(Acetyl­acetonato-κ2O,O′)(dimethyl­formamide-κO)[2-phenoxyethanal (2-oxidobenzylidene)hydrazonato-κ3O,N,O′]cobalt(III)

Chen, X.-H.; Liu, S.-X.

doi:10.1107/S1600536806039997

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(Acetylacetonato-κ²O,O′)(dimethylformamide-κO)[2-phenoxyethanal (2-oxidobenzylidene)hydrazonato-κ³O,N,O′]cobalt(III)

X.-H. Chen and S.-X. Liu

There are two crystallographically independent molecules in the asymmetric unit of the title compound, [Co(C₁₅H₁₂N₂O₃)(C₅H₇O₂)(C₃H₇NO)]. The Co^III atom is coordinated by one phenolate O atom, one carbonyl O atom and one hydrazine N atom from the dianionic hydrazone ligand L²⁻, two O atoms from the acetylacetonate anion, and one O atom from the coordinated dimethylformamide molecule, to form an elongated octahedron. The dianionic ligand L²⁻ is not planar.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806039997/ng2110sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806039997/ng2110Isup2.hkl Contains datablock I

CCDC reference: 628012

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.044
wR factor = 0.124
Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          1
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.74 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.39 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.38 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N3
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N6

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C8      ..       5.44 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O8     -   C31     ..       6.62 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O10    -   C39     ..       5.49 su
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3
            O2  -CO1 -O1  -C1    -77.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7
            O1  -CO1 -O2  -C8     67.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13
            O5  -CO1 -O4  -C16   172.40  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            O4  -CO1 -O5  -C19   158.60  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21
            N1  -CO1 -O6  -C21   116.40  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28
            O8  -CO2 -O7  -C24   -53.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         32
            O7  -CO2 -O8  -C31    45.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38
            O11 -CO2 -O10 -C39   154.70  1.10   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         45
            O10 -CO2 -O11 -C42   148.70  1.10   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         46
            N4  -CO2 -O12 -C44   131.40  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         54
            O6  -CO1 -N1  -C7    168.00  0.70   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         59
            O6  -CO1 -N1  -N2    -16.20  0.90   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         66
            O12 -CO2 -N4  -C30   154.90  0.70   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         71
            O12 -CO2 -N4  -N5    -26.90  0.90   1.555   1.555   1.555   1.555

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   1 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
  14 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

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: ORTEX (McArdle, 1995); software used to prepare material for publication: SHELXL97.

(Dimethylformamide-κO)(Acetylacetonato-κ²O,O') [N-salicylaldehyde-N'-phenoxyacetylhydrazonato-κ³O,N,O']cobalt(III) top

Crystal data top

[Co(C₁₅H₁₂N₂O₃)(C₅H₇O₂)(C₃H₇NO)]	F(000) = 2080
M_r = 499.40	D_x = 1.415 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 10636 reflections
a = 8.2256 (4) Å	θ = 1.4–27.5°
b = 29.7398 (13) Å	µ = 0.78 mm⁻¹
c = 19.5891 (9) Å	T = 293 K
β = 101.875 (2)°	Prism, black
V = 4689.5 (4) Å³	0.58 × 0.32 × 0.22 mm
Z = 8

Data collection top

Rigaku Weissenberg IP diffractometer	10636 independent reflections
Radiation source: fine-focus sealed tube	6095 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.043
ω scans	θ_max = 27.5°, θ_min = 1.4°
Absorption correction: multi-scan TEXRAY (Molecular Structure Corporation, 1999)	h = −10→10
T_min = 0.743, T_max = 0.843	k = −38→38
19958 measured reflections	l = −25→0

