co2—N3—C15	127.1 (2)
O4—S1—O2—Co2	−109.25 (16)	C5—N1—C1—C2	0.8 (5)
O3—S1—O2—Co2	12.91 (19)	Co1—N1—C1—C2	178.0 (2)
O1—S1—O2—Co2	132.24 (15)	N1—C1—C2—C3	−1.7 (5)
O1w—Co2—O2—S1	158.70 (16)	C1—C2—C3—C4	1.2 (5)
O1wⁱⁱ—Co2—O2—S1	−21.30 (16)	C2—C3—C4—C5	0.1 (5)
N3ⁱⁱ—Co2—O2—S1	−109.04 (16)	C1—N1—C5—C4	0.6 (5)
N3—Co2—O2—S1	70.96 (16)	Co1—N1—C5—C4	−176.7 (3)
O1—Co1—N1—C5	153.9 (2)	C3—C4—C5—N1	−1.0 (5)
O1ⁱ—Co1—N1—C5	−26.1 (2)	C10—N2—C6—C7	1.1 (4)
N2—Co1—N1—C5	−121.2 (2)	Co1—N2—C6—C7	−177.3 (3)
N2ⁱ—Co1—N1—C5	58.8 (2)	N2—C6—C7—C8	−0.8 (5)
O1—Co1—N1—C1	−23.1 (2)	C6—C7—C8—C9	0.0 (6)
O1ⁱ—Co1—N1—C1	156.9 (2)	C7—C8—C9—C10	0.4 (5)
N2—Co1—N1—C1	61.8 (2)	C6—N2—C10—C9	−0.6 (4)
N2ⁱ—Co1—N1—C1	−118.2 (2)	Co1—N2—C10—C9	177.8 (2)
O1—Co1—N2—C6	−158.6 (2)	C8—C9—C10—N2	−0.1 (5)
O1ⁱ—Co1—N2—C6	21.4 (2)	C15—N3—C11—C12	0.1 (4)
N1—Co1—N2—C6	112.5 (2)	Co2—N3—C11—C12	−177.7 (2)
N1ⁱ—Co1—N2—C6	−67.5 (2)	N3—C11—C12—C13	0.2 (5)
O1—Co1—N2—C10	23.1 (2)	C11—C12—C13—C14	0.1 (5)
O1ⁱ—Co1—N2—C10	−156.9 (2)	C12—C13—C14—C15	−0.6 (5)
N1—Co1—N2—C10	−65.8 (2)	C11—N3—C15—C14	−0.7 (4)
N1ⁱ—Co1—N2—C10	114.2 (2)	Co2—N3—C15—C14	177.1 (2)
O2—Co2—N3—C11	−146.8 (2)	C13—C14—C15—N3	1.0 (5)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O3ⁱⁱ	0.85 (1)	1.80 (1)	2.644 (3)	170 (3)
O1w—H1w2···O2w	0.85 (1)	2.05 (1)	2.891 (3)	175 (3)
O2w—H2w1···O4ⁱⁱⁱ	0.85 (1)	1.92 (1)	2.759 (3)	168 (4)
O2w—H2w2···O3w	0.85 (1)	1.97 (2)	2.742 (4)	150 (4)
O3w—H3w1···O2ⁱⁱⁱ	0.85 (1)	1.98 (1)	2.821 (3)	173 (4)
O3w—H3w2···O2wⁱⁱⁱ	0.85 (1)	1.95 (1)	2.787 (4)	168 (4)

Symmetry codes: (ii) −x, −y+1, −z+1; (iii) −x+1/2, y+1/2, −z+3/2.

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