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The title compound, [Co(NH
3)
6]
3(C
6H
5O
4S)
8Cl·13H
2O, contains one and a half hexamminecobalt(III) cations, four 4-hydroxybenzenesulfonate anions, one half chloride anion and six and a half water molecules in its asymmetric unit. One [Co(NH
3)
6]
3+ cation lies on a centre of inversion. The [Co(NH
3)
6]
3+ cations and 4-hydroxybenzenesulfonate anions are linked by N—H
O hydrogen bonds into `triple-stranded ribbons'. The chloride anion is disordered in sites between these ribbons.
Supporting information
CCDC reference: 271191
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.009 Å
- Disorder in main residue
- R factor = 0.069
- wR factor = 0.165
- Data-to-parameter ratio = 15.8
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT245_ALERT_2_A U(iso) H11W Smaller than U(eq) O7W by ... 0.15 AngSq
Alert level B
PLAT215_ALERT_3_B Disordered O7W has ADP max/min Ratio ....... 4.50
PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.33 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.31 Ratio
PLAT417_ALERT_2_B Short Inter D-H..H-D H2 .. H11W .. 1.80 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H2 .. H14W .. 2.06 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H5W .. H33 .. 1.88 Ang.
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT213_ALERT_2_C Atom O1 has ADP max/min Ratio ............. 3.10 prola
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.78 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S3
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.51
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O8W
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H12 .. 2.14 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H3 .. H9W .. 2.10 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H3 .. H12W .. 2.14 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14W .. O8W .. 2.79 Ang.
PLAT481_ALERT_4_C Long D...A H-Bond Reported O7W .. O8W .. 3.62 Ang.
1 ALERT level A = In general: serious problem
6 ALERT level B = Potentially serious problem
13 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
12 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker–Nonius, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Hexaamminecobalt(III)–4-hydroxybenzenesulfonate–chloride–water (3/8/1/13)
top
Crystal data top
[Co(NH3)6]3(C6H6O4S)8Cl·13H2O | F(000) = 2240 |
Mr = 2138.34 | Dx = 1.588 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3684 reflections |
a = 22.980 (1) Å | θ = 2.7–26.1° |
b = 7.8559 (3) Å | µ = 0.87 mm−1 |
c = 26.5747 (11) Å | T = 180 K |
β = 111.203 (2)° | Lath, orange |
V = 4472.7 (3) Å3 | 0.25 × 0.08 × 0.02 mm |
Z = 2 | |
Data collection top
Bruker–Nonius X8APEX-II CCD diffractometer | 9053 independent reflections |
Radiation source: fine-focus sealed tube | 6268 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.053 |
thin–slice ω and φ scans | θmax = 26.4°, θmin = 3.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −28→28 |
Tmin = 0.773, Tmax = 0.983 | k = −9→9 |
25759 measured reflections | l = −33→33 |
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)] = 0.069 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.165 | H-atom parameters constrained |
S = 1.11 | w = 1/[σ2(Fo2) + 28.5287P] where P = (Fo2 + 2Fc2)/3 |
9053 reflections | (Δ/σ)max = 0.001 |
574 parameters | Δρmax = 0.92 e Å−3 |
