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The title compound, [Cu(C10H8N2)3](PF6)2, is a six-coordinate copper(II) complex with a slightly tetra­gonally elongated octa­hedral coordination geometry. There are weak C—H...F, C—H...N and π–π stacking inter­actions in the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680700757X/om2101sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680700757X/om2101Isup2.hkl
Contains datablock I

CCDC reference: 640435

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.064
  • wR factor = 0.145
  • Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 - C1 .. 6.28 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N6 .. 7.18 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.02 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.04 From the CIF: _reflns_number_total 5751 Count of symmetry unique reflns 2930 Completeness (_total/calc) 196.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2821 Fraction of Friedel pairs measured 0.963 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

tris(2,2'-bipyridyl-κ2N,N')copper(II) hexafluoridophosphate top
Crystal data top
[Cu(C10H8N2)3](PF6)2Dx = 1.650 Mg m3
Mr = 822.03Mo Kα radiation, λ = 0.71073 Å
Trigonal, P32Cell parameters from 2289 reflections
Hall symbol: P 32θ = 2.2–19.1°
a = 10.4344 (5) ŵ = 0.86 mm1
c = 26.324 (3) ÅT = 291 K
V = 2482.1 (3) Å3Block, blue
Z = 30.30 × 0.20 × 0.20 mm
F(000) = 1239
Data collection top
Bruker SMART 1000
diffractometer
5751 independent reflections
Radiation source: fine-focus sealed tube3721 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.056
φ and ω scansθmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1211
Tmin = 0.783, Tmax = 0.847k = 1012
12449 measured reflectionsl = 3031
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.064H-atom parameters constrained
wR(F2) = 0.145 w = 1/[σ2(Fo2) + (0.0662P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.94(Δ/σ)max = 0.001
5751 reflectionsΔρmax = 0.51 e Å3
460 parametersΔρmin = 0.30 e Å3
1 restraintAbsolute structure: Flack (1983), with how many Friedel pairs?
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.10 (2)
Special details top

Experimental. Main FT–IR (KBr plates, ν, cm-1): 1606 (m), 1493 (m), 1443 (s), 838 (vs), 762 (s) and 557 (s).

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*/Ueq
Cu10.34296 (11)0.69030 (7)0.29333 (5)0.0508 (2)
C10.5144 (11)0.9247 (10)0.2120 (4)0.084 (3)
H10.59590.95620.23330.101*
C20.5293 (12)1.0099 (9)0.1692 (4)0.090 (3)
