4,6-Dibenzoyl­isophthalic acid acetone disolvate

Liu, S.; Ji, J.-X.; Wang, D.-D.; Zhu, H.-J.

doi:10.1107/S1600536806008671

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4,6-Dibenzoylisophthalic acid acetone disolvate

S. Liu, J.-X. Ji, D.-D. Wang and H.-J. Zhu

In the crystal structure of the title compound, C₂₂H₁₄O₆·2C₃H₆O, 4,6-dibenzoylisophthalic acid is linked with two acetone solvent molecules by strong intermolecular O—H

O hydrogen bonds. Weak intermolecular C—H

O hydrogen bonds may be effective in stabilizing the crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806008671/hk2013sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806008671/hk2013Isup2.hkl Contains datablock I

CCDC reference: 605088

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.078
wR factor = 0.188
Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         C1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         C6
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6

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

   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1985); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

4,6-dibenzoylisophthalic acid acetone disolvate top

Crystal data top

C₂₂H₁₄O₆·2C₃H₆O	Z = 2
M_r = 490.49	F(000) = 516
Triclinic, P1	D_x = 1.260 Mg m⁻³
Hall symbol: -P 1	Melting point: 590.15(2) K
a = 9.804 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.079 (2) Å	Cell parameters from 25 reflections
c = 12.251 (3) Å	θ = 10–13°
α = 102.81 (3)°	µ = 0.09 mm⁻¹
β = 93.23 (3)°	T = 293 K
γ = 92.81 (3)°	Block, colorless
V = 1292.9 (5) Å³	0.40 × 0.30 × 0.20 mm

Data collection top

Enraf–Nonius CAD-4 diffractometer	2541 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.063
Graphite monochromator	θ_max = 26.0°, θ_min = 1.7°
ω/2θ scans	h = 0→12
Absorption correction: ψ scan (North et al., 1968)	k = −13→13
T_min = 0.964, T_max = 0.982	l = −15→15
5363 measured reflections	3 standard reflections every 200 reflections
5051 independent reflections	intensity decay: 0.1%

