Tris(1,10-phenanthroline)manganese(II) bis­(hexa­fluoro­phosphate)

Hwang, I.-C.; Ha, K.

doi:10.1107/S1600536806002753

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Tris(1,10-phenanthroline)manganese(II) bis(hexafluorophosphate)

I.-C. Hwang and K. Ha

In the title complex, [Mn(C₁₂H₈N₂)₃](PF₆)₂, the Mn²⁺ ion is coordinated by three 1,10-phenanthroline molecules that define a distorted octahedral geometry. Each cation and anion lies on a twofold axis. In the crystal structure, there are intermolecular π–π interactions between adjacent phenanthroline ligands.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806002753/tk6305sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806002753/tk6305Isup2.hkl Contains datablock I

CCDC reference: 298558

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
Disorder in solvent or counterion
R factor = 0.077
wR factor = 0.185
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.14
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       F22A
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       F23A
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      22.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   1 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Tris(1,10-phenanthroline)manganese(II) bis(hexafluorophosphate) top

Crystal data top

[Mn(C₁₂H₈N₂)₃](PF₆)₂	F(000) = 890
M_r = 885.49	D_x = 1.619 Mg m⁻³
Monoclinic, P2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yc	Cell parameters from 48 reflections
a = 9.3133 (7) Å	θ = 2.1–28.3°
b = 15.2753 (11) Å	µ = 0.55 mm⁻¹
c = 12.8037 (9) Å	T = 293 K
β = 94.263 (1)°	Needle, yellow
V = 1816.5 (2) Å³	0.2 × 0.1 × 0.1 mm
Z = 2

Data collection top

Bruker SMART 1000 area-detector CCD diffractometer	2469 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.040
Graphite monochromator	θ_max = 28.3°, θ_min = 2.1°
φ and ω scans	h = −12→12
11432 measured reflections	k = −19→17
4178 independent reflections	l = −14→16