0 restraints | Δρmin = −0.62 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 | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.5000 | 0.5000 | 0.5000 | 0.0231 (2) | |
Co2 | 0.82238 (3) | 0.24990 (10) | 0.49529 (3) | 0.02300 (18) | |
N1 | 0.4608 (2) | 0.4797 (6) | 0.42136 (17) | 0.0295 (11) | |
H11 | 0.4542 | 0.5853 | 0.4063 | 0.044* | |
H12 | 0.4237 | 0.4242 | 0.4128 | 0.044* | |
H13 | 0.4864 | 0.4200 | 0.4085 | 0.044* | |
N2 | 0.4869 (2) | 0.7455 (6) | 0.49574 (19) | 0.0319 (11) | |
H21 | 0.5178 | 0.7967 | 0.4875 | 0.048* | |
H22 | 0.4873 | 0.7850 | 0.5281 | 0.048* | |
H23 | 0.4493 | 0.7694 | 0.4697 | 0.048* | |
N3 | 0.5820 (2) | 0.5236 (6) | 0.49322 (18) | 0.0296 (11) | |
H31 | 0.5874 | 0.6333 | 0.4848 | 0.044* | |
H32 | 0.5839 | 0.4535 | 0.4666 | 0.044* | |
H33 | 0.6125 | 0.4950 | 0.5250 | 0.044* | |
N4 | 0.8847 (2) | 0.4182 (6) | 0.49490 (18) | 0.0287 (11) | |
H41 | 0.8694 | 0.4826 | 0.4645 | 0.043* | |
H42 | 0.9200 | 0.3640 | 0.4956 | 0.043* | |
H43 | 0.8937 | 0.4864 | 0.5244 | 0.043* | |
N5 | 0.7596 (2) | 0.0797 (6) | 0.49515 (19) | 0.0304 (11) | |
H51 | 0.7389 | 0.0434 | 0.4608 | 0.046* | |
H52 | 0.7321 | 0.1272 | 0.5085 | 0.046* | |
H53 | 0.7789 | −0.0103 | 0.5161 | 0.046* | |
N6 | 0.8804 (2) | 0.0602 (6) | 0.49977 (19) | 0.0309 (11) | |
H61 | 0.9186 | 0.1026 | 0.5036 | 0.046* | |
H62 | 0.8656 | −0.0031 | 0.4691 | 0.046* | |
H63 | 0.8837 | −0.0063 | 0.5287 | 0.046* | |
N7 | 0.8513 (2) | 0.2562 (6) | 0.57460 (17) | 0.0270 (10) | |
H71 | 0.8879 | 0.3145 | 0.5878 | 0.040* | |
H72 | 0.8572 | 0.1480 | 0.5878 | 0.040* | |
H73 | 0.8221 | 0.3090 | 0.5849 | 0.040* | |
N8 | 0.7890 (2) | 0.2428 (6) | 0.41604 (18) | 0.0303 (11) | |
H81 | 0.8100 | 0.3185 | 0.4030 | 0.046* | |
H82 | 0.7478 | 0.2704 | 0.4037 | 0.046* | |
H83 | 0.7937 | 0.1361 | 0.4047 | 0.046* | |
N9 | 0.7653 (2) | 0.4408 (6) | 0.49162 (18) | 0.0279 (11) | |
H91 | 0.7281 | 0.3992 | 0.4912 | 0.042* | |
H92 | 0.7590 | 0.5020 | 0.4610 | 0.042* | |
H93 | 0.7823 | 0.5092 | 0.5209 | 0.042* | |
S1 | 0.68924 (7) | 0.19181 (19) | 0.59717 (6) | 0.0281 (3) | |
O11 | 0.62978 (19) | 0.2316 (7) | 0.60129 (17) | 0.0453 (12) | |
O12 | 0.6904 (2) | 0.0225 (6) | 0.57482 (17) | 0.0442 (11) | |
O13 | 0.7084 (2) | 0.3182 (6) | 0.56673 (17) | 0.0419 (11) | |
O1 | 0.8755 (3) | 0.1715 (8) | 0.8165 (2) | 0.093 (2) | |
H1 | 0.8625 | 0.1975 | 0.8413 | 0.140* | |
C11 | 0.7445 (3) | 0.1910 (7) | 0.6633 (2) | 0.0277 (13) | |
C12 | 0.7356 (3) | 0.2882 (8) | 0.7029 (2) | 0.0416 (17) | |
H12A | 0.6993 | 0.3569 | 0.6947 | 0.050* | |
C13 | 0.7794 (4) | 0.2858 (10) | 0.7544 (3) | 0.063 (2) | |
H13A | 0.7738 | 0.3544 | 0.7818 | 0.075* | |
C14 | 0.8311 (4) | 0.1838 (10) | 0.7662 (2) | 0.054 (2) | |
C15 | 0.8413 (3) | 0.0885 (8) | 0.7269 (2) | 0.0362 (15) | |
H15A | 0.8783 | 0.0227 | 0.7351 | 0.043* | |
C16 | 0.7974 (3) | 0.0892 (8) | 0.6754 (2) | 0.0307 (13) | |
H16A | 0.8032 | 0.0205 | 0.6481 | 0.037* | |
S2 | 0.60631 (7) | 0.2219 (2) | 0.38147 (6) | 0.0305 (3) | |
O21 | 0.5582 (2) | 0.2586 (6) | 0.40289 (17) | 0.0455 (11) | |
O22 | 0.65748 (19) | 0.3476 (6) | 0.39856 (16) | 0.0385 (11) | |
O23 | 0.6308 (2) | 0.0500 (6) | 0.39430 (17) | 0.0451 (12) | |
O2 | 0.4862 (2) | 0.2970 (6) | 0.14565 (16) | 0.0470 (12) | |
H2 | 0.5044 | 0.3594 | 0.1302 | 0.071* | |
C21 | 0.5722 (3) | 0.2440 (8) | 0.3105 (2) | 0.0300 (13) | |
C22 | 0.6061 (3) | 0.3079 (9) | 0.2812 (2) | 0.0366 (15) | |
