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The title compound, [Co(NH3)6]3(C6H5O4S)8Cl·13H2O, 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(NH3)6]3+ cation lies on a centre of inversion. The [Co(NH3)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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029989/hb2105sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029989/hb2105Isup2.hkl
Contains datablock I

CCDC reference: 271191

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](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

Computing details top

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·13H2OF(000) = 2240
Mr = 2138.34Dx = 1.588 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3684 reflections
a = 22.980 (1) Åθ = 2.7–26.1°
b = 7.8559 (3) ŵ = 0.87 mm1
c = 26.5747 (11) ÅT = 180 K
β = 111.203 (2)°Lath, orange
V = 4472.7 (3) Å30.25 × 0.08 × 0.02 mm
Z = 2
Data collection top
Bruker–Nonius X8APEX-II CCD
diffractometer
9053 independent reflections
Radiation source: fine-focus sealed tube6268 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.053
thin–slice ω and φ scansθmax = 26.4°, θmin = 3.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 2828
Tmin = 0.773, Tmax = 0.983k = 99
25759 measured reflectionsl = 3333
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)] = 0.069Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.165H-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 parametersΔρmax = 0.92 e Å3
0 restraintsΔρmin = 0.62 e Å3
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
xyzUiso*/UeqOcc. (<1)
Co10.50000.50000.50000.0231 (2)
Co20.82238 (3)0.24990 (10)0.49529 (3)0.02300 (18)
N10.4608 (2)0.4797 (6)0.42136 (17)0.0295 (11)
H110.45420.58530.40630.044*
H120.42370.42420.41280.044*
H130.48640.42000.40850.044*
N20.4869 (2)0.7455 (6)0.49574 (19)0.0319 (11)
H210.51780.79670.48750.048*
H220.48730.78500.52810.048*
H230.44930.76940.46970.048*
N30.5820 (2)0.5236 (6)0.49322 (18)0.0296 (11)
H310.58740.63330.48480.044*
H320.58390.45350.46660.044*
H330.61250.49500.52500.044*
N40.8847 (2)0.4182 (6)0.49490 (18)0.0287 (11)
H410.86940.48260.46450.043*
H420.92000.36400.49560.043*
H430.89370.48640.52440.043*
N50.7596 (2)0.0797 (6)0.49515 (19)0.0304 (11)
H510.73890.04340.46080.046*
H520.73210.12720.50850.046*
H530.77890.01030.51610.046*
N60.8804 (2)0.0602 (6)0.49977 (19)0.0309 (11)
H610.91860.10260.50360.046*
H620.86560.00310.46910.046*
H630.88370.00630.52870.046*
N70.8513 (2)0.2562 (6)0.57460 (17)0.0270 (10)
H710.88790.31450.58780.040*
H720.85720.14800.58780.040*
H730.82210.30900.58490.040*
N80.7890 (2)0.2428 (6)0.41604 (18)0.0303 (11)
H810.81000.31850.40300.046*
H820.74780.27040.40370.046*
H830.79370.13610.40470.046*
N90.7653 (2)0.4408 (6)0.49162 (18)0.0279 (11)
H910.72810.39920.49120.042*
H920.75900.50200.46100.042*
H930.78230.50920.52090.042*
S10.68924 (7)0.19181 (19)0.59717 (6)0.0281 (3)
O110.62978 (19)0.2316 (7)0.60129 (17)0.0453 (12)
