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In the title compound, C23H16N2O3·CH4O, the N—N bond distance in the pyrazole ring, which is planar within 0.008 Å, is 1.3634 (18) Å. The crystal packing is stabilized by O—H...O, O—H...N and C—H...O intermolecular hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804034348/cv6438sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804034348/cv6438Isup2.hkl
Contains datablock I

CCDC reference: 263671

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.043
  • wR factor = 0.079
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 Perc. PLAT128_ALERT_4_C Non-standard setting of Space group Pbca .... Pcab PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18 PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C18 -C23 1.36 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O
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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2003).

4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid methanol solvate top
Crystal data top
C23H16N2O3·CH4OF(000) = 1680
Mr = 400.42Dx = 1.265 Mg m3
Orthorhombic, PcabMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2bc 2acCell parameters from 8043 reflections
a = 10.8731 (9) Åθ = 2.0–24.5°
b = 18.7861 (14) ŵ = 0.09 mm1
c = 20.5836 (19) ÅT = 293 K
V = 4204.5 (6) Å3Prism, colorless
Z = 80.50 × 0.33 × 0.21 mm
Data collection top
Stoe IPDS-II
diffractometer
3914 independent reflections
Radiation source: sealed X-ray tube1743 reflections with I > 2σ(I)
Plane graphite monochromatorRint = 0.099
Detector resolution: 6.67 pixels mm-1θmax = 25.5°, θmin = 2.0°
ω scansh = 1313
Absorption correction: integration
(X-RED; Stoe & Cie, 2002)
k = 2222
Tmin = 0.965, Tmax = 0.984l = 2424
27164 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0154P)2]
where P = (Fo2 + 2Fc2)/3
3914 reflections(Δ/σ)max < 0.001
327 parametersΔρmax = 0.11 e Å3
417 restraintsΔρmin = 0.20 e Å3
Special details top

Experimental. Experiments were followed by thin layer chromatography using a DC Alufolien Kieselgel 60 F254 Merck and Camag TLC lamp (254/366 nm). After completion of the reactions, solvents were evaporated with a rotary evaporator (Buchi RE model 111). The melting point was determined on an Electrothermal 9200 apparatus and is uncorrected. Microanalysis was performed with a Carlo Erba Elemental Analyser Model 1108.

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
xyzUiso*/UeqOcc. (<1)
O10.31931 (15)0.16088 (9)0.01148 (6)0.0829 (5)