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)] = 0.077	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.185	H-atom parameters constrained
S = 1.06	w = 1/[σ²(F_o²) + (0.0752P)²] where P = (F_o² + 2F_c²)/3
4178 reflections	(Δ/σ)_max < 0.001
279 parameters	Δρ_max = 0.47 e Å⁻³
0 restraints	Δρ_min = −0.22 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	Occ. (<1)
Mn	0.5	0.28106 (5)	0.75	0.0493 (3)
N1	0.4343 (4)	0.1887 (2)	0.6194 (3)	0.0621 (9)
N2	0.6928 (4)	0.2693 (2)	0.6553 (3)	0.0565 (9)
N3	0.4178 (3)	0.3978 (2)	0.6578 (2)	0.0491 (8)
C1	0.3053 (6)	0.1523 (3)	0.5998 (4)	0.0783 (14)
H1	0.2357	0.1623	0.6468	0.094*
C2	0.2691 (7)	0.1001 (4)	0.5130 (5)	0.1014 (19)
H2	0.1778	0.0757	0.5021	0.122*
C3	0.3715 (8)	0.0860 (4)	0.4447 (4)	0.104 (2)
H3	0.3499	0.0511	0.3861	0.125*
C4	0.5085 (7)	0.1229 (3)	0.4607 (4)	0.0823 (15)
C5	0.6248 (8)	0.1112 (4)	0.3924 (4)	0.104 (2)
H5	0.6105	0.0745	0.3346	0.124*
C6	0.7511 (8)	0.1512 (4)	0.4096 (4)	0.0977 (19)
H6	0.8221	0.1428	0.3632	0.117*
C7	0.7790 (6)	0.2066 (3)	0.4974 (4)	0.0733 (14)
C8	0.9080 (6)	0.2547 (4)	0.5175 (5)	0.0855 (16)
H8	0.9822	0.2484	0.4733	0.103*
C9	0.9244 (5)	0.3096 (4)	0.6003 (4)	0.0873 (17)
H9	1.0067	0.3438	0.6116	0.105*
C10	0.8147 (5)	0.3134 (3)	0.6681 (4)	0.0726 (13)
H10	0.8282	0.3495	0.7266	0.087*
C11	0.6731 (5)	0.2168 (3)	0.5691 (3)	0.0569 (10)
C12	0.5359 (5)	0.1748 (3)	0.5502 (3)	0.0609 (11)
C13	0.3401 (4)	0.3996 (3)	0.5659 (3)	0.0688 (12)
H13	0.3136	0.3465	0.5347	0.083*
C14	0.2969 (5)	0.4754 (4)	0.5147 (4)	0.0834 (16)
H14	0.2421	0.4731	0.4510	0.100*
C15	0.3354 (6)	0.5530 (4)	0.5584 (5)	0.0881 (17)
H15	0.3066	0.6046	0.5246	0.106*
C16	0.4181 (5)	0.5567 (3)	0.6540 (4)	0.0664 (12)
C17	0.4611 (6)	0.6353 (3)	0.7044 (5)	0.0927 (19)
H17	0.4345	0.6884	0.6732	0.111*
C18	0.4578 (4)	0.4761 (3)	0.7015 (3)	0.0497 (10)
P1	0	0.02571 (12)	0.75	0.0774 (6)
F11	0.0006 (4)	0.0267 (3)	0.8722 (3)	0.1401 (14)
F12	0.1697 (3)	0.0246 (2)	0.7557 (3)	0.1216 (13)
F13	0	−0.0762 (3)	0.75	0.187 (3)
F14	0	0.1280 (3)	0.75	0.1140 (16)
P2	0	0.41737 (17)	0.25	0.0933 (7)
F21	−0.1230 (5)	0.4845 (3)	0.2365 (3)	0.1563 (16)
F22A	0.0112 (16)	0.3973 (13)	0.1415 (13)	0.155 (6)	0.58 (3)
F23A	0.1090 (14)	0.3396 (8)	0.2287 (17)	0.160 (6)	0.58 (3)
F22B	0.0128 (16)	0.455 (2)	0.1281 (14)	0.167 (9)	0.42 (3)
F23B	0.1271 (16)	0.3657 (16)	0.299 (3)	0.189 (10)	0.42 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mn	0.0595 (6)	0.0502 (5)	0.0393 (5)	0	0.0094 (4)	0
N1	0.077 (3)	0.057 (2)	0.055 (2)	−0.0168 (19)	0.0229 (18)	−0.0077 (16)
N2	0.053 (2)	0.063 (2)	0.054 (2)	0.0049 (17)	0.0051 (16)	0.0121 (17)
N3	0.0446 (18)	0.062 (2)	0.0395 (18)	0.0009 (16)	−0.0022 (14)	0.0012 (15)
C1	0.095 (4)	0.069 (3)	0.074 (3)	−0.028 (3)	0.027 (3)	−0.017 (2)
C2	0.123 (5)	0.095 (4)	0.088 (4)	−0.051 (4)	0.019 (4)	−0.020 (3)
C3	0.158 (6)	0.079 (4)	0.077 (4)	−0.039 (4)	0.019 (4)	−0.033 (3)
C4	0.124 (5)	0.059 (3)	0.067 (3)	−0.006 (3)	0.027 (3)	−0.014 (2)
C5	0.162 (6)	0.086 (4)	0.068 (4)	0.006 (4)	0.040 (4)	−0.026 (3)
C6	0.133 (6)	0.093 (4)	0.073 (4)	0.030 (4)	0.046 (4)	−0.002 (3)
C7	0.077 (3)	0.078 (3)	0.068 (3)	0.027 (3)	0.026 (3)	0.023 (3)
C8	0.061 (3)	0.119 (4)	0.079 (4)	0.032 (3)	0.026 (3)	0.038 (3)
C9	0.052 (3)	0.130 (5)	0.080 (4)	0.003 (3)	0.001 (3)	0.031 (4)
C10	0.056 (3)	0.097 (4)	0.063 (3)	0.005 (3)	−0.005 (2)	0.014 (3)
C11	0.066 (3)	0.051 (2)	0.055 (2)	0.016 (2)	0.013 (2)	0.012 (2)
C12	0.083 (3)	0.044 (2)	0.058 (3)	0.002 (2)	0.022 (2)	0.0012 (19)
C13	0.055 (3)	0.098 (4)	0.052 (3)	0.005 (3)	−0.005 (2)	−0.004 (3)
C14	0.063 (3)	0.129 (5)	0.056 (3)	0.016 (3)	−0.011 (2)	0.024 (3)
C15	0.072 (3)	0.102 (4)	0.091 (4)	0.030 (3)	0.010 (3)	0.042 (3)
C16	0.055 (3)	0.066 (3)	0.079 (3)	0.008 (2)	0.012 (2)	0.017 (2)
C17	0.085 (4)	0.057 (3)	0.137 (6)	0.007 (3)	0.012 (3)	0.013 (3)
C18	0.036 (2)	0.060 (3)	0.054 (2)	0.0038 (18)	0.0102 (17)	0.0070 (18)
P1	0.0940 (15)	0.0669 (12)	0.0756 (13)	0	0.0356 (11)	0
F11	0.154 (3)	0.190 (4)	0.081 (2)	0.029 (3)	0.043 (2)	0.020 (2)
F12	0.094 (2)	0.153 (3)	0.122 (3)	0.025 (2)	0.036 (2)	0.042 (2)
F13	0.245 (7)	0.066 (3)	0.276 (8)	0	0.182 (6)	0
F14	0.128 (4)	0.068 (3)	0.146 (4)	0	0.012 (3)	0
P2	0.0684 (14)	0.1033 (17)	0.110 (2)	0	0.0200 (12)	0
F21	0.163 (4)	0.166 (4)	0.145 (4)	0.071 (3)	0.038 (3)	0.032 (3)
F22A	0.185 (10)	0.181 (12)	0.107 (9)	0.004 (10)	0.054 (8)	−0.074 (8)
F23A	0.105 (7)	0.120 (7)	0.251 (16)	0.041 (5)	−0.004 (8)	−0.066 (8)
F22B	0.092 (8)	0.29 (2)	0.114 (9)	0.022 (12)	0.002 (7)	0.095 (12)
F23B	0.094 (8)	0.174 (16)	0.29 (3)	0.028 (9)	−0.030 (12)	−0.063 (15)