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)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.124	H-atom parameters constrained
S = 0.92	w = 1/[σ²(F_o²) + (0.0667P)²] where P = (F_o² + 2F_c²)/3
10636 reflections	(Δ/σ)_max = 0.001
598 parameters	Δρ_max = 0.83 e Å⁻³
0 restraints	Δρ_min = −0.47 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.13717 (5)	0.016766 (12)	0.239571 (19)	0.03456 (11)
Co2	0.14120 (5)	0.269148 (12)	0.716997 (19)	0.03481 (11)
O1	−0.0773 (3)	0.00434 (7)	0.18970 (10)	0.0448 (5)
O2	0.3554 (2)	0.02694 (6)	0.29098 (10)	0.0393 (5)
O3	0.6757 (3)	0.00838 (8)	0.36630 (12)	0.0600 (6)
O4	0.1343 (3)	−0.04003 (7)	0.28914 (11)	0.0515 (6)
O5	0.1453 (3)	0.06753 (6)	0.18363 (10)	0.0411 (5)
O6	0.0463 (3)	0.04696 (7)	0.30882 (10)	0.0442 (5)
O7	−0.0747 (3)	0.26047 (7)	0.66612 (10)	0.0454 (5)
O8	0.3620 (2)	0.27594 (6)	0.76823 (10)	0.0370 (4)
O9	0.6877 (3)	0.25535 (8)	0.83958 (11)	0.0568 (6)
O10	0.1254 (3)	0.21179 (6)	0.76231 (11)	0.0476 (5)
O11	0.1573 (3)	0.32195 (6)	0.66647 (10)	0.0412 (5)
O12	0.0540 (3)	0.29717 (6)	0.78932 (10)	0.0411 (5)
N1	0.2486 (3)	−0.01339 (7)	0.17968 (12)	0.0353 (5)
N2	0.4211 (3)	−0.01486 (9)	0.20219 (13)	0.0452 (6)
N3	0.1259 (5)	−0.08032 (11)	0.38519 (17)	0.0742 (10)
N4	0.2469 (3)	0.23960 (8)	0.65472 (12)	0.0377 (6)
N5	0.4191 (3)	0.23584 (9)	0.67615 (14)	0.0458 (6)
N6	0.1602 (5)	0.17211 (10)	0.86215 (17)	0.0737 (10)
C1	−0.1112 (4)	−0.01412 (9)	0.12753 (14)	0.0364 (6)
C2	0.0088 (4)	−0.03108 (9)	0.09173 (14)	0.0360 (6)
C3	−0.0456 (4)	−0.04985 (10)	0.02470 (16)	0.0462 (8)
H3	0.0335	−0.0605	0.0009	0.055*
C4	−0.2076 (4)	−0.05297 (11)	−0.00607 (17)	0.0522 (8)
H4	−0.2396	−0.0656	−0.0502	0.063*
C5	−0.3258 (4)	−0.03695 (10)	0.02914 (17)	0.0502 (8)
H5	−0.4378	−0.0389	0.0083	0.060*
C6	−0.2794 (4)	−0.01817 (10)	0.09448 (17)	0.0473 (7)
H6	−0.3610	−0.0079	0.1173	0.057*
C7	0.1825 (4)	−0.03000 (9)	0.11976 (14)	0.0387 (7)
H7	0.2530	−0.0421	0.0930	0.046*
C8	0.4607 (4)	0.00776 (10)	0.26090 (16)	0.0428 (7)
C9	0.6424 (4)	0.01234 (13)	0.29193 (17)	0.0559 (9)
H9A	0.7032	−0.0108	0.2728	0.067*
H9B	0.6811	0.0414	0.2792	0.067*
C10	0.6527 (5)	−0.03257 (14)	0.39440 (19)	0.0617 (10)
C11	0.6270 (6)	−0.07250 (14)	0.3586 (3)	0.0907 (15)
H11	0.6226	−0.0732	0.3108	0.109*
C12	0.6077 (8)	−0.11176 (17)	0.3942 (3)	0.125 (2)
H12	0.5885	−0.1388	0.3699	0.150*
C13	0.6166 (9)	−0.1112 (2)	0.4647 (4)	0.133 (2)
H13	0.6082	−0.1379	0.4885	0.159*
C14	0.6376 (8)	−0.0716 (2)	0.4999 (3)	0.114 (2)
H14	0.6396	−0.0710	0.5475	0.137*
C15	0.6558 (6)	−0.03274 (18)	0.4655 (2)	0.0864 (13)
H15	0.6706	−0.0058	0.4900	0.104*
C16	0.1236 (5)	−0.04281 (12)	0.35074 (18)	0.0644 (10)
H16	0.1132	−0.0162	0.3744	0.077*
C17	0.1038 (9)	−0.0818 (2)	0.4572 (3)	0.135 (2)
H17A	0.0783	−0.0522	0.4716	0.202*
H17B	0.2043	−0.0923	0.4869	0.202*
H17C	0.0143	−0.1019	0.4605	0.202*
C18	0.1495 (9)	−0.12265 (15)	0.3529 (3)	0.127 (2)
H18A	0.1936	−0.1174	0.3119	0.191*
H18B	0.0448	−0.1379	0.3402	0.191*
H18C	0.2257	−0.1408	0.3851	0.191*
C19	0.0761 (4)	0.10493 (9)	0.19225 (15)	0.0409 (7)
C20	0.0055 (4)	0.11584 (10)	0.24801 (16)	0.0471 (8)
H20	−0.0422	0.1442	0.2482	0.057*
C21	0.0002 (4)	0.08759 (10)	0.30420 (16)	0.0422 (7)
C22	0.0799 (5)	0.13943 (11)	0.13568 (17)	0.0570 (9)
H22A	0.0537	0.1251	0.0909	0.086*
H22B	0.1887	0.1525	0.1424	0.086*
H22C	−0.0003	0.1625	0.1379	0.086*
C23	−0.0633 (5)	0.10564 (13)	0.36554 (18)	0.0627 (10)
H23A	−0.1351	0.0838	0.3802	0.094*
H23B	−0.1241	0.1329	0.3523	0.094*
