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n-Propyl gallate (PG) is a charge-control agent used for toners in electrophotography, and shows pseudo-polymorphism. In the asymmetric unit of the title compound, 2C
10H
12O
5·CH
3CN, there are two PG molecules and one solvent molecule. There are intra- and intermolecular O—H
O hydrogen bonds, forming a three-dimensional hydrogen-bond network.
Supporting information
CCDC reference: 282557
Key indicators
- Single-crystal X-ray study
- T = 93 K
- Mean (C-C) = 0.002 Å
- R factor = 0.047
- wR factor = 0.134
- Data-to-parameter ratio = 11.6
checkCIF/PLATON results
No syntax errors found
Alert level C
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 68.24
From the CIF: _diffrn_reflns_theta_full 68.24
From the CIF: _reflns_number_total 3588
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3978
Completeness (_total/calc) 90.20%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.90
PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max Low ....... 0.92
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 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
3 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).
n-Propyl gallate–acetonitrile (2/1)
top
Crystal data top
2C10H12O5·C2H3N | Z = 2 |
Mr = 465.45 | F(000) = 492.0 |
Triclinic, P1 | Dx = 1.419 Mg m−3 |
Hall symbol: -P 1 | Cu Kα radiation, λ = 1.54180 Å |
a = 8.5884 (11) Å | Cell parameters from 8945 reflections |
b = 11.3727 (13) Å | θ = 3.9–68.2° |
c = 12.5530 (14) Å | µ = 0.96 mm−1 |
α = 67.648 (9)° | T = 93 K |
β = 74.069 (10)° | Platelet, colourless |
γ = 81.488 (11)° | 0.10 × 0.10 × 0.10 mm |
V = 1089.1 (2) Å3 | |
Data collection top
Rigaku R-AXIS RAPID-F imaging-plate diffractometer | 3257 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.045 |
48 frames, Δ ω = 15° scans | θmax = 68.2° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −10→10 |
Tmin = 0.898, Tmax = 0.909 | k = −13→13 |
9830 measured reflections | l = −14→15 |
3588 independent reflections | |
Refinement top
Refinement on F | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + {0.05[max(Fo2,0) + 2Fc2]/3}2] |
wR(F2) = 0.134 | (Δ/σ)max = 0.002 |
S = 1.89 | Δρmax = 0.49 e Å−3 |
3588 reflections | Δρmin = −0.43 e Å−3 |
310 parameters | |
Special details top