H22A | 0.6484 | 0.3401 | 0.2991 | 0.044* | |
C23 | 0.5784 (3) | 0.3252 (10) | 0.2259 (3) | 0.0447 (17) | |
H23A | 0.6017 | 0.3686 | 0.2056 | 0.054* | |
C24 | 0.5166 (3) | 0.2789 (8) | 0.2001 (2) | 0.0332 (14) | |
C25 | 0.4829 (3) | 0.2104 (9) | 0.2292 (2) | 0.0403 (16) | |
H25A | 0.4409 | 0.1746 | 0.2113 | 0.048* | |
C26 | 0.5108 (3) | 0.1949 (9) | 0.2844 (3) | 0.0405 (16) | |
H26A | 0.4877 | 0.1501 | 0.3047 | 0.049* | |
S3 | 0.77903 (8) | 0.7509 (2) | 0.38454 (6) | 0.0354 (4) | |
O31 | 0.8164 (3) | 0.5970 (6) | 0.39502 (18) | 0.0603 (15) | |
O32 | 0.7410 (3) | 0.7648 (8) | 0.41727 (18) | 0.0682 (16) | |
O33 | 0.8197 (2) | 0.8984 (6) | 0.38967 (17) | 0.0496 (13) | |
O3 | 0.6232 (2) | 0.7417 (7) | 0.15322 (17) | 0.0528 (13) | |
H3 | 0.6092 | 0.6475 | 0.1391 | 0.079* | |
C31 | 0.7295 (3) | 0.7420 (8) | 0.3160 (2) | 0.0303 (13) | |
C32 | 0.7447 (3) | 0.6385 (8) | 0.2809 (2) | 0.0384 (15) | |
H32A | 0.7803 | 0.5665 | 0.2940 | 0.046* | |
C33 | 0.7087 (3) | 0.6391 (9) | 0.2268 (3) | 0.0440 (17) | |
H33A | 0.7196 | 0.5685 | 0.2025 | 0.053* | |
C34 | 0.6569 (3) | 0.7418 (9) | 0.2078 (2) | 0.0358 (14) | |
C35 | 0.6406 (3) | 0.8450 (8) | 0.2429 (2) | 0.0367 (15) | |
H35A | 0.6046 | 0.9152 | 0.2298 | 0.044* | |
C36 | 0.6772 (3) | 0.8453 (8) | 0.2972 (2) | 0.0361 (15) | |
H36A | 0.6666 | 0.9161 | 0.3216 | 0.043* | |
S4 | 0.86651 (7) | 0.70793 (19) | 0.61147 (6) | 0.0300 (3) | |
O41 | 0.9100 (2) | 0.6124 (6) | 0.59365 (16) | 0.0415 (11) | |
O42 | 0.8585 (2) | 0.8823 (5) | 0.59068 (16) | 0.0446 (12) | |
O43 | 0.80818 (19) | 0.6178 (6) | 0.59952 (16) | 0.0400 (11) | |
O4 | 0.9902 (2) | 0.7185 (6) | 0.84860 (15) | 0.0426 (11) | |
H4 | 1.0276 | 0.7506 | 0.8608 | 0.064* | |
C41 | 0.9022 (3) | 0.7196 (7) | 0.6827 (2) | 0.0276 (12) | |
C42 | 0.8734 (3) | 0.6512 (8) | 0.7152 (2) | 0.0340 (14) | |
H42A | 0.8330 | 0.6020 | 0.6997 | 0.041* | |
C43 | 0.9035 (3) | 0.6545 (9) | 0.7705 (2) | 0.0384 (16) | |
H43A | 0.8833 | 0.6082 | 0.7929 | 0.046* | |
C44 | 0.9617 (3) | 0.7231 (8) | 0.7936 (2) | 0.0327 (14) | |
C45 | 0.9912 (3) | 0.7943 (8) | 0.7609 (2) | 0.0340 (14) | |
H45A | 1.0315 | 0.8437 | 0.7765 | 0.041* | |
C46 | 0.9606 (3) | 0.7915 (7) | 0.7055 (2) | 0.0319 (14) | |
H46A | 0.9801 | 0.8398 | 0.6828 | 0.038* | |
O1W | 0.4065 (2) | 0.0930 (6) | 0.51979 (17) | 0.0469 (12) | |
H1W | 0.4009 | 0.0459 | 0.5461 | 0.070* | |
H2W | 0.3784 | 0.0611 | 0.4911 | 0.070* | |
O2W | 0.3930 (2) | 0.3208 (6) | 0.61300 (18) | 0.0442 (11) | |
H3W | 0.3677 | 0.2399 | 0.6083 | 0.066* | |
H4W | 0.3741 | 0.4134 | 0.6111 | 0.066* | |
O3W | 0.3201 (2) | 0.3182 (6) | 0.39805 (18) | 0.0469 (12) | |
H5W | 0.3229 | 0.4069 | 0.4164 | 0.070* | |
H6W | 0.2847 | 0.2744 | 0.3911 | 0.070* | |
O4W | 0.4405 (2) | 0.0766 (6) | 0.3994 (2) | 0.0524 (13) | |
H7W | 0.4710 | 0.0295 | 0.3948 | 0.079* | |
H8W | 0.4122 | 0.0038 | 0.3948 | 0.079* | |
O5W | 0.9642 (3) | 0.4596 (9) | 0.3898 (2) | 0.081 (2) | |
H9W | 0.9491 | 0.3610 | 0.3839 | 0.121* | |
H10W | 1.0024 | 0.4539 | 0.3950 | 0.121* | |
Cl1 | 0.9852 (2) | 0.7433 (7) | 0.49309 (19) | 0.0448 (10) | 0.50 |
O6W | 0.9585 (5) | 1.0010 (14) | 0.4028 (4) | 0.054 (3) | 0.50 |
H11W | 0.9534 | 0.9035 | 0.4136 | 0.081* | 0.50 |
H12W | 0.9694 | 1.0686 | 0.4291 | 0.081* | 0.50 |
O7W | 0.9358 (6) | 0.841 (5) | 0.4052 (5) | 0.233 (18) | 0.50 |
H13W | 0.8975 | 0.8449 | 0.4000 | 0.349* | 0.50 |
H14W | 0.9534 | 0.9273 | 0.4231 | 0.349* | 0.50 |