Geometric parameters (Å, º) top

Mn—N1ⁱ	2.239 (3)	C10—H10	0.9300
Mn—N1	2.239 (3)	C11—C12	1.434 (6)
Mn—N3ⁱ	2.242 (3)	C13—C14	1.376 (7)
Mn—N3	2.242 (3)	C13—H13	0.9300
Mn—N2ⁱ	2.247 (3)	C14—C15	1.347 (7)
Mn—N2	2.247 (3)	C14—H14	0.9300
N1—C1	1.330 (5)	C15—C16	1.398 (7)
N1—C12	1.360 (5)	C15—H15	0.9300
N2—C10	1.320 (5)	C16—C17	1.408 (6)
N2—C11	1.366 (5)	C16—C18	1.410 (5)
N3—C13	1.335 (5)	C17—C17ⁱ	1.327 (10)
N3—C18	1.361 (5)	C17—H17	0.9300
C1—C2	1.388 (6)	C18—C18ⁱ	1.419 (7)
C1—H1	0.9300	P1—F13	1.556 (5)
C2—C3	1.359 (8)	P1—F14	1.562 (4)
C2—H2	0.9300	P1—F11	1.564 (3)
C3—C4	1.396 (8)	P1—F11ⁱⁱ	1.564 (3)
C3—H3	0.9300	P1—F12ⁱⁱ	1.577 (3)
C4—C12	1.401 (6)	P1—F12	1.577 (3)
C4—C5	1.454 (8)	P2—F22Aⁱⁱⁱ	1.435 (13)
C5—C6	1.328 (8)	P2—F22A	1.435 (13)
C5—H5	0.9300	P2—F23Bⁱⁱⁱ	1.518 (16)
C6—C7	1.416 (7)	P2—F23B	1.518 (16)
C6—H6	0.9300	P2—F21ⁱⁱⁱ	1.537 (4)
C7—C11	1.405 (6)	P2—F21	1.537 (4)
C7—C8	1.415 (7)	P2—F23Aⁱⁱⁱ	1.600 (10)
C8—C9	1.352 (7)	P2—F23A	1.600 (10)
C8—H8	0.9300	P2—F22Bⁱⁱⁱ	1.677 (13)
C9—C10	1.391 (6)	P2—F22B	1.677 (13)
C9—H9	0.9300	F22A—F23A	1.64 (3)