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The
weighted R-factor(wR), goodness of fit (S) and
R-factor (gt) are based on F, with F set to zero for
negative F. The threshold expression of F2 > 2.0
σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1 | 1.03278 (16) | 0.27786 (11) | 0.88788 (11) | 0.0221 (3) | |
O2 | 1.07261 (14) | 0.26960 (11) | 0.67169 (10) | 0.0202 (3) | |
O3 | 0.94237 (14) | 0.08455 (11) | 0.63839 (10) | 0.0183 (3) | |
O4 | 0.63677 (14) | −0.07433 (11) | 1.16470 (10) | 0.0195 (3) | |
O5 | 0.60447 (14) | −0.15281 (10) | 1.03316 (9) | 0.0194 (3) | |
O6 | 0.75298 (14) | 0.04713 (11) | 0.27468 (10) | 0.0195 (3) | |
O7 | 0.82042 (14) | 0.04817 (11) | 0.47195 (10) | 0.0185 (3) | |
O8 | 0.61235 (15) | 0.14237 (11) | 0.62147 (10) | 0.0190 (3) | |
O9 | 0.12441 (14) | 0.31578 (11) | 0.43847 (9) | 0.0206 (3) | |
O10 | 0.18901 (14) | 0.26076 (11) | 0.27810 (10) | 0.0189 (3) | |
N1 | 0.2804 (2) | 0.46683 (16) | 0.67868 (15) | 0.0358 (5) | |
C1 | 0.9534 (2) | 0.19024 (15) | 0.87535 (14) | 0.0177 (4) | |
C2 | 0.9762 (2) | 0.18328 (15) | 0.76281 (14) | 0.0169 (4) | |
C3 | 0.9019 (2) | 0.09021 (15) | 0.75027 (13) | 0.0162 (4) | |
C4 | 0.8011 (2) | 0.00704 (15) | 0.84707 (14) | 0.0165 (4) | |
C5 | 0.8522 (2) | 0.10801 (15) | 0.97262 (14) | 0.0174 (4) | |
C6 | 0.7744 (2) | 0.01666 (14) | 0.95879 (14) | 0.0163 (4) | |
C7 | 0.6670 (2) | −0.07255 (15) | 1.06245 (14) | 0.0170 (4) | |
C8 | 0.5110 (2) | −0.25611 (15) | 1.12727 (14) | 0.0188 (4) | |
C9 | 0.4877 (2) | −0.34490 (16) | 1.06974 (15) | 0.0235 (4) | |
C10 | 0.3892 (2) | −0.45703 (17) | 1.15860 (17) | 0.0294 (5) | |
C11 | 0.6379 (2) | 0.10258 (14) | 0.34283 (14) | 0.0159 (4) | |
C12 | 0.6775 (2) | 0.10118 (14) | 0.44420 (14) | 0.0160 (4) | |
C13 | 0.5669 (2) | 0.15236 (15) | 0.52081 (13) | 0.0163 (4) | |
C14 | 0.4208 (2) | 0.20807 (14) | 0.49597 (14) | 0.0166 (4) | |
C15 | 0.3813 (2) | 0.20963 (14) | 0.39479 (13) | 0.0163 (4) | |
C16 | 0.4899 (2) | 0.15671 (15) | 0.31761 (13) | 0.0172 (4) | |
C17 | 0.2204 (2) | 0.26637 (14) | 0.37428 (13) | 0.0170 (4) | |
C18 | 0.0337 (2) | 0.32312 (16) | 0.25402 (14) | 0.0187 (4) | |
C19 | 0.0102 (2) | 0.30386 (16) | 0.14728 (15) | 0.0221 (4) | |
C20 | −0.1442 (2) | 0.37793 (17) | 0.11433 (15) | 0.0243 (4) | |
C21 | 0.2711 (2) | 0.51374 (17) | 0.58191 (17) | 0.0251 (4) | |