O8W | 1.0064 (6) | 0.781 (2) | 0.5137 (6) | 0.072 (5) | 0.50 |
H15W | 0.9815 | 0.7571 | 0.4825 | 0.107* | 0.50 |
H16W | 0.9964 | 0.7267 | 0.5365 | 0.107* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0214 (5) | 0.0256 (6) | 0.0207 (5) | 0.0028 (5) | 0.0056 (4) | −0.0009 (4) |
Co2 | 0.0217 (4) | 0.0267 (4) | 0.0199 (3) | 0.0006 (3) | 0.0066 (3) | −0.0005 (3) |
N1 | 0.032 (3) | 0.031 (3) | 0.024 (2) | 0.001 (2) | 0.008 (2) | 0.000 (2) |
N2 | 0.029 (3) | 0.033 (3) | 0.033 (3) | 0.003 (2) | 0.010 (2) | 0.002 (2) |
N3 | 0.027 (3) | 0.033 (3) | 0.027 (2) | 0.001 (2) | 0.007 (2) | 0.001 (2) |
N4 | 0.031 (3) | 0.029 (3) | 0.026 (2) | 0.000 (2) | 0.010 (2) | −0.001 (2) |
N5 | 0.026 (3) | 0.034 (3) | 0.031 (3) | 0.002 (2) | 0.009 (2) | 0.001 (2) |
N6 | 0.033 (3) | 0.031 (3) | 0.029 (3) | −0.002 (2) | 0.011 (2) | −0.003 (2) |
N7 | 0.031 (3) | 0.025 (2) | 0.025 (2) | 0.005 (2) | 0.011 (2) | −0.006 (2) |
N8 | 0.031 (3) | 0.031 (3) | 0.028 (2) | 0.004 (2) | 0.010 (2) | −0.001 (2) |
N9 | 0.025 (3) | 0.028 (3) | 0.024 (2) | −0.004 (2) | 0.001 (2) | 0.001 (2) |
S1 | 0.0239 (7) | 0.0316 (8) | 0.0281 (7) | 0.0018 (6) | 0.0086 (6) | 0.0033 (6) |
O11 | 0.025 (2) | 0.069 (3) | 0.041 (2) | 0.011 (2) | 0.0121 (19) | 0.004 (2) |
O12 | 0.049 (3) | 0.036 (3) | 0.035 (2) | 0.002 (2) | 0.000 (2) | −0.005 (2) |
O13 | 0.045 (3) | 0.048 (3) | 0.034 (2) | −0.005 (2) | 0.015 (2) | 0.010 (2) |
O1 | 0.127 (6) | 0.084 (4) | 0.029 (3) | 0.057 (4) | −0.020 (3) | −0.014 (3) |
C11 | 0.032 (3) | 0.031 (3) | 0.022 (3) | 0.001 (3) | 0.012 (2) | 0.005 (2) |
C12 | 0.051 (4) | 0.042 (4) | 0.034 (3) | 0.022 (3) | 0.018 (3) | −0.001 (3) |
C13 | 0.095 (6) | 0.060 (5) | 0.026 (3) | 0.045 (5) | 0.013 (4) | −0.005 (3) |
C14 | 0.076 (5) | 0.049 (4) | 0.022 (3) | 0.018 (4) | −0.002 (3) | −0.002 (3) |
C15 | 0.035 (4) | 0.036 (4) | 0.031 (3) | 0.011 (3) | 0.004 (3) | 0.000 (3) |
C16 | 0.030 (3) | 0.034 (3) | 0.027 (3) | 0.004 (3) | 0.009 (2) | −0.003 (3) |
S2 | 0.0278 (8) | 0.0351 (9) | 0.0270 (7) | 0.0052 (7) | 0.0083 (6) | −0.0013 (6) |
O21 | 0.042 (3) | 0.061 (3) | 0.038 (2) | 0.009 (2) | 0.019 (2) | −0.003 (2) |
O22 | 0.032 (2) | 0.042 (3) | 0.032 (2) | −0.004 (2) | 0.0004 (18) | −0.002 (2) |
O23 | 0.068 (3) | 0.033 (2) | 0.035 (2) | 0.014 (2) | 0.019 (2) | 0.001 (2) |
O2 | 0.040 (3) | 0.063 (3) | 0.029 (2) | −0.012 (2) | 0.0024 (19) | 0.003 (2) |
C21 | 0.027 (3) | 0.032 (3) | 0.029 (3) | −0.002 (3) | 0.007 (2) | −0.002 (3) |
C22 | 0.023 (3) | 0.053 (4) | 0.033 (3) | −0.007 (3) | 0.009 (3) | −0.002 (3) |
C23 | 0.032 (4) | 0.066 (5) | 0.034 (3) | −0.009 (3) | 0.010 (3) | 0.006 (3) |
C24 | 0.033 (3) | 0.039 (4) | 0.026 (3) | −0.004 (3) | 0.008 (2) | 0.003 (3) |
C25 | 0.029 (3) | 0.050 (4) | 0.033 (3) | −0.011 (3) | 0.001 (3) | −0.002 (3) |
C26 | 0.030 (3) | 0.054 (4) | 0.037 (3) | −0.007 (3) | 0.011 (3) | 0.008 (3) |
S3 | 0.0500 (10) | 0.0289 (8) | 0.0245 (7) | 0.0043 (8) | 0.0103 (7) | 0.0021 (6) |
O31 | 0.088 (4) | 0.040 (3) | 0.035 (3) | 0.018 (3) | 0.000 (3) | 0.003 (2) |
O32 | 0.073 (4) | 0.107 (5) | 0.030 (2) | 0.000 (4) | 0.025 (2) | 0.007 (3) |
O33 | 0.073 (4) | 0.034 (3) | 0.031 (2) | −0.014 (2) | 0.006 (2) | −0.001 (2) |
O3 | 0.049 (3) | 0.073 (4) | 0.030 (2) | 0.003 (3) | 0.008 (2) | −0.003 (2) |
C31 | 0.037 (3) | 0.029 (3) | 0.025 (3) | −0.001 (3) | 0.011 (2) | 0.004 (3) |
C32 | 0.043 (4) | 0.038 (4) | 0.031 (3) | 0.006 (3) | 0.009 (3) | −0.001 (3) |