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)] = 0.078	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.188	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.035P)² + 1.9999P] where P = (F_o² + 2F_c²)/3
5051 reflections	(Δ/σ)_max < 0.001
311 parameters	Δρ_max = 0.44 e Å⁻³
0 restraints	Δρ_min = −0.44 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
O1	0.6180 (4)	0.8409 (4)	0.5118 (4)	0.1154 (14)
O2	0.0361 (4)	0.1445 (3)	0.3309 (3)	0.1066 (13)
O3	0.0003 (3)	0.3607 (3)	0.8889 (3)	0.0712 (9)
O4	0.0110 (3)	0.2717 (3)	0.6133 (3)	0.0763 (9)
O5	0.1042 (3)	0.3559 (3)	0.4840 (2)	0.0776 (10)
H5D	0.0802	0.2884	0.4426	0.116*
O6	0.4144 (4)	0.8460 (3)	0.7504 (3)	0.0826 (10)
O7	0.4256 (3)	0.7073 (3)	0.5911 (2)	0.0782 (10)
H7B	0.4832	0.7583	0.5794	0.117*
O8	0.2232 (3)	0.8657 (3)	0.9627 (3)	0.0737 (9)
C1	0.6774 (5)	0.9397 (5)	0.5244 (5)	0.0788 (14)
C2	0.7662 (7)	0.9674 (6)	0.4385 (6)	0.132
H2A	0.7546	0.9010	0.3728	0.198*
H2B	0.8600	0.9759	0.4676	0.198*
H2C	0.7416	1.0434	0.4194	0.198*
C3	0.6652 (7)	1.0351 (7)	0.6240 (6)	0.137
H3A	0.6278	0.9987	0.6809	0.205*
H3B	0.6057	1.0956	0.6068	0.205*
H3C	0.7539	1.0745	0.6508	0.205*
C4	0.1535 (7)	0.1587 (6)	0.1725 (5)	0.123
H4A	0.2026	0.2292	0.2212	0.185*
H4B	0.0990	0.1858	0.1159	0.185*
H4C	0.2173	0.1019	0.1374	0.185*
C5	0.0041 (5)	−0.0284 (5)	0.1821 (4)	0.0942 (17)
H5A	−0.0402	−0.0661	0.2352	0.141*
H5B	0.0757	−0.0786	0.1511	0.141*
H5C	−0.0616	−0.0215	0.1230	0.141*
C6	0.0630 (5)	0.0959 (4)	0.2389 (4)	0.0731 (13)
C7	−0.4453 (5)	0.4152 (5)	0.6931 (4)	0.0787 (15)
H7A	−0.5360	0.4138	0.6658	0.094*
C8	−0.3476 (5)	0.4948 (5)	0.6635 (4)	0.0723 (13)
H8A	−0.3725	0.5475	0.6174	0.087*
C9	−0.2115 (4)	0.4949 (4)	0.7036 (4)	0.0611 (11)
H9A	−0.1455	0.5481	0.6842	0.073*
C10	−0.1747 (4)	0.4172 (3)	0.7713 (3)	0.0491 (10)
C11	−0.2754 (5)	0.3388 (4)	0.8018 (4)	0.0647 (12)
H11A	−0.2519	0.2867	0.8489	0.078*
C12	−0.4097 (5)	0.3394 (5)	0.7615 (5)	0.0790 (15)
H12A	−0.4765	0.2873	0.7816	0.095*
C13	−0.0303 (4)	0.4152 (4)	0.8166 (3)	0.0517 (10)
C14	0.0716 (4)	0.3561 (4)	0.5867 (3)	0.0537 (10)
C15	0.3793 (4)	0.7475 (4)	0.6907 (4)	0.0565 (10)
C16	0.0797 (4)	0.4946 (3)	0.7781 (3)	0.0484 (9)
C17	0.1235 (4)	0.4716 (3)	0.6689 (3)	0.0474 (9)
C18	0.2198 (4)	0.5555 (3)	0.6418 (3)	0.0496 (10)
H18A	0.2466	0.5425	0.5687	0.059*
C19	0.2760 (4)	0.6572 (4)	0.7205 (3)	0.0500 (10)
C20	0.2357 (4)	0.6782 (3)	0.8301 (3)	0.0506 (10)
C21	0.1360 (4)	0.5961 (4)	0.8569 (3)	0.0559 (10)
H21A	0.1072	0.6105	0.9294	0.067*
C22	0.2940 (4)	0.7817 (4)	0.9246 (3)	0.0543 (10)
C23	0.4344 (4)	0.7724 (3)	0.9749 (3)	0.0504 (10)
C24	0.5039 (4)	0.6652 (4)	0.9457 (4)	0.0602 (11)
H24A	0.4636	0.5976	0.8927	0.072*
C25	0.6338 (5)	0.6579 (4)	0.9954 (4)	0.0705 (13)