N1ⁱ—Mn—N1	101.85 (18)	C16—C15—H15	119.6
N1ⁱ—Mn—N3ⁱ	92.56 (12)	C15—C16—C17	123.8 (5)
N1—Mn—N3ⁱ	163.43 (12)	C15—C16—C18	116.9 (5)
N1ⁱ—Mn—N3	163.43 (12)	C17—C16—C18	119.3 (4)
N1—Mn—N3	92.56 (12)	C17ⁱ—C17—C16	121.4 (3)
N3ⁱ—Mn—N3	74.57 (16)	C17ⁱ—C17—H17	119.3
N1ⁱ—Mn—N2ⁱ	74.42 (13)	C16—C17—H17	119.3
N1—Mn—N2ⁱ	99.66 (12)	N3—C18—C16	122.3 (4)
N3ⁱ—Mn—N2ⁱ	92.01 (11)	N3—C18—C18ⁱ	118.5 (2)
N3—Mn—N2ⁱ	95.29 (12)	C16—C18—C18ⁱ	119.2 (3)
N1ⁱ—Mn—N2	99.66 (12)	F13—P1—F14	180.000 (1)
N1—Mn—N2	74.42 (13)	F13—P1—F11	90.56 (17)
N3ⁱ—Mn—N2	95.29 (12)	F14—P1—F11	89.44 (17)
N3—Mn—N2	92.01 (11)	F13—P1—F11ⁱⁱ	90.56 (17)
N2ⁱ—Mn—N2	170.82 (18)	F14—P1—F11ⁱⁱ	89.44 (17)
C1—N1—C12	118.3 (4)	F11—P1—F11ⁱⁱ	178.9 (3)
C1—N1—Mn	126.7 (3)	F13—P1—F12ⁱⁱ	89.37 (15)
C12—N1—Mn	114.8 (3)	F14—P1—F12ⁱⁱ	90.63 (15)
C10—N2—C11	117.6 (4)	F11—P1—F12ⁱⁱ	88.61 (19)
C10—N2—Mn	127.3 (3)	F11ⁱⁱ—P1—F12ⁱⁱ	91.41 (19)
C11—N2—Mn	114.7 (3)	F13—P1—F12	89.37 (15)
C13—N3—C18	117.3 (4)	F14—P1—F12	90.63 (15)
C13—N3—Mn	128.4 (3)	F11—P1—F12	91.41 (19)
C18—N3—Mn	114.2 (2)	F11ⁱⁱ—P1—F12	88.61 (19)
N1—C1—C2	123.6 (5)	F12ⁱⁱ—P1—F12	178.7 (3)
N1—C1—H1	118.2	F22Aⁱⁱⁱ—P2—F22A	155.3 (18)
C2—C1—H1	118.2	F22Aⁱⁱⁱ—P2—F23Bⁱⁱⁱ	100.2 (19)
C3—C2—C1	117.8 (5)	F22A—P2—F23Bⁱⁱⁱ	66.5 (12)
C3—C2—H2	121.1	F22Aⁱⁱⁱ—P2—F23B	66.5 (12)
C1—C2—H2	121.1	F22A—P2—F23B	100.2 (19)
C2—C3—C4	121.2 (5)	F23Bⁱⁱⁱ—P2—F23B	117.3 (19)
C2—C3—H3	119.4	F22Aⁱⁱⁱ—P2—F21ⁱⁱⁱ	98.1 (9)
C4—C3—H3	119.4	F22A—P2—F21ⁱⁱⁱ	98.3 (6)
C3—C4—C12	117.2 (5)	F23Bⁱⁱⁱ—P2—F21ⁱⁱⁱ	160.9 (14)
C3—C4—C5	125.2 (5)	F23B—P2—F21ⁱⁱⁱ	75.5 (9)
C12—C4—C5	117.6 (5)	F22Aⁱⁱⁱ—P2—F21	98.3 (6)
C6—C5—C4	122.3 (5)	F22A—P2—F21	98.1 (9)
C6—C5—H5	118.9	F23Bⁱⁱⁱ—P2—F21	75.5 (8)
C4—C5—H5	118.9	F23B—P2—F21	160.9 (14)
C5—C6—C7	121.0 (5)	F21ⁱⁱⁱ—P2—F21	96.4 (4)