H20.61831.09420.16110.108*
C30.4051 (13)0.9624 (11)0.1398 (4)0.095 (3)
H30.40931.01840.11170.113*
C40.2775 (11)0.8375 (11)0.1501 (3)0.089 (3)
H40.19540.80680.12930.106*
C50.2704 (8)0.7529 (8)0.1939 (3)0.0608 (19)
C60.1390 (8)0.6162 (9)0.2069 (3)0.060 (2)
C70.0300 (10)0.5379 (13)0.1758 (4)0.097 (3)
H70.03370.57020.14270.117*
C80.0915 (10)0.4067 (11)0.1920 (4)0.096 (3)
H80.16960.35040.17000.115*
C90.0934 (10)0.3622 (11)0.2413 (4)0.094 (3)
H90.17340.27670.25420.113*
C100.0280 (9)0.4495 (10)0.2701 (4)0.077 (2)
H100.02810.41820.30320.093*
C110.2901 (10)0.9628 (12)0.3116 (4)0.098 (3)
H110.31140.98070.27720.118*
C120.2735 (13)1.0674 (13)0.3367 (5)0.116 (4)
H120.28811.15440.32170.139*
C130.2330 (13)1.0310 (15)0.3864 (6)0.124 (4)
H130.22791.09870.40810.148*
C140.2000 (11)0.8942 (14)0.4042 (4)0.098 (3)
H140.15580.86370.43590.118*
C150.2310 (8)0.7997 (10)0.3761 (3)0.067 (2)
C160.2131 (8)0.6625 (10)0.3951 (3)0.067 (2)
C170.1422 (10)0.5983 (15)0.4406 (4)0.101 (3)
H170.10430.64450.46090.122*
C180.1295 (12)0.4714 (14)0.4546 (4)0.106 (3)
H180.08660.43060.48580.127*
C190.1791 (13)0.3974 (13)0.4235 (5)0.112 (4)
H190.16600.30550.43270.134*
C200.2475 (11)0.4640 (11)0.3794 (3)0.085 (3)
H200.28580.41900.35860.103*
C210.6160 (9)0.9142 (10)0.3481 (3)0.077 (2)
H210.56120.96080.35370.092*
C220.7560 (11)0.9739 (10)0.3713 (3)0.085 (3)
H220.79641.06070.39020.102*
C230.8278 (11)0.8986 (12)0.3645 (4)0.105 (3)
H230.91980.93240.37960.126*
C240.7660 (8)0.7699 (9)0.3350 (3)0.074 (2)
H240.81470.71610.33160.088*
C250.6340 (8)0.7239 (8)0.3114 (3)0.0570 (18)
C260.5662 (8)0.5930 (8)0.2792 (3)0.0572 (18)
C270.6339 (10)0.5288 (11)0.2589 (3)0.089 (3)
H270.73480.56890.26450.107*
C280.5605 (13)0.4041 (13)0.2297 (4)0.101 (3)
H280.61270.36080.21660.121*
C290.4178 (12)0.3433 (10)0.2194 (3)0.083 (3)
H290.36800.26100.19840.100*
C300.3493 (9)0.4110 (10)0.2420 (3)0.075 (2)
H300.24760.36780.23770.089*
F10.7386 (9)0.4091 (10)0.4413 (3)0.154 (3)
F20.5764 (8)0.3846 (10)0.3803 (3)0.157 (3)
F30.6561 (8)0.2689 (8)0.3341 (2)0.145 (3)
F40.8307 (7)0.3058 (8)0.3877 (3)0.163 (3)
F50.8125 (9)0.4916 (8)0.3636 (4)0.175 (3)
F60.5953 (8)0.1879 (7)0.4085 (3)0.138 (3)
F70.0681 (12)0.1844 (9)0.5483 (3)0.208 (4)
F80.0409 (12)0.0553 (13)0.4792 (4)0.218 (4)
F90.024 (2)0.1138 (12)0.5069 (5)0.346 (11)
F100.0629 (13)0.0026 (12)0.5801 (4)0.213 (5)
F110.1322 (12)0.031 (2)0.5516 (6)0.327 (9)
F120.1647 (12)0.1080 (16)0.5024 (5)0.275 (6)
N10.3924 (7)0.8028 (6)0.2241 (2)0.0573 (15)
N20.1411 (6)0.5697 (6)0.2563 (2)0.0539 (15)