O2A0.4548 (13)0.0740 (7)0.0159 (5)0.081 (3)0.509 (11)
H2A0.43470.06810.02220.122*0.509 (11)
O2B0.4315 (16)0.0629 (8)0.0219 (6)0.115 (5)0.491 (11)
H2B0.41290.05640.01630.173*0.491 (11)
O30.21399 (15)0.26963 (10)0.16199 (6)0.0878 (6)
O40.39288 (18)0.03190 (9)0.09865 (7)0.0975 (6)
H40.42970.00410.11000.146*
N10.48907 (16)0.11614 (10)0.20537 (7)0.0573 (5)
N20.48245 (16)0.08894 (10)0.14406 (7)0.0609 (5)
C10.42035 (18)0.13814 (12)0.11104 (8)0.0530 (5)
C20.38444 (18)0.19565 (11)0.14977 (8)0.0526 (5)
C30.43055 (19)0.17899 (12)0.21078 (8)0.0537 (5)
C40.3884 (2)0.12443 (14)0.04116 (9)0.0606 (6)
C50.3098 (2)0.25859 (12)0.13308 (9)0.0574 (6)
C60.3535 (2)0.30809 (12)0.08170 (9)0.0542 (5)
C70.2708 (2)0.35376 (14)0.05310 (10)0.0796 (7)
H70.18860.35310.06570.096*
C80.3097 (3)0.40072 (16)0.00547 (12)0.1021 (9)
H80.25370.43110.01440.123*
C90.4299 (3)0.40219 (16)0.01208 (12)0.1001 (9)
H90.45550.43390.04400.120*
C100.5141 (2)0.35795 (14)0.01620 (11)0.0860 (8)
H100.59660.36010.00440.103*
C110.4743 (2)0.30956 (13)0.06292 (9)0.0658 (6)
H110.53010.27800.08150.079*
C120.4252 (2)0.21998 (13)0.27227 (9)0.0596 (6)
C13A0.4835 (7)0.2870 (4)0.2712 (4)0.078 (2)0.509 (11)
H13A0.52220.30340.23380.093*0.509 (11)
C14A0.4815 (7)0.3278 (5)0.3275 (4)0.096 (3)0.509 (11)
H14A0.52240.37130.32890.115*0.509 (11)
C15A0.4201 (13)0.3042 (7)0.3804 (5)0.096 (3)0.509 (11)
H15A0.42000.33130.41820.115*0.509 (11)
C16A0.3584 (12)0.2413 (7)0.3788 (5)0.100 (4)0.509 (11)
H16A0.31460.22650.41520.120*0.509 (11)
C17A0.3598 (11)0.1992 (7)0.3237 (5)0.096 (4)0.509 (11)
H17A0.31560.15680.32250.115*0.509 (11)
C13B0.5215 (8)0.2546 (6)0.2994 (4)0.111 (3)0.491 (11)
H13B0.59650.25580.27770.133*0.491 (11)
C14B0.5100 (9)0.2885 (7)0.3595 (5)0.129 (4)0.491 (11)
H14B0.57500.31520.37600.154*0.491 (11)
C15B0.4043 (15)0.2824 (9)0.3934 (6)0.104 (4)0.491 (11)
H15B0.39920.30270.43460.124*0.491 (11)
C16B0.3050 (11)0.2474 (8)0.3689 (6)0.104 (4)0.491 (11)
H16B0.23050.24630.39110.125*0.491 (11)
C17B0.3196 (10)0.2132 (7)0.3092 (5)0.075 (3)0.491 (11)
H17B0.25590.18480.29360.090*0.491 (11)
C180.5503 (2)0.07337 (13)0.25426 (8)0.0567 (6)
C190.6554 (2)0.09568 (15)0.28198 (10)0.0820 (8)
H190.68930.13950.27110.098*
C200.7120 (3)0.0518 (2)0.32709 (11)0.0998 (10)
H200.78530.06610.34630.120*
C210.6621 (3)0.0111 (2)0.34331 (12)0.1005 (10)
H210.70110.04000.37360.121*
C220.5557 (3)0.03254 (16)0.31578 (13)0.1071 (10)
H220.52170.07620.32720.129*
C230.4968 (2)0.01023 (15)0.27060 (10)0.0836 (8)
H230.42280.00380.25190.100*
C240.2783 (3)0.03358 (17)0.12805 (13)0.1319 (12)
H24A0.22400.06320.10320.158*