C33 | 0.052 (4) | 0.044 (4) | 0.031 (3) | 0.018 (3) | 0.009 (3) | −0.003 (3) |
C34 | 0.036 (3) | 0.043 (4) | 0.028 (3) | −0.001 (3) | 0.011 (3) | −0.004 (3) |
C35 | 0.033 (3) | 0.041 (4) | 0.040 (3) | 0.011 (3) | 0.017 (3) | 0.009 (3) |
C36 | 0.052 (4) | 0.031 (3) | 0.033 (3) | 0.008 (3) | 0.025 (3) | −0.001 (3) |
S4 | 0.0344 (8) | 0.0289 (8) | 0.0235 (7) | 0.0054 (6) | 0.0067 (6) | −0.0017 (6) |
O41 | 0.037 (3) | 0.048 (3) | 0.034 (2) | 0.005 (2) | 0.0067 (19) | −0.017 (2) |
O42 | 0.073 (3) | 0.029 (2) | 0.026 (2) | 0.008 (2) | 0.010 (2) | 0.0050 (18) |
O43 | 0.031 (2) | 0.049 (3) | 0.033 (2) | −0.005 (2) | 0.0040 (19) | −0.008 (2) |
O4 | 0.036 (2) | 0.063 (3) | 0.025 (2) | −0.004 (2) | 0.0064 (18) | 0.001 (2) |
C41 | 0.031 (3) | 0.025 (3) | 0.026 (3) | 0.000 (3) | 0.008 (2) | 0.000 (2) |
C42 | 0.028 (3) | 0.040 (4) | 0.030 (3) | −0.003 (3) | 0.005 (3) | 0.002 (3) |
C43 | 0.035 (4) | 0.055 (4) | 0.028 (3) | −0.003 (3) | 0.013 (3) | 0.008 (3) |
C44 | 0.036 (3) | 0.037 (4) | 0.024 (3) | 0.010 (3) | 0.009 (2) | 0.008 (3) |
C45 | 0.036 (3) | 0.032 (3) | 0.030 (3) | −0.006 (3) | 0.006 (3) | −0.001 (3) |
C46 | 0.040 (3) | 0.028 (3) | 0.029 (3) | −0.006 (3) | 0.014 (3) | 0.004 (2) |
O1W | 0.050 (3) | 0.052 (3) | 0.033 (2) | −0.015 (2) | 0.008 (2) | 0.001 (2) |
O2W | 0.036 (3) | 0.038 (3) | 0.051 (3) | 0.001 (2) | 0.006 (2) | 0.002 (2) |
O3W | 0.051 (3) | 0.046 (3) | 0.045 (3) | 0.005 (2) | 0.018 (2) | 0.004 (2) |
O4W | 0.047 (3) | 0.050 (3) | 0.066 (3) | −0.004 (2) | 0.027 (3) | −0.001 (3) |
O5W | 0.055 (4) | 0.111 (5) | 0.079 (4) | −0.036 (4) | 0.027 (3) | −0.034 (4) |
Cl1 | 0.033 (2) | 0.046 (2) | 0.058 (3) | 0.003 (2) | 0.020 (2) | 0.013 (2) |
O6W | 0.045 (6) | 0.061 (7) | 0.047 (6) | 0.021 (5) | 0.007 (5) | −0.006 (5) |
O7W | 0.043 (8) | 0.62 (5) | 0.045 (8) | −0.069 (18) | 0.022 (6) | −0.088 (18) |
O8W | 0.038 (8) | 0.072 (11) | 0.078 (11) | −0.001 (7) | −0.012 (6) | 0.018 (8) |
Geometric parameters (Å, º) top
Co1—N2 | 1.949 (5) | C21—C22 | 1.379 (8) |
Co1—N2i | 1.949 (5) | C21—C26 | 1.383 (8) |
Co1—N1i | 1.960 (4) | C22—C23 | 1.381 (8) |
Co1—N1 | 1.960 (4) | C22—H22A | 0.950 |
Co1—N3i | 1.965 (4) | C23—C24 | 1.383 (8) |
Co1—N3 | 1.965 (4) | C23—H23A | 0.950 |
Co2—N4 | 1.952 (5) | C24—C25 | 1.386 (8) |
Co2—N8 | 1.964 (4) | C25—C26 | 1.377 (8) |
Co2—N5 | 1.965 (5) | C25—H25A | 0.950 |
Co2—N7 | 1.968 (4) | C26—H26A | 0.950 |
Co2—N9 | 1.972 (5) | S3—O32 | 1.443 (5) |
Co2—N6 | 1.974 (5) | S3—O31 | 1.451 (5) |
N1—H11 | 0.910 | S3—O33 | 1.464 (5) |
N1—H12 | 0.910 | S3—C31 | 1.765 (6) |
N1—H13 | 0.910 | O3—C34 | 1.376 (7) |
N2—H21 | 0.910 | O3—H3 | 0.840 |
N2—H22 | 0.910 | C31—C32 | 1.376 (8) |
N2—H23 | 0.910 | C31—C36 | 1.384 (8) |
N3—H31 | 0.910 | C32—C33 | 1.376 (8) |
N3—H32 | 0.910 | C32—H32A | 0.950 |
N3—H33 | 0.910 | C33—C34 | 1.374 (9) |
N4—H41 | 0.910 | C33—H33A | 0.950 |
N4—H42 | 0.910 | C34—C35 | 1.386 (8) |
N4—H43 | 0.910 | C35—C36 | 1.383 (8) |
N5—H51 | 0.910 | C35—H35A | 0.950 |
N5—H52 | 0.910 | C36—H36A | 0.950 |
N5—H53 | 0.910 | S4—O43 | 1.446 (4) |
N6—H61 | 0.910 | S4—O41 | 1.460 (4) |
N6—H62 | 0.910 | S4—O42 | 1.464 (4) |
N6—H63 | 0.910 | S4—C41 | 1.773 (6) |
N7—H71 | 0.910 | O4—C44 | 1.370 (6) |
N7—H72 | 0.910 | O4—H4 | 0.840 |
N7—H73 | 0.910 | C41—C42 | 1.372 (8) |
N8—H81 | 0.910 | C41—C46 | 1.379 (8) |
N8—H82 | 0.910 | C42—C43 | 1.380 (8) |
N8—H83 | 0.910 | C42—H42A | 0.950 |