H23C	0.0287	0.1117	0.4033	0.094*
C24	−0.1124 (4)	0.24255 (9)	0.60311 (15)	0.0392 (7)
C25	0.0039 (4)	0.22469 (9)	0.56624 (15)	0.0400 (7)
C26	−0.0535 (4)	0.20631 (11)	0.49897 (16)	0.0525 (8)
H26	0.0234	0.1950	0.4746	0.063*
C27	−0.2166 (5)	0.20472 (13)	0.46917 (18)	0.0628 (10)
H27	−0.2516	0.1928	0.4247	0.075*
C28	−0.3316 (5)	0.22112 (13)	0.50594 (19)	0.0618 (10)
H28	−0.4443	0.2196	0.4859	0.074*
C29	−0.2821 (4)	0.23964 (11)	0.57143 (17)	0.0522 (8)
H29	−0.3615	0.2503	0.5950	0.063*
C30	0.1787 (4)	0.22354 (9)	0.59428 (15)	0.0419 (7)
H30	0.2472	0.2105	0.5675	0.050*
C31	0.4632 (4)	0.25672 (10)	0.73616 (16)	0.0440 (7)
C32	0.6475 (4)	0.25933 (13)	0.76527 (17)	0.0569 (9)
H32A	0.7028	0.2355	0.7450	0.068*
H32B	0.6892	0.2878	0.7519	0.068*
C33	0.6718 (4)	0.21429 (11)	0.86799 (17)	0.0512 (8)
C34	0.7191 (5)	0.21195 (14)	0.93993 (19)	0.0674 (10)
H34	0.7596	0.2375	0.9651	0.081*
C35	0.7072 (6)	0.17283 (16)	0.9742 (2)	0.0859 (14)
H35	0.7386	0.1720	1.0226	0.103*
C36	0.6493 (7)	0.13450 (15)	0.9383 (2)	0.0927 (15)
H36	0.6412	0.1078	0.9621	0.111*
C37	0.6034 (6)	0.13592 (14)	0.8667 (2)	0.0878 (14)
H37	0.5650	0.1100	0.8421	0.105*
C38	0.6139 (5)	0.17554 (13)	0.8310 (2)	0.0699 (11)
H38	0.5824	0.1763	0.7826	0.084*
C39	0.1714 (5)	0.20834 (11)	0.82657 (19)	0.0560 (9)
H39	0.2174	0.2337	0.8510	0.067*
C40	0.0993 (8)	0.1313 (2)	0.8257 (3)	0.146 (2)*
H40A	0.1132	0.1331	0.7783	0.219*
H40B	−0.0163	0.1277	0.8263	0.219*
H40C	0.1606	0.1061	0.8483	0.219*
C41	0.2119 (8)	0.16899 (16)	0.9379 (2)	0.121 (2)
H41A	0.2485	0.1980	0.9565	0.181*
H41B	0.3014	0.1478	0.9496	0.181*
H41C	0.1200	0.1591	0.9573	0.181*
C42	0.0902 (4)	0.35901 (10)	0.67787 (16)	0.0423 (7)
C43	0.0126 (4)	0.36749 (10)	0.73319 (17)	0.0479 (8)
H43	−0.0369	0.3955	0.7345	0.057*
C44	0.0030 (4)	0.33766 (10)	0.78650 (15)	0.0401 (7)
C45	0.1004 (5)	0.39595 (11)	0.62685 (18)	0.0642 (10)
H45A	0.0559	0.3855	0.5804	0.096*
H45B	0.2144	0.4046	0.6305	0.096*
H45C	0.0375	0.4214	0.6370	0.096*
C46	−0.0675 (4)	0.35322 (12)	0.84769 (17)	0.0563 (9)
H46A	−0.1312	0.3294	0.8623	0.084*
H46B	−0.1378	0.3788	0.8342	0.084*
H46C	0.0217	0.3614	0.8855	0.084*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0390 (2)	0.03164 (19)	0.0353 (2)	0.00023 (17)	0.01296 (16)	−0.00097 (16)
Co2	0.0400 (2)	0.02991 (19)	0.0346 (2)	0.00004 (17)	0.00769 (16)	0.00003 (16)
O1	0.0397 (12)	0.0534 (12)	0.0443 (11)	−0.0011 (10)	0.0156 (9)	−0.0106 (10)
O2	0.0348 (11)	0.0408 (11)	0.0426 (11)	−0.0001 (9)	0.0086 (9)	0.0021 (9)
O3	0.0565 (15)	0.0676 (16)	0.0515 (13)	−0.0054 (13)	0.0008 (11)	0.0015 (12)
O4	0.0634 (16)	0.0443 (12)	0.0509 (13)	−0.0029 (11)	0.0210 (11)	0.0068 (10)
O5	0.0504 (13)	0.0345 (10)	0.0409 (11)	0.0040 (9)	0.0152 (9)	0.0022 (9)
O6	0.0524 (14)	0.0461 (12)	0.0370 (11)	0.0020 (10)	0.0162 (10)	−0.0053 (9)
O7	0.0428 (13)	0.0536 (12)	0.0405 (11)	0.0003 (10)	0.0104 (9)	−0.0075 (10)
O8	0.0364 (11)	0.0364 (10)	0.0373 (10)	−0.0015 (9)	0.0057 (9)	0.0033 (8)
O9	0.0540 (15)	0.0603 (14)	0.0514 (13)	−0.0056 (12)	−0.0004 (11)	0.0024 (11)
O10	0.0625 (15)	0.0338 (10)	0.0461 (12)	−0.0060 (10)	0.0107 (11)	0.0041 (9)
O11	0.0518 (13)	0.0337 (10)	0.0391 (10)	0.0034 (9)	0.0115 (9)	0.0051 (9)
O12	0.0481 (13)	0.0393 (11)	0.0358 (10)	0.0054 (10)	0.0083 (9)	−0.0027 (9)
N1	0.0369 (14)	0.0325 (12)	0.0388 (13)	0.0017 (11)	0.0134 (10)	0.0014 (10)
N2	0.0363 (15)	0.0512 (15)	0.0490 (15)	0.0044 (13)	0.0109 (11)	−0.0010 (13)
N3	0.091 (3)	0.072 (2)	0.0620 (19)	−0.0075 (19)	0.0203 (18)	0.0231 (17)