H24B0.24550.01380.13020.158*
H24C0.28610.05250.17120.158*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0996 (13)0.0888 (14)0.0604 (9)0.0237 (10)0.0226 (9)0.0088 (8)
O2A0.107 (4)0.096 (6)0.041 (3)0.048 (4)0.019 (3)0.011 (3)
O2B0.227 (14)0.070 (4)0.050 (4)0.032 (6)0.024 (5)0.021 (3)
O30.0782 (12)0.1154 (15)0.0699 (9)0.0314 (11)0.0202 (9)0.0148 (9)
O40.1532 (17)0.0812 (14)0.0583 (9)0.0352 (12)0.0283 (10)0.0170 (9)
N10.0821 (13)0.0504 (12)0.0393 (8)0.0045 (11)0.0006 (8)0.0001 (8)
N20.0861 (13)0.0552 (12)0.0414 (9)0.0037 (11)0.0020 (9)0.0068 (8)
C10.0639 (15)0.0535 (15)0.0414 (10)0.0017 (12)0.0005 (10)0.0003 (10)
C20.0590 (14)0.0529 (15)0.0458 (11)0.0036 (12)0.0016 (10)0.0009 (10)
C30.0644 (14)0.0513 (15)0.0454 (11)0.0025 (13)0.0057 (10)0.0002 (10)
C40.0742 (17)0.0600 (18)0.0475 (12)0.0002 (14)0.0016 (12)0.0046 (12)
C50.0584 (15)0.0668 (17)0.0469 (11)0.0088 (13)0.0003 (11)0.0096 (11)
C60.0576 (14)0.0561 (15)0.0490 (11)0.0079 (12)0.0011 (10)0.0058 (10)
C70.0772 (17)0.088 (2)0.0735 (15)0.0194 (15)0.0024 (13)0.0127 (14)
C80.112 (2)0.102 (2)0.0921 (18)0.019 (2)0.0043 (18)0.0299 (17)
C90.110 (2)0.105 (2)0.0859 (17)0.001 (2)0.0052 (17)0.0340 (16)
C100.0803 (19)0.092 (2)0.0861 (16)0.0110 (16)0.0051 (14)0.0147 (15)
C110.0663 (16)0.0659 (17)0.0653 (13)0.0042 (13)0.0022 (12)0.0004 (12)
C120.0681 (16)0.0618 (17)0.0487 (12)0.0052 (13)0.0032 (11)0.0066 (11)
C13A0.093 (5)0.081 (5)0.060 (4)0.012 (4)0.010 (3)0.021 (3)
C14A0.099 (5)0.098 (6)0.091 (5)0.009 (4)0.006 (4)0.045 (4)
C15A0.117 (8)0.110 (7)0.059 (6)0.032 (5)0.006 (4)0.033 (5)
C16A0.150 (10)0.114 (7)0.036 (4)0.008 (7)0.014 (6)0.002 (4)
C17A0.155 (9)0.086 (6)0.047 (4)0.010 (6)0.020 (5)0.012 (4)
C13B0.096 (5)0.152 (9)0.085 (5)0.024 (5)0.009 (4)0.057 (5)
C14B0.124 (6)0.171 (10)0.091 (6)0.007 (7)0.001 (5)0.072 (6)
C15B0.140 (7)0.129 (12)0.041 (4)0.011 (8)0.003 (4)0.016 (6)
C16B0.122 (7)0.129 (7)0.062 (5)0.017 (7)0.017 (5)0.012 (4)
C17B0.099 (5)0.082 (6)0.045 (4)0.001 (5)0.009 (4)0.001 (4)
C180.0705 (16)0.0587 (16)0.0409 (10)0.0073 (13)0.0028 (11)0.0025 (11)
C190.089 (2)0.100 (2)0.0569 (13)0.0157 (17)0.0140 (13)0.0052 (14)
C200.098 (2)0.138 (3)0.0636 (16)0.012 (2)0.0204 (15)0.0026 (18)
C210.122 (3)0.114 (3)0.0654 (17)0.045 (2)0.0066 (17)0.0112 (18)
C220.143 (3)0.080 (2)0.0984 (19)0.005 (2)0.0070 (19)0.0362 (17)
C230.103 (2)0.071 (2)0.0767 (15)0.0042 (17)0.0151 (14)0.0182 (13)
C240.169 (3)0.128 (3)0.100 (2)0.052 (3)0.027 (2)0.0036 (19)
Geometric parameters (Å, º) top
O1—C41.186 (2)C13A—C14A1.390 (7)
O2A—C41.300 (6)C13A—H13A0.9300
O2A—H2A0.8200C14A—C15A1.351 (9)