N9—H91 | 0.910 | C43—C44 | 1.365 (8) |
N9—H92 | 0.910 | C43—H43A | 0.950 |
N9—H93 | 0.910 | C44—C45 | 1.396 (8) |
S1—O11 | 1.444 (4) | C45—C46 | 1.385 (8) |
S1—O13 | 1.446 (4) | C45—H45A | 0.950 |
S1—O12 | 1.461 (5) | C46—H46A | 0.950 |
S1—C11 | 1.756 (6) | O1W—H1W | 0.840 |
O1—C14 | 1.361 (8) | O1W—H2W | 0.840 |
O1—H1 | 0.840 | O2W—H3W | 0.840 |
C11—C12 | 1.374 (8) | O2W—H4W | 0.840 |
C11—C16 | 1.394 (8) | O3W—H5W | 0.840 |
C12—C13 | 1.376 (9) | O3W—H6W | 0.840 |
C12—H12A | 0.950 | O4W—H7W | 0.840 |
C13—C14 | 1.374 (10) | O4W—H8W | 0.840 |
C13—H13A | 0.950 | O5W—H9W | 0.840 |
C14—C15 | 1.373 (9) | O5W—H10W | 0.840 |
C15—C16 | 1.375 (8) | O6W—H11W | 0.840 |
C15—H15A | 0.950 | O6W—H12W | 0.840 |
C16—H16A | 0.950 | O7W—H13W | 0.840 |
S2—O21 | 1.443 (4) | O7W—H14W | 0.840 |
S2—O23 | 1.455 (4) | O8W—H15W | 0.840 |
S2—O22 | 1.476 (4) | O8W—H16W | 0.840 |
S2—C21 | 1.770 (6) | CL1—O5W | 3.431 (8) |
O2—C24 | 1.368 (7) | Cl1—O6W | 3.028 (12) |
O2—H2 | 0.840 | | |
| | | |
N2—Co1—N2i | 179.999 (1) | C13—C12—H12A | 120.1 |
N2—Co1—N1i | 89.0 (2) | C14—C13—C12 | 119.7 (6) |
N2i—Co1—N1i | 91.0 (2) | C14—C13—H13A | 120.1 |
N2—Co1—N1 | 91.0 (2) | C12—C13—H13A | 120.1 |
N2i—Co1—N1 | 89.0 (2) | O1—C14—C15 | 115.9 (7) |
N1i—Co1—N1 | 180.000 (1) | O1—C14—C13 | 123.0 (6) |
N2—Co1—N3i | 88.0 (2) | C15—C14—C13 | 121.1 (6) |
N2i—Co1—N3i | 92.0 (2) | C14—C15—C16 | 119.3 (6) |
N1i—Co1—N3i | 89.75 (19) | C14—C15—H15A | 120.3 |
N1—Co1—N3i | 90.25 (19) | C16—C15—H15A | 120.3 |
N2—Co1—N3 | 92.0 (2) | C15—C16—C11 | 119.8 (5) |
N2i—Co1—N3 | 88.0 (2) | C15—C16—H16A | 120.1 |
N1i—Co1—N3 | 90.25 (19) | C11—C16—H16A | 120.1 |
N1—Co1—N3 | 89.75 (19) | O21—S2—O23 | 112.3 (3) |
N3i—Co1—N3 | 180.0 (3) | O21—S2—O22 | 112.5 (3) |
N4—Co2—N8 | 90.9 (2) | O23—S2—O22 | 110.6 (3) |
N4—Co2—N5 | 179.5 (2) | O21—S2—C21 | 107.1 (3) |
N8—Co2—N5 | 88.7 (2) | O23—S2—C21 | 109.0 (3) |
N4—Co2—N7 | 91.4 (2) | O22—S2—C21 | 105.0 (3) |
N8—Co2—N7 | 177.0 (2) | C24—O2—H2 | 115.1 |
N5—Co2—N7 | 89.0 (2) | C22—C21—C26 | 120.0 (5) |
N4—Co2—N9 | 87.8 (2) | C22—C21—S2 | 120.9 (4) |
N8—Co2—N9 | 88.49 (19) | C26—C21—S2 | 119.1 (5) |
N5—Co2—N9 | 92.45 (19) | C21—C22—C23 | 119.9 (6) |
N7—Co2—N9 | 89.71 (19) | C21—C22—H22A | 120.0 |
N4—Co2—N6 | 91.8 (2) | C23—C22—H22A | 120.0 |
N8—Co2—N6 | 92.1 (2) | C22—C23—C24 | 119.8 (6) |
N5—Co2—N6 | 88.0 (2) | C22—C23—H23A | 120.1 |
N7—Co2—N6 | 89.73 (19) | C24—C23—H23A | 120.1 |
N9—Co2—N6 | 179.3 (2) | O2—C24—C23 | 122.5 (5) |
Co1—N1—H11 | 109.5 | O2—C24—C25 | 117.1 (5) |
Co1—N1—H12 | 109.5 | C23—C24—C25 | 120.4 (5) |
H11—N1—H12 | 109.5 | C26—C25—C24 | 119.3 (6) |
Co1—N1—H13 | 109.5 | C26—C25—H25A | 120.3 |
H11—N1—H13 | 109.5 | C24—C25—H25A | 120.3 |
H12—N1—H13 | 109.5 | C25—C26—C21 | 120.5 (6) |
Co1—N2—H21 | 109.5 | C25—C26—H26A | 119.8 |
Co1—N2—H22 | 109.5 | C21—C26—H26A | 119.8 |
H21—N2—H22 | 109.5 | O32—S3—O31 | 113.1 (3) |
Co1—N2—H23 | 109.4 | O32—S3—O33 | 113.0 (3) |
H21—N2—H23 | 109.5 | O31—S3—O33 | 109.1 (3) |
H22—N2—H23 | 109.5 | O32—S3—C31 | 108.6 (3) |
Co1—N3—H31 | 109.5 | O31—S3—C31 | 106.3 (3) |
Co1—N3—H32 | 109.4 | O33—S3—C31 | 106.2 (3) |
H31—N3—H32 | 109.5 | C34—O3—H3 | 116.8 |
Co1—N3—H33 | 109.5 | C32—C31—C36 | 120.1 (5) |
H31—N3—H33 | 109.5 | C32—C31—S3 | 119.7 (5) |
H32—N3—H33 | 109.5 | C36—C31—S3 | 120.0 (5) |
Co2—N4—H41 | 109.4 | C31—C32—C33 | 120.2 (6) |
Co2—N4—H42 | 109.5 | C31—C32—H32A | 119.9 |