N30.2804 (7)0.8378 (8)0.3290 (3)0.0672 (18)
N40.2609 (7)0.5953 (9)0.3650 (2)0.0720 (18)
N50.5593 (7)0.7970 (6)0.3192 (2)0.0588 (17)
N60.4178 (8)0.5351 (8)0.2701 (2)0.0696 (19)
P10.7012 (4)0.3432 (3)0.38746 (12)0.0844 (10)
P20.0132 (4)0.0315 (4)0.52874 (14)0.0920 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0578 (5)0.0515 (5)0.0412 (4)0.0260 (5)0.0020 (4)0.0024 (6)
C10.098 (7)0.081 (6)0.086 (7)0.055 (6)0.009 (6)0.003 (5)
C20.116 (9)0.060 (5)0.076 (7)0.031 (6)0.041 (6)0.012 (5)
C30.120 (8)0.086 (7)0.064 (6)0.042 (7)0.005 (6)0.016 (5)
C40.085 (6)0.108 (7)0.062 (6)0.040 (6)0.004 (5)0.008 (5)
C50.072 (5)0.069 (5)0.047 (5)0.040 (5)0.005 (4)0.004 (4)
C60.056 (5)0.069 (5)0.056 (5)0.033 (4)0.003 (4)0.000 (4)
C70.067 (6)0.146 (10)0.062 (6)0.040 (7)0.000 (5)0.011 (6)
C80.062 (6)0.111 (7)0.078 (7)0.016 (5)0.014 (5)0.016 (6)
C90.077 (6)0.112 (7)0.067 (7)0.028 (6)0.004 (5)0.009 (6)
C100.067 (5)0.084 (6)0.077 (6)0.035 (5)0.004 (5)0.003 (5)
C110.095 (7)0.125 (9)0.080 (7)0.058 (7)0.013 (5)0.002 (7)
C120.151 (10)0.130 (9)0.086 (8)0.085 (8)0.009 (7)0.017 (7)
C130.132 (10)0.135 (11)0.123 (12)0.082 (9)0.027 (8)0.019 (9)
C140.100 (7)0.128 (9)0.066 (6)0.056 (7)0.000 (5)0.018 (7)
C150.063 (5)0.092 (7)0.047 (5)0.038 (5)0.013 (4)0.012 (5)
C160.062 (5)0.093 (6)0.043 (5)0.038 (5)0.008 (4)0.008 (4)
C170.080 (6)0.146 (10)0.056 (7)0.040 (7)0.005 (5)0.004 (6)
C180.124 (9)0.126 (9)0.059 (7)0.055 (8)0.020 (6)0.032 (7)
C190.144 (10)0.117 (9)0.091 (9)0.078 (8)0.014 (7)0.042 (7)
C200.134 (8)0.096 (7)0.045 (6)0.071 (6)0.002 (5)0.002 (5)
C210.088 (6)0.098 (6)0.061 (5)0.058 (5)0.006 (5)0.015 (5)
C220.101 (7)0.081 (6)0.067 (6)0.040 (6)0.009 (5)0.011 (5)
C230.099 (7)0.120 (8)0.113 (9)0.068 (7)0.034 (6)0.026 (7)
C240.058 (5)0.081 (6)0.085 (6)0.037 (4)0.006 (4)0.010 (5)
C250.056 (4)0.069 (5)0.042 (5)0.028 (4)0.008 (3)0.009 (4)
C260.060 (5)0.066 (5)0.050 (5)0.035 (4)0.002 (4)0.008 (4)
C270.078 (6)0.128 (8)0.074 (7)0.061 (6)0.026 (5)0.030 (6)
C280.116 (9)0.129 (9)0.102 (9)0.095 (8)0.010 (7)0.030 (7)
C290.111 (8)0.076 (6)0.063 (6)0.047 (6)0.016 (6)0.012 (5)
C300.071 (5)0.085 (6)0.063 (6)0.035 (5)0.001 (4)0.002 (5)
F10.167 (6)0.228 (8)0.084 (5)0.110 (6)0.043 (4)0.072 (5)
F20.166 (6)0.226 (8)0.155 (7)0.155 (6)0.026 (5)0.031 (6)
F30.207 (8)0.148 (5)0.077 (4)0.085 (5)0.017 (4)0.023 (4)
F40.118 (5)0.152 (6)0.236 (9)0.080 (5)0.020 (5)0.030 (6)
F50.149 (6)0.108 (5)0.231 (10)0.036 (4)0.013 (6)0.022 (5)
F60.188 (7)0.093 (4)0.089 (4)0.037 (4)0.001 (4)0.028 (4)
F70.286 (11)0.112 (6)0.135 (7)0.029 (6)0.009 (7)0.041 (5)