C22 | 0.2552 (2) | 0.57029 (18) | 0.46067 (17) | 0.0314 (5) | |
H1O | 1.087 (2) | 0.318 (2) | 0.8221 (19) | 0.0268* | |
H2O | 1.076 (2) | 0.2608 (19) | 0.6086 (19) | 0.0268* | |
H3O | 0.869 (2) | 0.074 (2) | 0.6216 (19) | 0.0268* | |
H4 | 0.7504 | −0.0562 | 0.8379 | 0.020* | |
H5 | 0.8356 | 0.1134 | 1.0487 | 0.021* | |
H6O | 0.713 (2) | 0.0154 (19) | 0.2354 (18) | 0.0268* | |
H7O | 0.876 (2) | 0.0087 (19) | 0.4248 (18) | 0.0268* | |
H8O | 0.529 (2) | 0.134 (2) | 0.676 (2) | 0.0268* | |
H8a | 0.5686 | −0.2994 | 1.1872 | 0.023* | |
H8b | 0.4090 | −0.2238 | 1.1612 | 0.023* | |
H9a | 0.5909 | −0.3760 | 1.0363 | 0.028* | |
H9b | 0.4326 | −0.2992 | 1.0088 | 0.028* | |
H10a | 0.4427 | −0.5027 | 1.2204 | 0.035* | |
H10b | 0.2848 | −0.4269 | 1.1911 | 0.035* | |
H10c | 0.3783 | −0.5117 | 1.1199 | 0.035* | |
H14 | 0.3473 | 0.2453 | 0.5476 | 0.020* | |
H16 | 0.4630 | 0.1577 | 0.2487 | 0.021* | |
H18a | 0.0344 | 0.4116 | 0.2386 | 0.022* | |
H18b | −0.0520 | 0.2868 | 0.3207 | 0.022* | |
H19a | 0.1007 | 0.3337 | 0.0825 | 0.027* | |
H19b | 0.0007 | 0.2158 | 0.1652 | 0.027* | |
H20a | −0.1350 | 0.4659 | 0.0969 | 0.029* | |
H20b | −0.2349 | 0.3477 | 0.1789 | 0.029* | |
H20c | −0.1586 | 0.3662 | 0.0467 | 0.029* | |
H22a | 0.2826 | 0.6569 | 0.4290 | 0.038* | |
H22b | 0.1466 | 0.5656 | 0.4587 | 0.038* | |
H22c | 0.3261 | 0.5255 | 0.4146 | 0.038* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.0247 (7) | 0.0260 (6) | 0.0174 (6) | −0.0094 (5) | −0.0008 (5) | −0.0096 (5) |
O2 | 0.0218 (7) | 0.0251 (6) | 0.0151 (5) | −0.0066 (5) | −0.0014 (5) | −0.0088 (4) |
O3 | 0.0139 (6) | 0.0288 (6) | 0.0169 (5) | −0.0003 (4) | −0.0040 (5) | −0.0133 (4) |
O4 | 0.0205 (7) | 0.0233 (6) | 0.0158 (5) | −0.0036 (5) | −0.0029 (5) | −0.0081 (4) |
O5 | 0.0227 (7) | 0.0187 (5) | 0.0178 (5) | −0.0049 (4) | −0.0042 (5) | −0.0068 (4) |
O6 | 0.0173 (6) | 0.0270 (6) | 0.0184 (5) | −0.0003 (5) | −0.0028 (5) | −0.0139 (4) |
O7 | 0.0161 (6) | 0.0246 (6) | 0.0188 (6) | 0.0019 (5) | −0.0049 (5) | −0.0127 (5) |
O8 | 0.0176 (7) | 0.0273 (6) | 0.0150 (5) | −0.0019 (5) | −0.0033 (5) | −0.0110 (4) |
O9 | 0.0189 (7) | 0.0237 (6) | 0.0182 (5) | 0.0009 (5) | −0.0031 (5) | −0.0081 (5) |
O10 | 0.0179 (7) | 0.0228 (6) | 0.0176 (5) | 0.0008 (4) | −0.0064 (5) | −0.0080 (4) |
N1 | 0.0432 (11) | 0.0305 (9) | 0.0355 (9) | 0.0039 (7) | −0.0163 (8) | −0.0110 (7) |