H41—N4—H42 | 109.5 | C33—C32—H32A | 119.9 |
Co2—N4—H43 | 109.5 | C34—C33—C32 | 120.0 (6) |
H41—N4—H43 | 109.5 | C34—C33—H33A | 120.0 |
H42—N4—H43 | 109.5 | C32—C33—H33A | 120.0 |
Co2—N5—H51 | 109.5 | C33—C34—O3 | 118.0 (6) |
Co2—N5—H52 | 109.5 | C33—C34—C35 | 120.3 (6) |
H51—N5—H52 | 109.5 | O3—C34—C35 | 121.7 (6) |
Co2—N5—H53 | 109.5 | C36—C35—C34 | 119.6 (6) |
H51—N5—H53 | 109.5 | C36—C35—H35A | 120.2 |
H52—N5—H53 | 109.4 | C34—C35—H35A | 120.2 |
Co2—N6—H61 | 109.5 | C35—C36—C31 | 119.8 (5) |
Co2—N6—H62 | 109.4 | C35—C36—H36A | 120.1 |
H61—N6—H62 | 109.5 | C31—C36—H36A | 120.1 |
Co2—N6—H63 | 109.5 | O43—S4—O41 | 111.5 (3) |
H61—N6—H63 | 109.5 | O43—S4—O42 | 113.3 (3) |
H62—N6—H63 | 109.5 | O41—S4—O42 | 111.5 (3) |
Co2—N7—H71 | 109.5 | O43—S4—C41 | 107.1 (3) |
Co2—N7—H72 | 109.5 | O41—S4—C41 | 105.5 (3) |
H71—N7—H72 | 109.5 | O42—S4—C41 | 107.5 (3) |
Co2—N7—H73 | 109.4 | C44—O4—H4 | 115.6 |
H71—N7—H73 | 109.5 | C42—C41—C46 | 120.0 (5) |
H72—N7—H73 | 109.5 | C42—C41—S4 | 120.6 (4) |
Co2—N8—H81 | 109.5 | C46—C41—S4 | 119.3 (4) |
Co2—N8—H82 | 109.5 | C41—C42—C43 | 119.4 (6) |
H81—N8—H82 | 109.5 | C41—C42—H42A | 120.3 |
Co2—N8—H83 | 109.5 | C43—C42—H42A | 120.3 |
H81—N8—H83 | 109.4 | C44—C43—C42 | 121.3 (6) |
H82—N8—H83 | 109.5 | C44—C43—H43A | 119.4 |
Co2—N9—H91 | 109.4 | C42—C43—H43A | 119.4 |
Co2—N9—H92 | 109.5 | C43—C44—O4 | 118.9 (5) |
H91—N9—H92 | 109.5 | C43—C44—C45 | 119.7 (5) |
Co2—N9—H93 | 109.5 | O4—C44—C45 | 121.4 (5) |
H91—N9—H93 | 109.5 | C46—C45—C44 | 118.8 (6) |
H92—N9—H93 | 109.5 | C46—C45—H45A | 120.6 |
O11—S1—O13 | 112.4 (3) | C44—C45—H45A | 120.6 |
O11—S1—O12 | 112.6 (3) | C41—C46—C45 | 120.8 (5) |
O13—S1—O12 | 110.1 (3) | C41—C46—H46A | 119.6 |
O11—S1—C11 | 106.6 (3) | C45—C46—H46A | 119.6 |
O13—S1—C11 | 107.8 (3) | H1W—O1W—H2W | 109.0 |
O12—S1—C11 | 106.9 (3) | H3W—O2W—H4W | 109.3 |
C14—O1—H1 | 113.6 | H5W—O3W—H6W | 109.2 |
C12—C11—C16 | 120.1 (5) | H7W—O4W—H8W | 108.7 |
C12—C11—S1 | 120.7 (5) | H9W—O5W—H10W | 108.5 |
C16—C11—S1 | 119.2 (4) | H11W—O6W—H12W | 109.3 |
C11—C12—C13 | 119.8 (6) | H13W—O7W—H14W | 109.3 |
C11—C12—H12A | 120.1 | H15W—O8W—H16W | 109.3 |
| | | |
O11—S1—C11—C12 | −27.4 (6) | O32—S3—C31—C32 | −142.6 (5) |
O13—S1—C11—C12 | 93.5 (6) | O31—S3—C31—C32 | −20.6 (6) |
O12—S1—C11—C12 | −148.1 (5) | O33—S3—C31—C32 | 95.6 (6) |
O11—S1—C11—C16 | 152.0 (5) | O32—S3—C31—C36 | 40.7 (6) |
O13—S1—C11—C16 | −87.0 (5) | O31—S3—C31—C36 | 162.8 (5) |
O12—S1—C11—C16 | 31.4 (6) | O33—S3—C31—C36 | −81.1 (6) |
C16—C11—C12—C13 | 0.5 (10) | C36—C31—C32—C33 | 0.9 (10) |
S1—C11—C12—C13 | 180.0 (6) | S3—C31—C32—C33 | −175.7 (5) |
C11—C12—C13—C14 | −1.2 (12) | C31—C32—C33—C34 | −0.7 (11) |
C12—C13—C14—O1 | −178.2 (8) | C32—C33—C34—O3 | 178.3 (6) |
C12—C13—C14—C15 | 2.5 (13) | C32—C33—C34—C35 | −0.1 (11) |
O1—C14—C15—C16 | 177.6 (7) | C33—C34—C35—C36 | 0.6 (10) |
C13—C14—C15—C16 | −3.1 (12) | O3—C34—C35—C36 | −177.7 (6) |
C14—C15—C16—C11 | 2.3 (10) | C34—C35—C36—C31 | −0.3 (10) |
C12—C11—C16—C15 | −1.1 (9) | C32—C31—C36—C35 | −0.4 (10) |
S1—C11—C16—C15 | 179.4 (5) | S3—C31—C36—C35 | 176.2 (5) |
O21—S2—C21—C22 | 144.5 (5) | O43—S4—C41—C42 | −0.7 (6) |
O23—S2—C21—C22 | −93.8 (6) | O41—S4—C41—C42 | −119.6 (5) |
O22—S2—C21—C22 | 24.7 (6) | O42—S4—C41—C42 | 121.3 (5) |
O21—S2—C21—C26 | −36.0 (6) | O43—S4—C41—C46 | 176.4 (5) |
O23—S2—C21—C26 | 85.7 (6) | O41—S4—C41—C46 | 57.6 (5) |
O22—S2—C21—C26 | −155.8 (5) | O42—S4—C41—C46 | −61.5 (5) |