H25A	0.6802	0.5858	0.9759	0.085*
C26	0.6927 (5)	0.7583 (4)	1.0734 (4)	0.0740 (13)
H26A	0.7795	0.7541	1.1066	0.089*
C27	0.6246 (5)	0.8648 (4)	1.1028 (4)	0.0692 (13)
H27A	0.6655	0.9326	1.1552	0.083*
C28	0.4955 (4)	0.8711 (4)	1.0545 (3)	0.0591 (11)
H28A	0.4490	0.9428	1.0759	0.071*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.108 (3)	0.115 (3)	0.124 (3)	−0.039 (3)	0.035 (3)	0.032 (3)
O2	0.117 (3)	0.102 (3)	0.079 (3)	−0.016 (2)	0.030 (2)	−0.025 (2)
O3	0.066 (2)	0.085 (2)	0.075 (2)	0.0052 (16)	0.0162 (16)	0.0403 (18)
O4	0.095 (2)	0.0562 (18)	0.074 (2)	−0.0142 (17)	0.0376 (18)	0.0033 (16)
O5	0.108 (3)	0.071 (2)	0.0476 (18)	−0.0217 (18)	0.0190 (17)	0.0030 (15)
O6	0.108 (3)	0.0601 (19)	0.075 (2)	−0.0229 (18)	0.0317 (19)	0.0040 (17)
O7	0.087 (2)	0.079 (2)	0.065 (2)	−0.0221 (17)	0.0358 (17)	0.0064 (16)
O8	0.068 (2)	0.0653 (19)	0.080 (2)	0.0164 (16)	0.0136 (17)	−0.0045 (16)
C1	0.057 (3)	0.091 (4)	0.091 (4)	0.003 (3)	0.013 (3)	0.026 (3)
C2	0.132	0.132	0.132	0.008	0.009	0.030
C3	0.137	0.137	0.137	0.009	0.009	0.031
C4	0.123	0.123	0.123	0.008	0.009	0.028
C5	0.094 (4)	0.086 (4)	0.087 (4)	−0.017 (3)	0.016 (3)	−0.011 (3)
C6	0.069 (3)	0.068 (3)	0.077 (3)	0.000 (2)	0.021 (3)	0.002 (3)
C7	0.051 (3)	0.096 (4)	0.079 (4)	0.009 (3)	0.016 (3)	−0.005 (3)
C8	0.066 (3)	0.090 (3)	0.065 (3)	0.021 (3)	0.015 (2)	0.019 (3)
C9	0.056 (3)	0.067 (3)	0.064 (3)	0.003 (2)	0.020 (2)	0.019 (2)
C10	0.055 (2)	0.046 (2)	0.047 (2)	0.0000 (18)	0.0203 (19)	0.0077 (18)
C11	0.067 (3)	0.059 (3)	0.069 (3)	−0.003 (2)	0.026 (2)	0.013 (2)
C12	0.056 (3)	0.082 (4)	0.096 (4)	−0.011 (3)	0.026 (3)	0.011 (3)
C13	0.057 (3)	0.051 (2)	0.049 (2)	0.0017 (19)	0.018 (2)	0.0115 (19)
C14	0.055 (2)	0.049 (2)	0.057 (3)	0.0048 (19)	0.019 (2)	0.008 (2)
C15	0.060 (3)	0.056 (3)	0.056 (3)	0.000 (2)	0.010 (2)	0.017 (2)
C16	0.045 (2)	0.051 (2)	0.051 (2)	0.0014 (18)	0.0129 (18)	0.0136 (19)
C17	0.046 (2)	0.050 (2)	0.048 (2)	0.0030 (18)	0.0140 (18)	0.0124 (18)
C18	0.050 (2)	0.053 (2)	0.046 (2)	0.0034 (18)	0.0171 (18)	0.0107 (19)
C19	0.047 (2)	0.052 (2)	0.052 (2)	0.0023 (18)	0.0148 (19)	0.0119 (19)
C20	0.049 (2)	0.051 (2)	0.052 (2)	0.0023 (18)	0.0114 (19)	0.0097 (19)
C21	0.059 (3)	0.059 (3)	0.050 (2)	0.005 (2)	0.017 (2)	0.009 (2)
C22	0.060 (3)	0.048 (2)	0.055 (3)	0.002 (2)	0.021 (2)	0.0078 (19)
C23	0.053 (2)	0.047 (2)	0.049 (2)	0.0004 (18)	0.0151 (19)	0.0044 (18)
C24	0.061 (3)	0.053 (2)	0.061 (3)	−0.003 (2)	0.015 (2)	0.001 (2)
C25	0.058 (3)	0.066 (3)	0.085 (3)	0.012 (2)	0.018 (3)	0.007 (3)
C26	0.053 (3)	0.073 (3)	0.093 (4)	−0.004 (2)	0.009 (3)	0.012 (3)
C27	0.067 (3)	0.059 (3)	0.076 (3)	−0.014 (2)	0.006 (3)	0.006 (2)
C28	0.063 (3)	0.047 (2)	0.065 (3)	−0.002 (2)	0.019 (2)	0.004 (2)