O120.6904 (2)0.0225 (6)0.57482 (17)0.0442 (11)
O130.7084 (2)0.3182 (6)0.56673 (17)0.0419 (11)
O10.8755 (3)0.1715 (8)0.8165 (2)0.093 (2)
H10.86250.19750.84130.140*
C110.7445 (3)0.1910 (7)0.6633 (2)0.0277 (13)
C120.7356 (3)0.2882 (8)0.7029 (2)0.0416 (17)
H12A0.69930.35690.69470.050*
C130.7794 (4)0.2858 (10)0.7544 (3)0.063 (2)
H13A0.77380.35440.78180.075*
C140.8311 (4)0.1838 (10)0.7662 (2)0.054 (2)
C150.8413 (3)0.0885 (8)0.7269 (2)0.0362 (15)
H15A0.87830.02270.73510.043*
C160.7974 (3)0.0892 (8)0.6754 (2)0.0307 (13)
H16A0.80320.02050.64810.037*
S20.60631 (7)0.2219 (2)0.38147 (6)0.0305 (3)
O210.5582 (2)0.2586 (6)0.40289 (17)0.0455 (11)
O220.65748 (19)0.3476 (6)0.39856 (16)0.0385 (11)
O230.6308 (2)0.0500 (6)0.39430 (17)0.0451 (12)
O20.4862 (2)0.2970 (6)0.14565 (16)0.0470 (12)
H20.50440.35940.13020.071*
C210.5722 (3)0.2440 (8)0.3105 (2)0.0300 (13)
C220.6061 (3)0.3079 (9)0.2812 (2)0.0366 (15)
H22A0.64840.34010.29910.044*
C230.5784 (3)0.3252 (10)0.2259 (3)0.0447 (17)
H23A0.60170.36860.20560.054*
C240.5166 (3)0.2789 (8)0.2001 (2)0.0332 (14)
C250.4829 (3)0.2104 (9)0.2292 (2)0.0403 (16)
H25A0.44090.17460.21130.048*
C260.5108 (3)0.1949 (9)0.2844 (3)0.0405 (16)
H26A0.48770.15010.30470.049*
S30.77903 (8)0.7509 (2)0.38454 (6)0.0354 (4)
O310.8164 (3)0.5970 (6)0.39502 (18)0.0603 (15)
O320.7410 (3)0.7648 (8)0.41727 (18)0.0682 (16)
O330.8197 (2)0.8984 (6)0.38967 (17)0.0496 (13)
O30.6232 (2)0.7417 (7)0.15322 (17)0.0528 (13)
H30.60920.64750.13910.079*
C310.7295 (3)0.7420 (8)0.3160 (2)0.0303 (13)
C320.7447 (3)0.6385 (8)0.2809 (2)0.0384 (15)
H32A0.78030.56650.29400.046*
C330.7087 (3)0.6391 (9)0.2268 (3)0.0440 (17)
H33A0.71960.56850.20250.053*
C340.6569 (3)0.7418 (9)0.2078 (2)0.0358 (14)
C350.6406 (3)0.8450 (8)0.2429 (2)0.0367 (15)
H35A0.60460.91520.22980.044*
C360.6772 (3)0.8453 (8)0.2972 (2)0.0361 (15)
H36A0.66660.91610.32160.043*
S40.86651 (7)0.70793 (19)0.61147 (6)0.0300 (3)
O410.9100 (2)0.6124 (6)0.59365 (16)0.0415 (11)
O420.8585 (2)0.8823 (5)0.59068 (16)0.0446 (12)
O430.80818 (19)0.6178 (6)0.59952 (16)0.0400 (11)
O40.9902 (2)0.7185 (6)0.84860 (15)0.0426 (11)
H41.02760.75060.86080.064*
C410.9022 (3)0.7196 (7)0.6827 (2)0.0276 (12)
C420.8734 (3)0.6512 (8)0.7152 (2)0.0340 (14)
H42A0.83300.60200.69970.041*
C430.9035 (3)0.6545 (9)0.7705 (2)0.0384 (16)
H43A0.88330.60820.79290.046*
C440.9617 (3)0.7231 (8)0.7936 (2)0.0327 (14)
C450.9912 (3)0.7943 (8)0.7609 (2)0.0340 (14)
H45A1.03150.84370.77650.041*
C460.9606 (3)0.7915 (7)0.7055 (2)0.0319 (14)
H46A0.98010.83980.68280.038*
O1W0.4065 (2)0.0930 (6)0.51979 (17)0.0469 (12)
H1W0.40090.04590.54610.070*
H2W0.37840.06110.49110.070*
O2W0.3930 (2)0.3208 (6)0.61300 (18)0.0442 (11)
H3W0.36770.23990.60830.066*
H4W0.37410.41340.61110.066*
O3W0.3201 (2)0.3182 (6)0.39805 (18)0.0469 (12)
H5W0.32290.40690.41640.070*
H6W0.28470.27440.39110.070*
O4W0.4405 (2)0.0766 (6)0.3994 (2)0.0524 (13)
H7W0.47100.02950.39480.079*
H8W0.41220.00380.39480.079*