C1 | 0.0173 (9) | 0.0178 (7) | 0.0213 (8) | 0.0017 (6) | −0.0070 (7) | −0.0097 (6) |
C2 | 0.0149 (9) | 0.0188 (8) | 0.0165 (8) | 0.0006 (6) | −0.0033 (7) | −0.0066 (6) |
C3 | 0.0148 (9) | 0.0206 (8) | 0.0154 (7) | 0.0034 (6) | −0.0046 (7) | −0.0098 (6) |
C4 | 0.0146 (9) | 0.0175 (8) | 0.0202 (8) | 0.0009 (6) | −0.0047 (7) | −0.0099 (6) |
C5 | 0.0180 (9) | 0.0210 (8) | 0.0155 (7) | 0.0006 (6) | −0.0053 (7) | −0.0087 (6) |
C6 | 0.0153 (9) | 0.0164 (7) | 0.0179 (8) | 0.0023 (6) | −0.0055 (7) | −0.0068 (6) |
C7 | 0.0141 (9) | 0.0192 (8) | 0.0202 (8) | 0.0031 (6) | −0.0069 (7) | −0.0094 (6) |
C8 | 0.0195 (9) | 0.0176 (7) | 0.0178 (7) | −0.0023 (6) | −0.0032 (7) | −0.0050 (6) |
C9 | 0.0234 (10) | 0.0223 (8) | 0.0260 (9) | −0.0036 (7) | −0.0031 (8) | −0.0108 (7) |
C10 | 0.0341 (12) | 0.0233 (9) | 0.0314 (10) | −0.0079 (8) | −0.0050 (9) | −0.0103 (7) |
C11 | 0.0168 (9) | 0.0157 (7) | 0.0146 (7) | −0.0051 (6) | 0.0005 (7) | −0.0059 (6) |
C12 | 0.0150 (9) | 0.0161 (7) | 0.0166 (7) | −0.0045 (6) | −0.0029 (7) | −0.0050 (6) |
C13 | 0.0186 (9) | 0.0178 (7) | 0.0138 (7) | −0.0053 (6) | −0.0041 (7) | −0.0053 (6) |
C14 | 0.0176 (9) | 0.0158 (7) | 0.0162 (7) | −0.0024 (6) | −0.0014 (7) | −0.0069 (6) |
C15 | 0.0172 (9) | 0.0146 (7) | 0.0155 (7) | −0.0030 (6) | −0.0033 (7) | −0.0031 (6) |
C16 | 0.0185 (9) | 0.0183 (7) | 0.0146 (7) | −0.0050 (6) | −0.0035 (7) | −0.0045 (6) |
C17 | 0.0190 (10) | 0.0154 (7) | 0.0142 (7) | −0.0043 (6) | −0.0013 (7) | −0.0033 (6) |
C18 | 0.0144 (9) | 0.0222 (8) | 0.0193 (8) | 0.0012 (6) | −0.0044 (7) | −0.0076 (6) |
C19 | 0.0224 (10) | 0.0237 (8) | 0.0220 (8) | 0.0015 (7) | −0.0072 (7) | −0.0097 (6) |
C20 | 0.0229 (10) | 0.0290 (9) | 0.0232 (8) | 0.0031 (7) | −0.0087 (8) | −0.0112 (7) |
C21 | 0.0195 (10) | 0.0221 (8) | 0.0353 (10) | −0.0008 (7) | −0.0050 (8) | −0.0130 (7) |
C22 | 0.0338 (12) | 0.0292 (10) | 0.0296 (10) | −0.0046 (8) | −0.0075 (9) | −0.0078 (8) |
Geometric parameters (Å, º) top
O1—C1 | 1.365 (2) | C8—H8b | 0.950 |
O1—H1O | 0.822 (19) | C9—C10 | 1.518 (2) |
O2—C2 | 1.3508 (17) | C9—H9a | 0.950 |
O2—H2O | 0.83 (2) | C9—H9b | 0.950 |
O3—C3 | 1.375 (2) | C10—H10a | 0.950 |
O3—H3O | 0.75 (2) | C10—H10b | 0.950 |
O4—C7 | 1.231 (2) | C10—H10c | 0.950 |
O5—C7 | 1.329 (2) | C11—C12 | 1.399 (2) |
O5—C8 | 1.4570 (17) | C11—C16 | 1.391 (2) |