N4	0.0398 (15)	0.0364 (12)	0.0379 (13)	0.0002 (11)	0.0102 (11)	0.0008 (10)
N5	0.0349 (15)	0.0537 (15)	0.0495 (15)	0.0028 (12)	0.0105 (12)	0.0004 (13)
N6	0.101 (3)	0.0501 (17)	0.072 (2)	0.0030 (18)	0.0215 (19)	0.0235 (16)
C1	0.0411 (17)	0.0290 (13)	0.0397 (15)	−0.0033 (13)	0.0100 (12)	0.0014 (12)
C2	0.0417 (18)	0.0304 (13)	0.0387 (15)	0.0010 (12)	0.0143 (13)	0.0013 (12)
C3	0.056 (2)	0.0411 (16)	0.0440 (17)	−0.0031 (15)	0.0157 (15)	−0.0060 (14)
C4	0.063 (2)	0.0455 (17)	0.0456 (18)	−0.0049 (17)	0.0052 (16)	−0.0071 (15)
C5	0.046 (2)	0.0441 (17)	0.0553 (19)	−0.0045 (15)	−0.0002 (16)	−0.0008 (15)
C6	0.0438 (19)	0.0433 (16)	0.0566 (19)	0.0000 (15)	0.0140 (15)	−0.0028 (15)
C7	0.0464 (19)	0.0350 (14)	0.0392 (15)	0.0039 (13)	0.0195 (13)	−0.0005 (13)
C8	0.0394 (18)	0.0434 (16)	0.0456 (17)	−0.0028 (14)	0.0088 (14)	0.0106 (14)
C9	0.045 (2)	0.068 (2)	0.0530 (19)	−0.0039 (17)	0.0064 (15)	0.0049 (18)
C10	0.049 (2)	0.073 (2)	0.060 (2)	0.0099 (19)	0.0030 (17)	0.015 (2)
C11	0.120 (4)	0.065 (3)	0.079 (3)	0.016 (3)	0.003 (3)	0.012 (2)
C12	0.160 (6)	0.066 (3)	0.133 (5)	0.017 (3)	−0.003 (5)	0.014 (3)
C13	0.175 (7)	0.094 (4)	0.131 (5)	0.021 (4)	0.038 (5)	0.055 (4)
C14	0.128 (5)	0.134 (5)	0.086 (4)	0.022 (4)	0.035 (3)	0.047 (4)
C15	0.085 (3)	0.107 (4)	0.069 (3)	0.017 (3)	0.019 (2)	0.014 (3)
C16	0.087 (3)	0.054 (2)	0.054 (2)	0.000 (2)	0.019 (2)	0.0126 (18)
C17	0.217 (8)	0.120 (5)	0.077 (3)	0.009 (5)	0.053 (4)	0.039 (3)
C18	0.211 (7)	0.059 (3)	0.112 (4)	−0.013 (4)	0.033 (5)	0.016 (3)
C19	0.0404 (18)	0.0345 (15)	0.0434 (16)	0.0010 (13)	−0.0016 (13)	−0.0020 (13)
C20	0.0468 (19)	0.0408 (16)	0.0526 (19)	0.0108 (15)	0.0076 (15)	−0.0094 (15)
C21	0.0328 (17)	0.0470 (17)	0.0451 (17)	−0.0001 (14)	0.0043 (13)	−0.0169 (14)
C22	0.072 (3)	0.0409 (17)	0.055 (2)	0.0096 (17)	0.0059 (17)	0.0093 (15)
C23	0.061 (2)	0.075 (2)	0.055 (2)	0.004 (2)	0.0184 (18)	−0.0249 (19)
C24	0.0423 (18)	0.0352 (14)	0.0392 (15)	−0.0027 (13)	0.0060 (13)	0.0001 (13)
C25	0.0451 (19)	0.0349 (14)	0.0395 (16)	−0.0028 (13)	0.0076 (13)	−0.0022 (13)
C26	0.058 (2)	0.0550 (19)	0.0458 (18)	−0.0008 (17)	0.0142 (16)	−0.0111 (16)
C27	0.065 (3)	0.069 (2)	0.0489 (19)	−0.005 (2)	−0.0024 (18)	−0.0167 (18)
C28	0.046 (2)	0.073 (2)	0.060 (2)	−0.0012 (18)	−0.0026 (17)	−0.0126 (19)
C29	0.041 (2)	0.061 (2)	0.0527 (19)	−0.0023 (16)	0.0058 (15)	−0.0070 (16)
C30	0.0488 (19)	0.0388 (15)	0.0404 (16)	−0.0001 (14)	0.0148 (14)	−0.0015 (13)
C31	0.0425 (19)	0.0426 (16)	0.0461 (17)	−0.0036 (14)	0.0075 (14)	0.0122 (14)
C32	0.044 (2)	0.074 (2)	0.0506 (19)	−0.0045 (18)	0.0049 (15)	0.0070 (18)
C33	0.047 (2)	0.0549 (19)	0.0490 (18)	0.0084 (16)	0.0025 (15)	0.0022 (16)
C34	0.073 (3)	0.073 (2)	0.055 (2)	0.009 (2)	0.0090 (19)	−0.006 (2)
C35	0.112 (4)	0.088 (3)	0.057 (2)	0.025 (3)	0.017 (2)	0.017 (2)
C36	0.145 (5)	0.060 (2)	0.074 (3)	0.020 (3)	0.024 (3)	0.013 (2)
C37	0.123 (4)	0.051 (2)	0.084 (3)	0.017 (2)	0.007 (3)	−0.005 (2)
C38	0.087 (3)	0.061 (2)	0.057 (2)	0.017 (2)	0.003 (2)	0.0049 (19)
C39	0.076 (3)	0.0382 (17)	0.059 (2)	0.0046 (17)	0.0253 (19)	0.0084 (16)
C41	0.215 (7)	0.089 (3)	0.071 (3)	0.035 (4)	0.058 (4)	0.041 (3)
C42	0.0420 (18)	0.0364 (15)	0.0437 (17)	0.0008 (13)	−0.0025 (14)	0.0032 (13)
C43	0.049 (2)	0.0347 (15)	0.0565 (19)	0.0121 (14)	0.0032 (15)	−0.0016 (15)
C44	0.0312 (16)	0.0436 (16)	0.0414 (16)	0.0021 (13)	−0.0022 (12)	−0.0088 (13)
C45	0.082 (3)	0.0465 (19)	0.062 (2)	0.0101 (19)	0.010 (2)	0.0176 (17)
C46	0.056 (2)	0.063 (2)	0.0483 (18)	0.0117 (18)	0.0071 (16)	−0.0142 (17)