C26—C21—C22—C23 | 0.9 (10) | C46—C41—C42—C43 | −0.3 (9) |
S2—C21—C22—C23 | −179.6 (5) | S4—C41—C42—C43 | 176.8 (5) |
C21—C22—C23—C24 | 0.3 (11) | C41—C42—C43—C44 | −0.6 (10) |
C22—C23—C24—O2 | 178.3 (6) | C42—C43—C44—O4 | −178.1 (6) |
C22—C23—C24—C25 | −2.0 (11) | C42—C43—C44—C45 | 1.2 (10) |
O2—C24—C25—C26 | −177.9 (6) | C43—C44—C45—C46 | −0.8 (9) |
C23—C24—C25—C26 | 2.5 (10) | O4—C44—C45—C46 | 178.5 (6) |
C24—C25—C26—C21 | −1.2 (11) | C42—C41—C46—C45 | 0.7 (9) |
C22—C21—C26—C25 | −0.5 (10) | S4—C41—C46—C45 | −176.5 (5) |
S2—C21—C26—C25 | 180.0 (5) | C44—C45—C46—C41 | −0.1 (9) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H11···O11i | 0.91 | 2.36 | 2.989 (7) | 127 |
N1—H13···O21 | 0.91 | 2.13 | 3.010 (6) | 163 |
N2—H23···O11i | 0.91 | 2.09 | 2.978 (6) | 164 |
N2—H22···O21i | 0.91 | 2.44 | 3.217 (6) | 143 |
N3—H33···O13 | 0.91 | 2.50 | 3.279 (6) | 144 |
N3—H32···O21 | 0.91 | 2.20 | 3.074 (7) | 161 |
N4—H41···O31 | 0.91 | 2.02 | 2.910 (6) | 166 |
N4—H42···O8Wii | 0.91 | 2.13 | 3.031 (17) | 171 |
N4—H43···O41 | 0.91 | 2.00 | 2.906 (6) | 173 |
N4—H42···Cl1ii | 0.91 | 2.25 | 3.155 (7) | 172 |
N5—H52···O12 | 0.91 | 2.43 | 3.108 (7) | 131 |
N5—H52···O13 | 0.91 | 2.36 | 3.184 (7) | 151 |
N5—H51···O23 | 0.91 | 2.47 | 3.204 (7) | 138 |
N5—H51···O32iii | 0.91 | 2.48 | 3.154 (8) | 131 |
N5—H53···O42iii | 0.91 | 2.32 | 3.136 (6) | 150 |
N6—H62···O33iii | 0.91 | 2.13 | 3.028 (6) | 167 |
N6—H63···O42iii | 0.91 | 2.12 | 2.987 (6) | 158 |
N6—H61···Cl1ii | 0.91 | 2.49 | 3.396 (7) | 172 |
N6—H61···O8Wii | 0.91 | 2.14 | 3.021 (16) | 162 |
N7—H73···O13 | 0.91 | 2.48 | 3.251 (6) | 143 |
N7—H71···O41 | 0.91 | 2.39 | 3.068 (7) | 132 |
N7—H72···O42iii | 0.91 | 2.09 | 2.964 (6) | 161 |
N7—H73···O43 | 0.91 | 2.50 | 3.157 (6) | 130 |
N8—H82···O22 | 0.91 | 2.12 | 3.002 (6) | 164 |
N8—H81···O31 | 0.91 | 2.21 | 2.951 (7) | 138 |
N8—H83···O33iii | 0.91 | 2.04 | 2.944 (7) | 170 |
N9—H91···O13 | 0.91 | 2.30 | 2.917 (6) | 125 |
N9—H91···O22 | 0.91 | 2.44 | 2.891 (6) | 111 |
N9—H92···O32 | 0.91 | 2.33 | 3.146 (7) | 149 |
N9—H93···O43 | 0.91 | 2.13 | 3.014 (6) | 163 |
O1—H1···O3Wiv | 0.84 | 2.07 | 2.883 (8) | 162 |
O2—H2···O6Wv | 0.84 | 1.81 | 2.650 (11) | 178 |
O3—H3···O6Wv | 0.84 | 1.93 | 2.700 (11) | 152 |
O4—H4···O2Wvi | 0.84 | 1.79 | 2.628 (6) | 179 |
O1W—H2W···O12vii | 0.84 | 2.00 | 2.838 (6) | 177 |
O1W—H1W···O23vii | 0.84 | 2.11 | 2.937 (6) | 169 |
O2W—H4W···O22i | 0.84 | 2.00 | 2.823 (6) | 168 |
O2W—H3W···O23vii | 0.84 | 2.28 | 2.958 (6) | 138 |
O3W—H6W···O43i | 0.84 | 2.39 | 3.015 (6) | 132 |
O3W—H5W···O13i | 0.84 | 2.37 | 3.148 (7) | 155 |
O4W—H8W···O11vii | 0.84 | 2.11 | 2.906 (7) | 159 |
O4W—H7W···O4viii | 0.84 | 2.43 | 3.102 (7) | 138 |
O5W—H9W···O3v | 0.84 | 1.85 | 2.571 (7) | 143 |
O5W—H10W···O41ii | 0.84 | 1.99 | 2.819 (7) | 168 |
O6W—H11W···Cl1 | 0.84 | 2.34 | 3.028 (12) | 140 |
O6W—H12W···Cl1ix | 0.84 | 2.45 | 3.283 (12) | 173 |
O7W—H13W···O33 | 0.84 | 1.76 | 2.586 (16) | 168 |
O7W—H14W···O8Wix | 0.84 | 2.79 | 3.62 (3) | 170 |
O8W—H15W···O7W | 0.84 | 2.05 | 2.79 (2) | 147 |
O8W—H16W···O5Wii | 0.84 | 2.35 | 3.059 (17) | 143 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) x, y−1, z; (iv) x+1/2, −y+1/2, z+1/2; (v) −x+3/2, y−1/2, −z+1/2; (vi) −x+3/2, y+1/2, −z+3/2; (vii) −x+1, −y, −z+1; (viii) x−1/2, −y+1/2, z−1/2; (ix) −x+2, −y+2, −z+1. |
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