Geometric parameters (Å, º) top

O1—C1	1.190 (6)	C9—C10	1.369 (5)
O2—C6	1.187 (5)	C9—H9A	0.9300
O3—C13	1.210 (4)	C10—C11	1.404 (5)
O4—C14	1.199 (4)	C10—C13	1.493 (6)
O5—C14	1.316 (4)	C11—C12	1.381 (6)
O5—H5D	0.8200	C11—H11A	0.9300
O6—C15	1.193 (5)	C12—H12A	0.9300
O7—C15	1.318 (5)	C13—C16	1.520 (5)
O7—H7B	0.8200	C14—C17	1.489 (5)
O8—C22	1.214 (4)	C15—C19	1.505 (5)
C1—C3	1.442 (8)	C16—C21	1.377 (5)
C1—C2	1.476 (7)	C16—C17	1.401 (5)
C2—H2A	0.9600	C17—C18	1.397 (5)
C2—H2B	0.9600	C18—C19	1.378 (5)
C2—H2C	0.9600	C18—H18A	0.9300
C3—H3A	0.9600	C19—C20	1.394 (5)
C3—H3B	0.9600	C20—C21	1.405 (5)
C3—H3C	0.9600	C20—C22	1.501 (5)
C4—C6	1.485 (7)	C21—H21A	0.9300
C4—H4A	0.9600	C22—C23	1.494 (6)
C4—H4B	0.9600	C23—C28	1.379 (5)
C4—H4C	0.9600	C23—C24	1.386 (5)
C5—C6	1.471 (6)	C24—C25	1.394 (6)
C5—H5A	0.9600	C24—H24A	0.9300
C5—H5B	0.9600	C25—C26	1.374 (6)
C5—H5C	0.9600	C25—H25A	0.9300
C7—C12	1.355 (7)	C26—C27	1.372 (6)
C7—C8	1.388 (6)	C26—H26A	0.9300
C7—H7A	0.9300	C27—C28	1.379 (6)
C8—C9	1.395 (6)	C27—H27A	0.9300
C8—H8A	0.9300	C28—H28A	0.9300

C14—O5—H5D	109.5	C11—C12—H12A	119.7
C15—O7—H7B	109.5	O3—C13—C10	122.5 (3)
O1—C1—C3	120.9 (5)	O3—C13—C16	118.9 (4)
O1—C1—C2	120.8 (5)	C10—C13—C16	118.4 (3)
C3—C1—C2	118.4 (5)	O4—C14—O5	124.4 (4)
C1—C2—H2A	109.5	O4—C14—C17	123.0 (4)
C1—C2—H2B	109.5	O5—C14—C17	112.6 (3)
H2A—C2—H2B	109.5	O6—C15—O7	123.5 (4)
C1—C2—H2C	109.5	O6—C15—C19	123.6 (4)
H2A—C2—H2C	109.5	O7—C15—C19	112.9 (4)
H2B—C2—H2C	109.5	C21—C16—C17	119.6 (3)
C1—C3—H3A	109.5	C21—C16—C13	116.4 (3)
C1—C3—H3B	109.5	C17—C16—C13	124.0 (3)
H3A—C3—H3B	109.5	C18—C17—C16	118.7 (3)
C1—C3—H3C	109.5	C18—C17—C14	121.8 (3)
H3A—C3—H3C	109.5	C16—C17—C14	119.4 (3)
H3B—C3—H3C	109.5	C19—C18—C17	121.8 (3)
C6—C4—H4A	109.5	C19—C18—H18A	119.1
C6—C4—H4B	109.5	C17—C18—H18A	119.1
H4A—C4—H4B	109.5	C18—C19—C20	119.6 (3)
C6—C4—H4C	109.5	C18—C19—C15	121.5 (3)
H4A—C4—H4C	109.5	C20—C19—C15	118.9 (4)
H4B—C4—H4C	109.5	C19—C20—C21	118.8 (4)
C6—C5—H5A	109.5	C19—C20—C22	124.7 (3)
C6—C5—H5B	109.5	C21—C20—C22	116.4 (3)
H5A—C5—H5B	109.5	C16—C21—C20	121.5 (4)
C6—C5—H5C	109.5	C16—C21—H21A	119.3
H5A—C5—H5C	109.5	C20—C21—H21A	119.3
H5B—C5—H5C	109.5	O8—C22—C23	121.9 (4)
O2—C6—C5	121.9 (5)	O8—C22—C20	119.5 (4)
O2—C6—C4	122.1 (5)	C23—C22—C20	118.4 (3)
C5—C6—C4	116.0 (5)	C28—C23—C24	118.9 (4)
C12—C7—C8	120.5 (5)	C28—C23—C22	119.6 (4)
C12—C7—H7A	119.7	C24—C23—C22	121.5 (4)
C8—C7—H7A	119.7	C23—C24—C25	120.4 (4)
C7—C8—C9	119.3 (5)	C23—C24—H24A	119.8
C7—C8—H8A	120.3	C25—C24—H24A	119.8
C9—C8—H8A	120.3	C26—C25—C24	119.3 (4)
C10—C9—C8	120.4 (4)	C26—C25—H25A	120.3
C10—C9—H9A	119.8	C24—C25—H25A	120.3
C8—C9—H9A	119.8	C27—C26—C25	120.6 (5)
C9—C10—C11	119.4 (4)	C27—C26—H26A	119.7
C9—C10—C13	122.0 (3)	C25—C26—H26A	119.7
C11—C10—C13	118.6 (4)	C26—C27—C28	119.9 (4)
C12—C11—C10	119.7 (5)	C26—C27—H27A	120.1
C12—C11—H11A	120.2	C28—C27—H27A	120.1
C10—C11—H11A	120.2	C27—C28—C23	120.9 (4)
C7—C12—C11	120.7 (5)	C27—C28—H28A	119.6
C7—C12—H12A	119.7	C23—C28—H28A	119.6