O6—C11 | 1.367 (2) | C12—C13 | 1.388 (2) |
O6—H6O | 0.87 (2) | C13—C14 | 1.379 (2) |
O7—C12 | 1.359 (2) | C14—C15 | 1.395 (2) |
O7—H7O | 0.88 (2) | C14—H14 | 0.950 |
O8—C13 | 1.382 (2) | C15—C16 | 1.397 (2) |
O8—H8O | 0.84 (2) | C15—C17 | 1.483 (2) |
O9—C17 | 1.219 (2) | C16—H16 | 0.950 |
O10—C17 | 1.333 (2) | C18—C19 | 1.506 (3) |
O10—C18 | 1.467 (2) | C18—H18a | 0.950 |
N1—C21 | 1.147 (2) | C18—H18b | 0.950 |
C1—C2 | 1.403 (2) | C19—C20 | 1.531 (2) |
C1—C5 | 1.382 (2) | C19—H19a | 0.950 |
C2—C3 | 1.391 (2) | C19—H19b | 0.950 |
C3—C4 | 1.3824 (19) | C20—H20a | 0.950 |
C4—C6 | 1.401 (2) | C20—H20b | 0.950 |
C4—H4 | 0.950 | C20—H20c | 0.950 |
C5—C6 | 1.401 (2) | C21—C22 | 1.446 (2) |
C5—H5 | 0.950 | C22—H22a | 0.950 |
C6—C7 | 1.4790 (19) | C22—H22b | 0.950 |
C8—C9 | 1.509 (3) | C22—H22c | 0.950 |
C8—H8a | 0.950 | | |
| | | |
O1···H20ci | 2.631 | H5···O6iv | 2.559 |
O2···O9ii | 2.6888 (17) | H5···H6Oiv | 2.203 |
O2···H14ii | 2.487 | H6O···O4vi | 1.86 (2) |
O3···O7 | 2.761 (2) | H6O···H5vi | 2.203 |
O3···O7iii | 2.7346 (17) | H6O···H8Ox | 2.60 (3) |
O3···H7Oiii | 1.91 (2) | H7O···O3iii | 1.91 (2) |
O4···O6iv | 2.725 (2) | H7O···H3Oiii | 2.26 (3) |
O4···H6Oiv | 1.86 (2) | H8O···O4v | 2.04 (2) |
O4···H8Ov | 2.04 (2) | H8O···H6Ox | 2.60 (3) |
O6···O4vi | 2.725 (2) | H8O···H22avii | 2.762 |
O6···H5vi | 2.559 | H8a···N1v | 2.484 |
O6···H19bii | 2.774 | H8b···C6v | 2.794 |
O7···O3 | 2.761 (2) | H9a···H10cxi | 2.659 |
O7···O3iii | 2.7346 (17) | H9a···H19ax | 2.671 |
O7···H3O | 2.16 (2) | H10a···H22cxii | 2.492 |
O8···H3O | 2.23 (2) | H10b···H22cxii | 2.762 |
O8···H22avii | 2.371 | H10c···H9axi | 2.659 |
O9···O2viii | 2.6888 (17) | H14···O2viii | 2.487 |
O9···H2Oviii | 1.92 (2) | H14···H2Oviii | 2.250 |
O9···H22bix | 2.765 | H19a···H9ax | 2.671 |
N1···H1Oviii | 2.39 (2) | H19a···H20axiii | 2.507 |
N1···H8av | 2.484 | H19b···O6viii | 2.774 |
C6···H8bv | 2.794 | H19b···H4x | 2.594 |
H1O···N1ii | 2.39 (2) | H20a···H19axiii | 2.507 |
H2O···O9ii | 1.92 (2) | H20c···O1xiv | 2.631 |
H2O···H14ii | 2.250 | H22a···O8vii | 2.371 |
H2O···H22bvii | 2.599 | H22a···H8Ovii | 2.762 |
H3O···O7 | 2.16 (2) | H22b···O9ix | 2.765 |
H3O···O8 | 2.23 (2) | H22b···H2Ovii | 2.599 |
H3O···H7Oiii | 2.26 (3) | H22c···H10axv | 2.492 |
H4···H19bx | 2.594 | H22c···H10bxv | 2.762 |
| | | |