Geometric parameters (Å, º) top

Co1—N1	1.861 (2)	C15—H15	0.9300
Co1—O1	1.869 (2)	C16—H16	0.9300
Co1—O5	1.8749 (19)	C17—H17A	0.9600
Co1—O2	1.893 (2)	C17—H17B	0.9600
Co1—O6	1.9035 (19)	C17—H17C	0.9600
Co1—O4	1.951 (2)	C18—H18A	0.9600
Co2—N4	1.858 (2)	C18—H18B	0.9600
Co2—O7	1.867 (2)	C18—H18C	0.9600
Co2—O11	1.8754 (19)	C19—C20	1.377 (4)
Co2—O8	1.8966 (19)	C19—C22	1.515 (4)
Co2—O12	1.906 (2)	C20—C21	1.393 (4)
Co2—O10	1.9396 (19)	C20—H20	0.9300
O1—C1	1.312 (3)	C21—C23	1.505 (4)
O2—C8	1.278 (4)	C22—H22A	0.9600
O3—C10	1.366 (4)	C22—H22B	0.9600
O3—C9	1.431 (4)	C22—H22C	0.9600
O4—C16	1.231 (4)	C23—H23A	0.9600
O5—C19	1.276 (3)	C23—H23B	0.9600
O6—C21	1.264 (4)	C23—H23C	0.9600
O7—C24	1.322 (3)	C24—C29	1.409 (4)
O8—C31	1.276 (4)	C24—C25	1.415 (4)
O9—C33	1.359 (4)	C25—C26	1.415 (4)
O9—C32	1.430 (4)	C25—C30	1.430 (4)
O10—C39	1.242 (4)	C26—C27	1.350 (5)
O11—C42	1.273 (3)	C26—H26	0.9300
O12—C44	1.273 (3)	C27—C28	1.390 (5)
N1—C7	1.286 (3)	C27—H27	0.9300
N1—N2	1.397 (3)	C28—C29	1.379 (5)
N2—C8	1.314 (4)	C28—H28	0.9300
N3—C16	1.302 (4)	C29—H29	0.9300
N3—C18	1.440 (6)	C30—H30	0.9300
N3—C17	1.460 (5)	C31—C32	1.508 (4)
N4—C30	1.293 (4)	C32—H32A	0.9700
N4—N5	1.396 (3)	C32—H32B	0.9700
N5—C31	1.313 (4)	C33—C34	1.385 (5)
N6—C39	1.297 (4)	C33—C38	1.392 (5)
N6—C40	1.444 (7)	C34—C35	1.357 (6)
N6—C41	1.459 (5)	C34—H34	0.9300
C1—C6	1.407 (4)	C35—C36	1.372 (6)
C1—C2	1.416 (4)	C35—H35	0.9300
C2—C3	1.412 (4)	C36—C37	1.376 (6)
C2—C7	1.422 (4)	C36—H36	0.9300
C3—C4	1.348 (4)	C37—C38	1.381 (6)
C3—H3	0.9300	C37—H37	0.9300
C4—C5	1.387 (5)	C38—H38	0.9300
C4—H4	0.9300	C39—H39	0.9300
C5—C6	1.377 (4)	C40—H40A	0.9600
C5—H5	0.9300	C40—H40B	0.9600
C6—H6	0.9300	C40—H40C	0.9600
C7—H7	0.9300	C41—H41A	0.9600
C8—C9	1.499 (4)	C41—H41B	0.9600
C9—H9A	0.9700	C41—H41C	0.9600
C9—H9B	0.9700	C42—C43	1.389 (4)
C10—C11	1.373 (6)	C42—C45	1.499 (4)
C10—C15	1.387 (5)	C43—C44	1.385 (4)
C11—C12	1.386 (7)	C43—H43	0.9300
C11—H11	0.9300	C44—C46	1.507 (4)
C12—C13	1.368 (8)	C45—H45A	0.9600
C12—H12	0.9300	C45—H45B	0.9600
C13—C14	1.359 (8)	C45—H45C	0.9600
C13—H13	0.9300	C46—H46A	0.9600
C14—C15	1.361 (7)	C46—H46B	0.9600
C14—H14	0.9300	C46—H46C	0.9600