F80.222 (10)0.289 (13)0.130 (7)0.117 (10)0.053 (7)0.013 (8)
F90.73 (3)0.177 (9)0.197 (11)0.279 (15)0.119 (16)0.044 (9)
F100.289 (12)0.319 (15)0.139 (8)0.234 (13)0.009 (7)0.011 (7)
F110.140 (8)0.46 (2)0.230 (12)0.038 (11)0.084 (9)0.127 (14)
F120.185 (10)0.333 (17)0.229 (12)0.071 (10)0.064 (9)0.008 (11)
N10.055 (4)0.056 (4)0.059 (4)0.026 (3)0.012 (3)0.005 (3)
N20.057 (4)0.050 (4)0.052 (4)0.024 (3)0.003 (3)0.001 (3)
N30.063 (4)0.086 (5)0.054 (5)0.038 (4)0.007 (4)0.012 (4)
N40.067 (4)0.106 (5)0.045 (4)0.045 (4)0.008 (3)0.008 (4)
N50.063 (4)0.060 (4)0.041 (4)0.021 (3)0.015 (3)0.006 (3)
N60.080 (5)0.083 (5)0.039 (4)0.037 (4)0.013 (3)0.006 (3)
P10.110 (2)0.0859 (19)0.073 (2)0.0605 (17)0.0114 (17)0.0014 (14)
P20.119 (3)0.0774 (19)0.071 (2)0.0426 (18)0.0023 (18)0.0067 (16)
Geometric parameters (Å, º) top
Cu1—N52.070 (6)C17—H170.9300
Cu1—N22.079 (6)C18—C191.391 (14)
Cu1—N12.087 (6)C18—H180.9300
Cu1—N42.103 (7)C19—C201.360 (13)
Cu1—N32.164 (7)C19—H190.9300
Cu1—N62.207 (7)C20—N41.359 (10)
C1—N11.311 (10)C20—H200.9300
C1—C21.396 (11)C21—N51.304 (9)
C1—H10.9300C21—C221.408 (11)
C2—C31.372 (12)C21—H210.9300
C2—H20.9300C22—C231.342 (12)
C3—C41.345 (12)C22—H220.9300
C3—H30.9300C23—C241.399 (12)
C4—C51.431 (11)C23—H230.9300
C4—H40.9300C24—C251.362 (10)
C5—N11.365 (9)C24—H240.9300
C5—C61.441 (10)C25—N51.351 (9)
C6—C71.304 (12)C25—C261.456 (9)
C6—N21.390 (9)C26—C271.306 (11)
C7—C81.388 (13)C26—N61.373 (9)
C7—H70.9300C27—C281.370 (13)
C8—C91.374 (12)C27—H270.9300
C8—H80.9300C28—C291.322 (13)
C9—C101.363 (11)C28—H280.9300
C9—H90.9300C29—C301.368 (11)
C10—N21.273 (9)C29—H290.9300
C10—H100.9300C30—N61.344 (10)
C11—N31.337 (11)C30—H300.9300
C11—C121.360 (13)F1—P11.538 (7)
C11—H110.9300F2—P11.574 (6)
C12—C131.369 (15)F3—P11.559 (7)
C12—H120.9300F4—P11.584 (7)
C13—C141.372 (14)F5—P11.530 (8)
C13—H130.9300F6—P11.537 (6)
C14—C151.393 (13)F7—P21.491 (8)
C14—H140.9300F8—P21.492 (10)
C15—N31.323 (10)F9—P21.479 (10)
C15—C161.439 (11)F10—P21.552 (10)
C16—N41.313 (9)F11—P21.449 (10)
C16—C171.390 (11)F12—P21.535 (10)
C17—C181.315 (14)
N5—Cu1—N2169.2 (3)C22—C21—H21118.3
N5—Cu1—N195.1 (2)C23—C22—C21116.3 (9)
N2—Cu1—N179.7 (2)C23—C22—H22121.9
N5—Cu1—N492.0 (3)C21—C22—H22121.9
N2—Cu1—N494.9 (2)C22—C23—C24120.8 (9)
N1—Cu1—N4167.3 (2)C22—C23—H23119.6
N5—Cu1—N396.3 (3)C24—C23—H23119.6
N2—Cu1—N393.4 (2)C25—C24—C23119.4 (8)
N1—Cu1—N393.2 (3)C25—C24—H24120.3
N4—Cu1—N375.5 (3)C23—C24—H24120.3
N5—Cu1—N678.2 (3)N5—C25—C24120.0 (7)
N2—Cu1—N692.8 (2)N5—C25—C26118.1 (7)
N1—Cu1—N695.3 (2)C24—C25—C26121.8 (7)