C5—C6—H6	119.5	F22Aⁱⁱⁱ—P2—F23Aⁱⁱⁱ	65.4 (14)
C7—C6—H6	119.5	F22A—P2—F23Aⁱⁱⁱ	95.7 (8)
C11—C7—C8	116.9 (5)	F23B—P2—F23Aⁱⁱⁱ	91.6 (10)
C11—C7—C6	119.3 (5)	F21ⁱⁱⁱ—P2—F23Aⁱⁱⁱ	162.4 (8)
C8—C7—C6	123.9 (5)	F21—P2—F23Aⁱⁱⁱ	92.2 (6)
C9—C8—C7	120.6 (5)	F22Aⁱⁱⁱ—P2—F23A	95.7 (8)
C9—C8—H8	119.7	F22A—P2—F23A	65.4 (14)
C7—C8—H8	119.7	F23Bⁱⁱⁱ—P2—F23A	91.6 (10)
C8—C9—C10	118.0 (5)	F21ⁱⁱⁱ—P2—F23A	92.2 (6)
C8—C9—H9	121.0	F21—P2—F23A	162.4 (8)
C10—C9—H9	121.0	F23Aⁱⁱⁱ—P2—F23A	84.0 (10)
N2—C10—C9	124.5 (5)	F22A—P2—F22Bⁱⁱⁱ	172 (2)
N2—C10—H10	117.8	F23Bⁱⁱⁱ—P2—F22Bⁱⁱⁱ	117.1 (15)
C9—C10—H10	117.8	F23B—P2—F22Bⁱⁱⁱ	84.5 (10)
N2—C11—C7	122.3 (4)	F21ⁱⁱⁱ—P2—F22Bⁱⁱⁱ	76.6 (9)
N2—C11—C12	117.6 (4)	F21—P2—F22Bⁱⁱⁱ	76.7 (10)
C7—C11—C12	120.0 (4)	F23Aⁱⁱⁱ—P2—F22Bⁱⁱⁱ	90.5 (15)
N1—C12—C4	121.8 (4)	F23A—P2—F22Bⁱⁱⁱ	120.4 (9)
N1—C12—C11	118.3 (4)	F22Aⁱⁱⁱ—P2—F22B	172 (2)
C4—C12—C11	119.8 (4)	F23Bⁱⁱⁱ—P2—F22B	84.5 (10)
N3—C13—C14	123.8 (5)	F23B—P2—F22B	117.1 (15)
N3—C13—H13	118.1	F21ⁱⁱⁱ—P2—F22B	76.7 (10)
C14—C13—H13	118.1	F21—P2—F22B	76.6 (9)
C15—C14—C13	118.9 (5)	F23Aⁱⁱⁱ—P2—F22B	120.4 (9)
C15—C14—H14	120.6	F23A—P2—F22B	90.5 (15)
C13—C14—H14	120.6	F22Bⁱⁱⁱ—P2—F22B	140 (3)
C14—C15—C16	120.7 (5)	P2—F22A—F23A	62.2 (12)
C14—C15—H15	119.6	P2—F23A—F22A	52.5 (5)

N1ⁱ—Mn—N1—C1	86.2 (4)	N3ⁱ—Mn—N2—C11	−165.1 (3)
N3ⁱ—Mn—N1—C1	−123.9 (5)	N3—Mn—N2—C11	−90.4 (3)
N3—Mn—N1—C1	−85.6 (4)	N1—Mn—N3—C13	8.7 (4)
N2ⁱ—Mn—N1—C1	10.2 (4)	N2ⁱ—Mn—N3—C13	−91.3 (3)
N1ⁱ—Mn—N1—C12	−98.9 (3)	N2—Mn—N3—C13	83.1 (3)
N3ⁱ—Mn—N1—C12	51.0 (6)	N1ⁱ—Mn—N3—C18	40.4 (6)
N3—Mn—N1—C12	89.4 (3)	N1—Mn—N3—C18	−169.0 (3)
N3ⁱ—Mn—N2—C10	7.8 (3)	N2ⁱ—Mn—N3—C18	91.0 (3)
N3—Mn—N2—C10	82.4 (3)	N2—Mn—N3—C18	−94.5 (3)

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

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