N1—Co1—O1	96.28 (9)	H17B—C17—H17C	109.5
N1—Co1—O5	86.46 (9)	N3—C18—H18A	109.5
O1—Co1—O5	89.84 (9)	N3—C18—H18B	109.5
N1—Co1—O2	82.90 (9)	H18A—C18—H18B	109.5
O1—Co1—O2	177.76 (9)	N3—C18—H18C	109.5
O5—Co1—O2	92.19 (9)	H18A—C18—H18C	109.5
N1—Co1—O6	173.36 (10)	H18B—C18—H18C	109.5
O1—Co1—O6	89.93 (9)	O5—C19—C20	125.6 (3)
O5—Co1—O6	95.92 (9)	O5—C19—C22	114.6 (3)
O2—Co1—O6	90.80 (9)	C20—C19—C22	119.7 (3)
N1—Co1—O4	87.39 (10)	C19—C20—C21	124.9 (3)
O1—Co1—O4	88.98 (9)	C19—C20—H20	117.6
O5—Co1—O4	173.57 (9)	C21—C20—H20	117.6
O2—Co1—O4	88.91 (9)	O6—C21—C20	125.2 (3)
O6—Co1—O4	90.40 (9)	O6—C21—C23	115.6 (3)
N4—Co2—O7	96.11 (10)	C20—C21—C23	119.2 (3)
N4—Co2—O11	87.48 (9)	C19—C22—H22A	109.5
O7—Co2—O11	89.81 (9)	C19—C22—H22B	109.5
N4—Co2—O8	82.60 (10)	H22A—C22—H22B	109.5
O7—Co2—O8	178.12 (9)	C19—C22—H22C	109.5
O11—Co2—O8	91.49 (8)	H22A—C22—H22C	109.5
N4—Co2—O12	173.23 (10)	H22B—C22—H22C	109.5
O7—Co2—O12	89.72 (9)	C21—C23—H23A	109.5
O11—Co2—O12	95.99 (9)	C21—C23—H23B	109.5
O8—Co2—O12	91.49 (9)	H23A—C23—H23B	109.5
N4—Co2—O10	88.22 (10)	C21—C23—H23C	109.5
O7—Co2—O10	88.68 (9)	H23A—C23—H23C	109.5
O11—Co2—O10	175.27 (9)	H23B—C23—H23C	109.5
O8—Co2—O10	89.91 (9)	O7—C24—C29	117.2 (3)
O12—Co2—O10	88.49 (9)	O7—C24—C25	125.1 (3)
C1—O1—Co1	124.40 (19)	C29—C24—C25	117.7 (3)
C8—O2—Co1	109.99 (18)	C26—C25—C24	119.3 (3)
C10—O3—C9	118.1 (3)	C26—C25—C30	117.7 (3)
C16—O4—Co1	123.8 (2)	C24—C25—C30	123.0 (3)
C19—O5—Co1	123.6 (2)	C27—C26—C25	121.9 (3)
C21—O6—Co1	123.8 (2)	C27—C26—H26	119.1
C24—O7—Co2	124.7 (2)	C25—C26—H26	119.1
C31—O8—Co2	110.01 (18)	C26—C27—C28	119.1 (3)
C33—O9—C32	118.0 (3)	C26—C27—H27	120.5
C39—O10—Co2	120.1 (2)	C28—C27—H27	120.5
C42—O11—Co2	123.5 (2)	C29—C28—C27	121.3 (3)
C44—O12—Co2	123.55 (19)	C29—C28—H28	119.3
C7—N1—N2	119.1 (2)	C27—C28—H28	119.3
C7—N1—Co1	126.2 (2)	C28—C29—C24	120.7 (3)
N2—N1—Co1	114.58 (17)	C28—C29—H29	119.6
C8—N2—N1	108.2 (2)	C24—C29—H29	119.6
C16—N3—C18	120.7 (4)	N4—C30—C25	123.7 (3)
C16—N3—C17	122.4 (4)	N4—C30—H30	118.1
C18—N3—C17	116.9 (4)	C25—C30—H30	118.1
C30—N4—N5	117.9 (3)	O8—C31—N5	124.4 (3)
C30—N4—Co2	127.1 (2)	O8—C31—C32	119.8 (3)
N5—N4—Co2	115.03 (18)	N5—C31—C32	115.7 (3)
C31—N5—N4	107.9 (3)	O9—C32—C31	112.6 (3)
C39—N6—C40	119.2 (4)	O9—C32—H32A	109.1