O2B—C41.308 (8)C14A—H14A0.9300
O2B—H2B0.8200C15A—C16A1.359 (11)
O3—C51.218 (2)C15A—H15A0.9300
O4—C241.385 (3)C16A—C17A1.383 (9)
O4—H40.8200C16A—H16A0.9300
N1—C31.346 (2)C17A—H17A0.9300
N1—N21.3634 (18)C13B—C14B1.397 (8)
N1—C181.449 (2)C13B—H13B0.9300
N2—C11.331 (2)C14B—C15B1.350 (11)
C1—C21.398 (3)C14B—H14B0.9300
C1—C41.502 (3)C15B—C16B1.361 (12)
C2—C31.388 (2)C15B—H15B0.9300
C2—C51.475 (3)C16B—C17B1.397 (10)
C3—C121.483 (3)C16B—H16B0.9300
C5—C61.486 (3)C17B—H17B0.9300
C6—C111.369 (3)C18—C191.345 (3)
C6—C71.376 (3)C18—C231.363 (3)
C7—C81.385 (3)C19—C201.386 (3)
C7—H70.9300C19—H190.9300
C8—C91.356 (3)C20—C211.342 (4)
C8—H80.9300C20—H200.9300
C9—C101.367 (3)C21—C221.350 (4)
C9—H90.9300C21—H210.9300
C10—C111.392 (3)C22—C231.385 (3)
C10—H100.9300C22—H220.9300
C11—H110.9300C23—H230.9300
C12—C17A1.333 (9)C24—H24A0.9600
C12—C13B1.353 (7)C24—H24B0.9600
C12—C17B1.383 (9)C24—H24C0.9600
C12—C13A1.410 (6)
C4—O2A—H2A109.5C12—C13A—H13A120.9
C4—O2B—H2B109.5C15A—C14A—C13A119.8 (6)
C24—O4—H4109.5C15A—C14A—H14A120.1
C3—N1—N2112.36 (15)C13A—C14A—H14A120.1
C3—N1—C18130.22 (16)C14A—C15A—C16A120.7 (7)
N2—N1—C18117.33 (18)C14A—C15A—H15A119.7
C1—N2—N1103.84 (16)C16A—C15A—H15A119.7
N2—C1—C2112.77 (15)C15A—C16A—C17A120.8 (8)
N2—C1—C4119.16 (19)C15A—C16A—H16A119.6
C2—C1—C4127.9 (2)C17A—C16A—H16A119.6
C3—C2—C1103.93 (18)C12—C17A—C16A119.3 (9)
C3—C2—C5126.19 (18)C12—C17A—H17A120.4
C1—C2—C5129.81 (17)C16A—C17A—H17A120.4
N1—C3—C2107.07 (17)C12—C13B—C14B121.0 (6)
N1—C3—C12123.02 (17)C12—C13B—H13B119.5
C2—C3—C12129.9 (2)C14B—C13B—H13B119.5
O1—C4—O2A124.5 (4)C15B—C14B—C13B119.7 (8)
O1—C4—O2B125.5 (5)C15B—C14B—H14B120.1
O1—C4—C1122.7 (2)C13B—C14B—H14B120.1
O2A—C4—C1112.3 (4)C14B—C15B—C16B121.6 (8)
O2B—C4—C1111.0 (5)C14B—C15B—H15B119.2
O3—C5—C2119.6 (2)C16B—C15B—H15B119.2
O3—C5—C6121.0 (2)C15B—C16B—C17B117.3 (9)
C2—C5—C6119.45 (19)C15B—C16B—H16B121.3
C11—C6—C7119.6 (2)C17B—C16B—H16B121.3
C11—C6—C5121.3 (2)C12—C17B—C16B122.4 (8)
C7—C6—C5119.1 (2)C12—C17B—H17B118.8
C6—C7—C8120.0 (2)C16B—C17B—H17B118.8
C6—C7—H7120.0C19—C18—C23121.9 (2)
C8—C7—H7120.0C19—C18—N1120.8 (2)
C9—C8—C7119.8 (3)C23—C18—N1117.3 (2)
C9—C8—H8120.1C18—C19—C20118.4 (3)
C7—C8—H8120.1C18—C19—H19120.8
C8—C9—C10121.3 (3)C20—C19—H19120.8
C8—C9—H9119.3C21—C20—C19120.7 (3)
C10—C9—H9119.3C21—C20—H20119.6
C9—C10—C11118.9 (2)C19—C20—H20119.6
C9—C10—H10120.6C20—C21—C22120.3 (3)
C11—C10—H10120.6C20—C21—H21119.8
C6—C11—C10120.4 (2)C22—C21—H21119.8
C6—C11—H11119.8C21—C22—C23120.3 (3)
C10—C11—H11119.8C21—C22—H22119.9
C17A—C12—C13B103.0 (5)C23—C22—H22119.9
C13B—C12—C17B117.4 (6)C18—C23—C22118.3 (3)