N4—Cu1—N696.5 (3)C27—C26—N6118.9 (7)
N3—Cu1—N6170.2 (3)C27—C26—C25125.8 (8)
N1—C1—C2124.0 (9)N6—C26—C25115.3 (7)
N1—C1—H1118.0C26—C27—C28121.8 (8)
C2—C1—H1118.0C26—C27—H27119.1
C3—C2—C1116.2 (9)C28—C27—H27119.1
C3—C2—H2121.9C29—C28—C27122.1 (8)
C1—C2—H2121.9C29—C28—H28118.9
C4—C3—C2122.3 (9)C27—C28—H28118.9
C4—C3—H3118.9C28—C29—C30114.6 (9)
C2—C3—H3118.9C28—C29—H29122.7
C3—C4—C5118.8 (8)C30—C29—H29122.7
C3—C4—H4120.6N6—C30—C29125.0 (8)
C5—C4—H4120.6N6—C30—H30117.5
N1—C5—C4118.9 (7)C29—C30—H30117.5
N1—C5—C6118.9 (7)C1—N1—C5119.8 (7)
C4—C5—C6122.2 (8)C1—N1—Cu1127.2 (6)
C7—C6—N2121.9 (8)C5—N1—Cu1111.9 (5)
C7—C6—C5124.8 (9)C10—N2—C6116.3 (7)
N2—C6—C5113.2 (7)C10—N2—Cu1128.5 (6)
C6—C7—C8120.4 (10)C6—N2—Cu1114.5 (5)
C6—C7—H7119.8C15—N3—C11116.3 (8)
C8—C7—H7119.8C15—N3—Cu1113.8 (6)
C9—C8—C7118.3 (9)C11—N3—Cu1129.9 (7)
C9—C8—H8120.8C16—N4—C20119.6 (8)
C7—C8—H8120.8C16—N4—Cu1117.7 (6)
C10—C9—C8116.7 (9)C20—N4—Cu1122.5 (6)
C10—C9—H9121.7C21—N5—C25119.9 (7)
C8—C9—H9121.7C21—N5—Cu1123.9 (6)
N2—C10—C9126.4 (9)C25—N5—Cu1115.3 (5)
N2—C10—H10116.8C30—N6—C26117.3 (7)
C9—C10—H10116.8C30—N6—Cu1130.3 (6)
N3—C11—C12129.7 (11)C26—N6—Cu1111.3 (5)
N3—C11—H11115.2F5—P1—F6175.0 (5)
C12—C11—H11115.2F5—P1—F191.8 (5)
C11—C12—C13112.8 (12)F6—P1—F191.5 (5)
C11—C12—H12123.6F5—P1—F391.2 (5)
C13—C12—H12123.6F6—P1—F385.5 (4)
C12—C13—C14119.8 (12)F1—P1—F3176.9 (5)
C12—C13—H13120.1F5—P1—F289.3 (5)
C14—C13—H13120.1F6—P1—F294.3 (5)
C13—C14—C15121.9 (11)F1—P1—F292.7 (5)
C13—C14—H14119.0F3—P1—F286.8 (4)
C15—C14—H14119.0F5—P1—F486.7 (5)
N3—C15—C14118.5 (9)F6—P1—F489.4 (4)
N3—C15—C16117.6 (8)F1—P1—F492.8 (5)
C14—C15—C16123.9 (9)F3—P1—F487.9 (4)
N4—C16—C17121.1 (10)F2—P1—F4173.2 (5)
N4—C16—C15115.2 (8)F11—P2—F990.9 (10)
C17—C16—C15123.6 (10)F11—P2—F795.5 (9)
C18—C17—C16119.2 (11)F9—P2—F7173.5 (9)
C18—C17—H17120.4F11—P2—F892.4 (8)
C16—C17—H17120.4F9—P2—F884.4 (7)
C17—C18—C19121.0 (10)F7—P2—F895.6 (6)
C17—C18—H18119.5F11—P2—F12175.1 (9)
C19—C18—H18119.5F9—P2—F1291.9 (8)
C20—C19—C18117.7 (10)F7—P2—F1281.6 (7)
C20—C19—H19121.1F8—P2—F1284.0 (7)
C18—C19—H19121.1F11—P2—F1085.9 (7)
N4—C20—C19121.1 (9)F9—P2—F1093.0 (7)
N4—C20—H20119.4F7—P2—F1087.2 (5)
C19—C20—H20119.4F8—P2—F10176.8 (7)
N5—C21—C22123.5 (8)F12—P2—F1097.9 (7)
N5—C21—H21118.2
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C29—H29···F9i0.932.433.184 (13)138
C24—H24···F50.932.483.262 (11)142
C22—H22···F4ii0.932.403.176 (12)141
C21—H21···N30.932.633.219 (10)122
Symmetry codes: (i) y, xy, z1/3; (ii) x, y+1, z.
 

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