C39—N6—C41	124.1 (4)	C31—C32—H32A	109.1
C40—N6—C41	116.6 (4)	O9—C32—H32B	109.1
O1—C1—C6	117.6 (3)	C31—C32—H32B	109.1
O1—C1—C2	124.9 (3)	H32A—C32—H32B	107.8
C6—C1—C2	117.5 (3)	O9—C33—C34	115.6 (3)
C3—C2—C1	118.8 (3)	O9—C33—C38	125.6 (3)
C3—C2—C7	117.9 (3)	C34—C33—C38	118.8 (3)
C1—C2—C7	123.2 (3)	C35—C34—C33	120.9 (4)
C4—C3—C2	122.5 (3)	C35—C34—H34	119.6
C4—C3—H3	118.7	C33—C34—H34	119.6
C2—C3—H3	118.7	C34—C35—C36	120.7 (4)
C3—C4—C5	118.9 (3)	C34—C35—H35	119.6
C3—C4—H4	120.5	C36—C35—H35	119.6
C5—C4—H4	120.5	C35—C36—C37	119.4 (4)
C6—C5—C4	120.9 (3)	C35—C36—H36	120.3
C6—C5—H5	119.6	C37—C36—H36	120.3
C4—C5—H5	119.6	C36—C37—C38	120.6 (4)
C5—C6—C1	121.4 (3)	C36—C37—H37	119.7
C5—C6—H6	119.3	C38—C37—H37	119.7
C1—C6—H6	119.3	C37—C38—C33	119.6 (4)
N1—C7—C2	124.3 (3)	C37—C38—H38	120.2
N1—C7—H7	117.9	C33—C38—H38	120.2
C2—C7—H7	117.9	O10—C39—N6	125.0 (3)
O2—C8—N2	124.2 (3)	O10—C39—H39	117.5
O2—C8—C9	119.1 (3)	N6—C39—H39	117.5
N2—C8—C9	116.6 (3)	N6—C40—H40A	109.5
O3—C9—C8	111.8 (3)	N6—C40—H40B	109.5
O3—C9—H9A	109.3	H40A—C40—H40B	109.5
C8—C9—H9A	109.3	N6—C40—H40C	109.5
O3—C9—H9B	109.3	H40A—C40—H40C	109.5
C8—C9—H9B	109.3	H40B—C40—H40C	109.5
H9A—C9—H9B	107.9	N6—C41—H41A	109.5
O3—C10—C11	125.8 (4)	N6—C41—H41B	109.5
O3—C10—C15	115.6 (4)	H41A—C41—H41B	109.5
C11—C10—C15	118.6 (4)	N6—C41—H41C	109.5
C10—C11—C12	119.5 (5)	H41A—C41—H41C	109.5
C10—C11—H11	120.3	H41B—C41—H41C	109.5
C12—C11—H11	120.3	O11—C42—C43	125.4 (3)
C13—C12—C11	120.7 (6)	O11—C42—C45	115.6 (3)
C13—C12—H12	119.6	C43—C42—C45	119.0 (3)
C11—C12—H12	119.6	C44—C43—C42	125.4 (3)
C14—C13—C12	119.8 (6)	C44—C43—H43	117.3
C14—C13—H13	120.1	C42—C43—H43	117.3
C12—C13—H13	120.1	O12—C44—C43	124.7 (3)
C13—C14—C15	120.0 (5)	O12—C44—C46	115.7 (3)
C13—C14—H14	120.0	C43—C44—C46	119.6 (3)
C15—C14—H14	120.0	C42—C45—H45A	109.5
C14—C15—C10	121.3 (5)	C42—C45—H45B	109.5
C14—C15—H15	119.4	H45A—C45—H45B	109.5
C10—C15—H15	119.4	C42—C45—H45C	109.5
O4—C16—N3	124.7 (4)	H45A—C45—H45C	109.5
O4—C16—H16	117.6	H45B—C45—H45C	109.5
N3—C16—H16	117.6	C44—C46—H46A	109.5
N3—C17—H17A	109.5	C44—C46—H46B	109.5
N3—C17—H17B	109.5	H46A—C46—H46B	109.5
H17A—C17—H17B	109.5	C44—C46—H46C	109.5
N3—C17—H17C	109.5	H46A—C46—H46C	109.5
H17A—C17—H17C	109.5	H46B—C46—H46C	109.5