C17A—C12—C13A120.9 (6)C18—C23—H23120.9
C17B—C12—C13A117.7 (6)C22—C23—H23120.9
C17A—C12—C3123.1 (6)O4—C24—H24A109.5
C13B—C12—C3124.8 (4)O4—C24—H24B109.5
C17B—C12—C3117.0 (5)H24A—C24—H24B109.5
C13A—C12—C3115.7 (3)O4—C24—H24C109.5
C14A—C13A—C12118.2 (5)H24A—C24—H24C109.5
C14A—C13A—H13A120.9H24B—C24—H24C109.5
C3—N1—N2—C11.6 (2)C2—C3—C12—C13B106.5 (8)
C18—N1—N2—C1178.68 (18)N1—C3—C12—C17B98.5 (6)
N1—N2—C1—C21.3 (2)C2—C3—C12—C17B83.9 (6)
N1—N2—C1—C4176.51 (17)N1—C3—C12—C13A116.2 (5)
N2—C1—C2—C30.6 (2)C2—C3—C12—C13A61.5 (5)
C4—C1—C2—C3175.28 (19)C17A—C12—C13A—C14A6.4 (8)
N2—C1—C2—C5176.6 (2)C13B—C12—C13A—C14A65.5 (7)
C4—C1—C2—C51.8 (4)C17B—C12—C13A—C14A35.0 (7)
N2—N1—C3—C21.3 (2)C3—C12—C13A—C14A179.9 (4)
C18—N1—C3—C2177.9 (2)C12—C13A—C14A—C15A2.9 (11)
N2—N1—C3—C12179.42 (19)C13A—C14A—C15A—C16A1.0 (18)
C18—N1—C3—C124.0 (4)C14A—C15A—C16A—C17A2 (2)
C1—C2—C3—N10.4 (2)C13B—C12—C17A—C16A32.7 (10)
C5—C2—C3—N1177.7 (2)C17B—C12—C17A—C16A96 (2)
C1—C2—C3—C12178.4 (2)C13A—C12—C17A—C16A5.8 (11)
C5—C2—C3—C124.3 (4)C3—C12—C17A—C16A178.9 (7)
N2—C1—C4—O1169.3 (2)C15A—C16A—C17A—C121.7 (17)
C2—C1—C4—O15.1 (4)C17A—C12—C13B—C14B28.6 (9)
N2—C1—C4—O2A18.0 (9)C17B—C12—C13B—C14B6.6 (9)
C2—C1—C4—O2A167.6 (9)C13A—C12—C13B—C14B94.5 (10)
N2—C1—C4—O2B1.4 (11)C3—C12—C13B—C14B176.2 (5)
C2—C1—C4—O2B175.8 (10)C12—C13B—C14B—C15B5.0 (13)
C3—C2—C5—O356.6 (3)C13B—C14B—C15B—C16B4 (2)
C1—C2—C5—O3119.9 (2)C14B—C15B—C16B—C17B5 (2)
C3—C2—C5—C6122.6 (2)C17A—C12—C17B—C16B67 (2)
C1—C2—C5—C660.8 (3)C13B—C12—C17B—C16B7.6 (12)
O3—C5—C6—C11159.9 (2)C13A—C12—C17B—C16B37.3 (11)
C2—C5—C6—C1119.4 (3)C3—C12—C17B—C16B178.1 (8)
O3—C5—C6—C719.5 (3)C15B—C16B—C17B—C126.6 (18)
C2—C5—C6—C7161.29 (19)C3—N1—C18—C1968.8 (3)
C11—C6—C7—C80.2 (3)N2—N1—C18—C19114.7 (2)
C5—C6—C7—C8179.5 (2)C3—N1—C18—C23111.2 (3)
C6—C7—C8—C91.0 (4)N2—N1—C18—C2365.3 (2)
C7—C8—C9—C100.2 (4)C23—C18—C19—C201.8 (3)
C8—C9—C10—C111.4 (4)N1—C18—C19—C20178.2 (2)
C7—C6—C11—C101.4 (3)C18—C19—C20—C210.8 (4)
C5—C6—C11—C10177.90 (19)C19—C20—C21—C220.0 (5)
C9—C10—C11—C62.2 (3)C20—C21—C22—C230.1 (4)
N1—C3—C12—C17A70.3 (7)C19—C18—C23—C221.9 (4)
C2—C3—C12—C17A112.0 (7)N1—C18—C23—C22178.1 (2)
N1—C3—C12—C13B71.2 (8)C21—C22—C23—C181.0 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4···N2i0.821.992.804 (2)176
O2B—H2B···O40.821.772.583 (10)171
O2A—H2A···O40.821.772.576 (8)165
C10—H10···O1ii0.932.463.339 (3)158
C14A—H14A···O4iii0.932.533.334 (6)145
Symmetry codes: (i) x+1, y, z; (ii) x+1/2, y+1/2, z; (iii) x+1, y+1/2, z+1/2.
 

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