C12—C7—C8—C9	0.9 (7)	O6—C15—C19—C18	167.8 (4)
C7—C8—C9—C10	0.1 (6)	O7—C15—C19—C18	−11.3 (6)
C8—C9—C10—C11	−1.1 (6)	O6—C15—C19—C20	−11.4 (6)
C8—C9—C10—C13	−179.6 (4)	O7—C15—C19—C20	169.5 (4)
C9—C10—C11—C12	1.2 (6)	C18—C19—C20—C21	−1.4 (6)
C13—C10—C11—C12	179.7 (4)	C15—C19—C20—C21	177.9 (4)
C8—C7—C12—C11	−0.9 (7)	C18—C19—C20—C22	177.0 (4)
C10—C11—C12—C7	−0.2 (7)	C15—C19—C20—C22	−3.8 (6)
C9—C10—C13—O3	169.0 (4)	C17—C16—C21—C20	0.6 (6)
C11—C10—C13—O3	−9.4 (6)	C13—C16—C21—C20	−178.2 (4)
C9—C10—C13—C16	−5.0 (5)	C19—C20—C21—C16	1.3 (6)
C11—C10—C13—C16	176.5 (3)	C22—C20—C21—C16	−177.1 (4)
O3—C13—C16—C21	−64.4 (5)	C19—C20—C22—O8	110.9 (5)
C10—C13—C16—C21	109.8 (4)	C21—C20—C22—O8	−70.7 (5)
O3—C13—C16—C17	116.8 (5)	C19—C20—C22—C23	−74.1 (5)
C10—C13—C16—C17	−68.9 (5)	C21—C20—C22—C23	104.3 (4)
C21—C16—C17—C18	−2.5 (6)	O8—C22—C23—C28	−11.1 (6)
C13—C16—C17—C18	176.2 (4)	C20—C22—C23—C28	174.0 (3)
C21—C16—C17—C14	174.7 (4)	O8—C22—C23—C24	167.2 (4)
C13—C16—C17—C14	−6.6 (6)	C20—C22—C23—C24	−7.8 (5)
O4—C14—C17—C18	164.9 (4)	C28—C23—C24—C25	−0.6 (6)
O5—C14—C17—C18	−12.7 (5)	C22—C23—C24—C25	−178.8 (4)
O4—C14—C17—C16	−12.2 (6)	C23—C24—C25—C26	−0.2 (7)
O5—C14—C17—C16	170.2 (4)	C24—C25—C26—C27	0.2 (7)
C16—C17—C18—C19	2.5 (6)	C25—C26—C27—C28	0.6 (7)
C14—C17—C18—C19	−174.7 (4)	C26—C27—C28—C23	−1.4 (7)
C17—C18—C19—C20	−0.5 (6)	C24—C23—C28—C27	1.4 (6)
C17—C18—C19—C15	−179.8 (4)	C22—C23—C28—C27	179.7 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5D···O2	0.82	1.87	2.685 (5)	171
O7—H7B···O1	0.82	1.90	2.695 (5)	163
C9—H9A···O5ⁱ	0.93	2.56	3.303 (5)	137
C18—H18A···O7	0.93	2.43	2.749 (5)	100
C21—H21A···O3ⁱⁱ	0.93	2.48	3.403 (5)	172
C26—H26A···O3ⁱⁱⁱ	0.93	2.56	3.393 (6)	149

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

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