N1—Co1—O1—C1	−8.9 (2)	C2—C3—C4—C5	0.3 (5)
O5—Co1—O1—C1	77.6 (2)	C3—C4—C5—C6	−0.1 (5)
O2—Co1—O1—C1	−77 (2)	C4—C5—C6—C1	0.7 (5)
O6—Co1—O1—C1	173.5 (2)	O1—C1—C6—C5	179.7 (3)
O4—Co1—O1—C1	−96.1 (2)	C2—C1—C6—C5	−1.5 (4)
N1—Co1—O2—C8	−1.88 (19)	N2—N1—C7—C2	179.0 (2)
O1—Co1—O2—C8	67 (2)	Co1—N1—C7—C2	−5.3 (4)
O5—Co1—O2—C8	−88.03 (19)	C3—C2—C7—N1	179.1 (3)
O6—Co1—O2—C8	176.01 (19)	C1—C2—C7—N1	−0.5 (4)
O4—Co1—O2—C8	85.62 (19)	Co1—O2—C8—N2	1.2 (4)
N1—Co1—O4—C16	155.5 (3)	Co1—O2—C8—C9	178.6 (2)
O1—Co1—O4—C16	−108.2 (3)	N1—N2—C8—O2	0.7 (4)
O5—Co1—O4—C16	172.4 (8)	N1—N2—C8—C9	−176.8 (2)
O2—Co1—O4—C16	72.5 (3)	C10—O3—C9—C8	68.4 (4)
O6—Co1—O4—C16	−18.3 (3)	O2—C8—C9—O3	41.5 (4)
N1—Co1—O5—C19	175.5 (2)	N2—C8—C9—O3	−140.8 (3)
O1—Co1—O5—C19	79.2 (2)	C9—O3—C10—C11	11.6 (6)
O2—Co1—O5—C19	−101.7 (2)	C9—O3—C10—C15	−168.2 (3)
O6—Co1—O5—C19	−10.7 (2)	O3—C10—C11—C12	179.1 (4)
O4—Co1—O5—C19	158.6 (8)	C15—C10—C11—C12	−1.0 (7)
N1—Co1—O6—C21	116.4 (8)	C10—C11—C12—C13	−1.0 (9)
O1—Co1—O6—C21	−84.2 (2)	C11—C12—C13—C14	2.8 (11)
O5—Co1—O6—C21	5.7 (2)	C12—C13—C14—C15	−2.4 (11)
O2—Co1—O6—C21	97.9 (2)	C13—C14—C15—C10	0.3 (9)
O4—Co1—O6—C21	−173.1 (2)	O3—C10—C15—C14	−178.7 (4)
N4—Co2—O7—C24	−6.2 (2)	C11—C10—C15—C14	1.4 (7)
O11—Co2—O7—C24	81.3 (2)	Co1—O4—C16—N3	−178.1 (3)
O8—Co2—O7—C24	−53 (3)	C18—N3—C16—O4	2.9 (7)
O12—Co2—O7—C24	177.3 (2)	C17—N3—C16—O4	−176.6 (4)
O10—Co2—O7—C24	−94.2 (2)	Co1—O5—C19—C20	9.2 (4)
N4—Co2—O8—C31	−1.66 (18)	Co1—O5—C19—C22	−172.6 (2)
O7—Co2—O8—C31	45 (3)	O5—C19—C20—C21	0.6 (5)
O11—Co2—O8—C31	−88.93 (19)	C22—C19—C20—C21	−177.6 (3)
O12—Co2—O8—C31	175.04 (19)	Co1—O6—C21—C20	1.4 (4)
O10—Co2—O8—C31	86.55 (19)	Co1—O6—C21—C23	−178.1 (2)
N4—Co2—O10—C39	130.0 (3)	C19—C20—C21—O6	−6.4 (5)
O7—Co2—O10—C39	−133.8 (3)	C19—C20—C21—C23	173.1 (3)
O11—Co2—O10—C39	154.7 (11)	Co2—O7—C24—C29	−178.3 (2)
O8—Co2—O10—C39	47.4 (3)	Co2—O7—C24—C25	4.1 (4)
O12—Co2—O10—C39	−44.1 (3)	O7—C24—C25—C26	179.8 (3)
N4—Co2—O11—C42	173.4 (2)	C29—C24—C25—C26	2.2 (4)
O7—Co2—O11—C42	77.2 (2)	O7—C24—C25—C30	0.9 (5)
O8—Co2—O11—C42	−104.1 (2)	C29—C24—C25—C30	−176.7 (3)
O12—Co2—O11—C42	−12.4 (2)	C24—C25—C26—C27	−0.9 (5)
O10—Co2—O11—C42	148.7 (11)	C30—C25—C26—C27	178.0 (3)
N4—Co2—O12—C44	131.4 (8)	C25—C26—C27—C28	−0.8 (6)
O7—Co2—O12—C44	−79.0 (2)	C26—C27—C28—C29	1.2 (6)
O11—Co2—O12—C44	10.8 (2)	C27—C28—C29—C24	0.1 (6)
O8—Co2—O12—C44	102.4 (2)	O7—C24—C29—C28	−179.6 (3)
O10—Co2—O12—C44	−167.7 (2)	C25—C24—C29—C28	−1.8 (5)
O1—Co1—N1—C7	8.6 (2)	N5—N4—C30—C25	179.3 (3)
O5—Co1—N1—C7	−80.8 (2)	Co2—N4—C30—C25	−2.5 (4)
O2—Co1—N1—C7	−173.5 (2)	C26—C25—C30—N4	179.3 (3)
O6—Co1—N1—C7	168.0 (7)	C24—C25—C30—N4	−1.8 (5)
O4—Co1—N1—C7	97.3 (2)	Co2—O8—C31—N5	0.7 (4)
O1—Co1—N1—N2	−175.55 (18)	Co2—O8—C31—C32	177.3 (2)
O5—Co1—N1—N2	95.01 (18)	N4—N5—C31—O8	1.2 (4)
O2—Co1—N1—N2	2.36 (18)	N4—N5—C31—C32	−175.6 (2)
O6—Co1—N1—N2	−16.2 (9)	C33—O9—C32—C31	72.5 (4)
O4—Co1—N1—N2	−86.87 (19)	O8—C31—C32—O9	39.5 (4)
C7—N1—N2—C8	173.9 (2)	N5—C31—C32—O9	−143.6 (3)
Co1—N1—N2—C8	−2.3 (3)	C32—O9—C33—C34	177.3 (3)
O7—Co2—N4—C30	5.5 (3)	C32—O9—C33—C38	−2.4 (5)
O11—Co2—N4—C30	−84.0 (2)	O9—C33—C34—C35	179.3 (4)
O8—Co2—N4—C30	−175.9 (3)	C38—C33—C34—C35	−1.0 (6)
O12—Co2—N4—C30	154.9 (7)	C33—C34—C35—C36	0.6 (7)
O10—Co2—N4—C30	94.0 (2)	C34—C35—C36—C37	0.2 (8)
O7—Co2—N4—N5	−176.23 (19)	C35—C36—C37—C38	−0.6 (8)
O11—Co2—N4—N5	94.23 (19)	C36—C37—C38—C33	0.2 (7)
O8—Co2—N4—N5	2.40 (18)	O9—C33—C38—C37	−179.7 (4)
O12—Co2—N4—N5	−26.9 (9)	C34—C33—C38—C37	0.6 (6)
O10—Co2—N4—N5	−87.75 (19)	Co2—O10—C39—N6	177.2 (3)
C30—N4—N5—C31	175.9 (3)	C40—N6—C39—O10	3.9 (7)
Co2—N4—N5—C31	−2.5 (3)	C41—N6—C39—O10	−178.7 (4)
Co1—O1—C1—C6	−175.2 (2)	Co2—O11—C42—C43	7.7 (4)
Co1—O1—C1—C2	6.1 (4)	Co2—O11—C42—C45	−173.2 (2)
O1—C1—C2—C3	−179.6 (3)	O11—C42—C43—C44	3.3 (5)
C6—C1—C2—C3	1.7 (4)	C45—C42—C43—C44	−175.8 (3)
O1—C1—C2—C7	0.1 (4)	Co2—O12—C44—C43	−4.0 (4)
C6—C1—C2—C7	−178.6 (3)	Co2—O12—C44—C46	177.8 (2)
C1—C2—C3—C4	−1.2 (4)	C42—C43—C44—O12	−5.2 (5)
C7—C2—C3—C4	179.1 (3)	C42—C43—C44—C46	172.8 (3)

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