C1—O1—H1O | 108 (2) | O5—C7—C6 | 112.11 (15) |
C2—O2—H2O | 109.8 (14) | O5—C8—C9 | 106.17 (13) |
C3—O3—H3O | 111.4 (17) | C8—C9—C10 | 111.63 (15) |
C7—O5—C8 | 118.77 (13) | O6—C11—C12 | 115.09 (15) |
C11—O6—H6O | 113.2 (13) | O6—C11—C16 | 124.50 (18) |
C12—O7—H7O | 112.4 (16) | C12—C11—C16 | 120.41 (16) |
C13—O8—H8O | 107.8 (19) | O7—C12—C11 | 121.91 (15) |
C17—O10—C18 | 114.46 (13) | O7—C12—C13 | 118.56 (17) |
O1—C1—C2 | 119.50 (13) | C11—C12—C13 | 119.51 (16) |
O1—C1—C5 | 120.49 (17) | O8—C13—C12 | 115.95 (15) |
C2—C1—C5 | 120.01 (18) | O8—C13—C14 | 123.38 (15) |
O2—C2—C1 | 116.42 (17) | C12—C13—C14 | 120.67 (18) |
O2—C2—C3 | 123.76 (16) | C13—C14—C15 | 119.80 (16) |
C1—C2—C3 | 119.82 (13) | C14—C15—C16 | 120.38 (16) |
O3—C3—C2 | 115.35 (12) | C14—C15—C17 | 117.77 (15) |
O3—C3—C4 | 123.96 (18) | C16—C15—C17 | 121.84 (17) |
C2—C3—C4 | 120.62 (17) | C11—C16—C15 | 119.20 (18) |
C3—C4—C6 | 119.49 (18) | O9—C17—O10 | 122.17 (16) |
C1—C5—C6 | 119.83 (17) | O9—C17—C15 | 123.42 (18) |
C4—C6—C5 | 120.17 (13) | O10—C17—C15 | 114.40 (14) |
C4—C6—C7 | 119.51 (17) | O10—C18—C19 | 108.81 (14) |
C5—C6—C7 | 120.29 (16) | C18—C19—C20 | 109.54 (16) |
O4—C7—O5 | 122.70 (13) | N1—C21—C22 | 178.2 (2) |
O4—C7—C6 | 125.19 (18) | | |
Symmetry codes: (i) x+1, y, z+1; (ii) x+1, y, z; (iii) −x+2, −y, −z+1; (iv) x, y, z+1; (v) −x+1, −y, −z+2; (vi) x, y, z−1; (vii) −x+1, −y+1, −z+1; (viii) x−1, y, z; (ix) −x, −y+1, −z+1; (x) −x+1, −y, −z+1; (xi) −x+1, −y−1, −z+2; (xii) x, y−1, z+1; (xiii) −x, −y+1, −z; (xiv) x−1, y, z−1; (xv) x, y+1, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O···O2 | 0.82 (2) | 2.20 (2) | 2.677 (2) | 117 (2) |
O1—H1O···N1ii | 0.82 (2) | 2.39 (2) | 3.1675 (19) | 158 (2) |
O2—H2O···O3 | 0.83 (2) | 2.31 (2) | 2.735 (2) | 112 (2) |
O2—H2O···O9ii | 0.83 (2) | 1.92 (2) | 2.6888 (17) | 153 (2) |
O3—H3O···O7 | 0.75 (2) | 2.16 (2) | 2.761 (2) | 137 (2) |
O3—H3O···O8 | 0.75 (2) | 2.23 (2) | 2.8606 (18) | 142 (2) |
O6—H6O···O4vi | 0.87 (2) | 1.86 (2) | 2.725 (2) | 172 (2) |
O7—H7O···O3iii | 0.88 (2) | 1.91 (2) | 2.7346 (17) | 156 (2) |
O7—H7O···O6 | 0.88 (2) | 2.28 (2) | 2.698 (2) | 109 (2) |
O8—H8O···O4v | 0.84 (2) | 2.04 (2) | 2.8528 (15) | 164 (2) |
Symmetry codes: (ii) x+1, y, z; (iii) −x+2, −y, −z+1; (v) −x+1, −y, −z+2; (vi) x, y, z−1. |
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