O5W0.9642 (3)0.4596 (9)0.3898 (2)0.081 (2)
H9W0.94910.36100.38390.121*
H10W1.00240.45390.39500.121*
Cl10.9852 (2)0.7433 (7)0.49309 (19)0.0448 (10)0.50
O6W0.9585 (5)1.0010 (14)0.4028 (4)0.054 (3)0.50
H11W0.95340.90350.41360.081*0.50
H12W0.96941.06860.42910.081*0.50
O7W0.9358 (6)0.841 (5)0.4052 (5)0.233 (18)0.50
H13W0.89750.84490.40000.349*0.50
H14W0.95340.92730.42310.349*0.50
O8W1.0064 (6)0.781 (2)0.5137 (6)0.072 (5)0.50
H15W0.98150.75710.48250.107*0.50
H16W0.99640.72670.53650.107*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0214 (5)0.0256 (6)0.0207 (5)0.0028 (5)0.0056 (4)0.0009 (4)
Co20.0217 (4)0.0267 (4)0.0199 (3)0.0006 (3)0.0066 (3)0.0005 (3)
N10.032 (3)0.031 (3)0.024 (2)0.001 (2)0.008 (2)0.000 (2)
N20.029 (3)0.033 (3)0.033 (3)0.003 (2)0.010 (2)0.002 (2)
N30.027 (3)0.033 (3)0.027 (2)0.001 (2)0.007 (2)0.001 (2)
N40.031 (3)0.029 (3)0.026 (2)0.000 (2)0.010 (2)0.001 (2)
N50.026 (3)0.034 (3)0.031 (3)0.002 (2)0.009 (2)0.001 (2)
N60.033 (3)0.031 (3)0.029 (3)0.002 (2)0.011 (2)0.003 (2)
N70.031 (3)0.025 (2)0.025 (2)0.005 (2)0.011 (2)0.006 (2)
N80.031 (3)0.031 (3)0.028 (2)0.004 (2)0.010 (2)0.001 (2)
N90.025 (3)0.028 (3)0.024 (2)0.004 (2)0.001 (2)0.001 (2)
S10.0239 (7)0.0316 (8)0.0281 (7)0.0018 (6)0.0086 (6)0.0033 (6)
O110.025 (2)0.069 (3)0.041 (2)0.011 (2)0.0121 (19)0.004 (2)
O120.049 (3)0.036 (3)0.035 (2)0.002 (2)0.000 (2)0.005 (2)
O130.045 (3)0.048 (3)0.034 (2)0.005 (2)0.015 (2)0.010 (2)
O10.127 (6)0.084 (4)0.029 (3)0.057 (4)0.020 (3)0.014 (3)
C110.032 (3)0.031 (3)0.022 (3)0.001 (3)0.012 (2)0.005 (2)
C120.051 (4)0.042 (4)0.034 (3)0.022 (3)0.018 (3)0.001 (3)
C130.095 (6)0.060 (5)0.026 (3)0.045 (5)0.013 (4)0.005 (3)
C140.076 (5)0.049 (4)0.022 (3)0.018 (4)0.002 (3)0.002 (3)
C150.035 (4)0.036 (4)0.031 (3)0.011 (3)0.004 (3)0.000 (3)
C160.030 (3)0.034 (3)0.027 (3)0.004 (3)0.009 (2)0.003 (3)
S20.0278 (8)0.0351 (9)0.0270 (7)0.0052 (7)0.0083 (6)0.0013 (6)
O210.042 (3)0.061 (3)0.038 (2)0.009 (2)0.019 (2)0.003 (2)
O220.032 (2)0.042 (3)0.032 (2)0.004 (2)0.0004 (18)0.002 (2)
O230.068 (3)0.033 (2)0.035 (2)0.014 (2)0.019 (2)0.001 (2)
O20.040 (3)0.063 (3)0.029 (2)0.012 (2)0.0024 (19)0.003 (2)
C210.027 (3)0.032 (3)0.029 (3)0.002 (3)0.007 (2)0.002 (3)
C220.023 (3)0.053 (4)0.033 (3)0.007 (3)0.009 (3)0.002 (3)
C230.032 (4)0.066 (5)0.034 (3)0.009 (3)0.010 (3)0.006 (3)
C240.033 (3)0.039 (4)0.026 (3)0.004 (3)0.008 (2)0.003 (3)
C250.029 (3)0.050 (4)0.033 (3)0.011 (3)0.001 (3)0.002 (3)
C260.030 (3)0.054 (4)0.037 (3)0.007 (3)0.011 (3)0.008 (3)
S30.0500 (10)0.0289 (8)0.0245 (7)0.0043 (8)0.0103 (7)0.0021 (6)
O310.088 (4)0.040 (3)0.035 (3)0.018 (3)0.000 (3)0.003 (2)
O320.073 (4)0.107 (5)0.030 (2)0.000 (4)0.025 (2)0.007 (3)
O330.073 (4)0.034 (3)0.031 (2)0.014 (2)0.006 (2)0.001 (2)
O30.049 (3)0.073 (4)0.030 (2)0.003 (3)0.008 (2)0.003 (2)
C310.037 (3)0.029 (3)0.025 (3)0.001 (3)0.011 (2)0.004 (3)
C320.043 (4)0.038 (4)0.031 (3)0.006 (3)0.009 (3)0.001 (3)
C330.052 (4)0.044 (4)0.031 (3)0.018 (3)0.009 (3)0.003 (3)
C340.036 (3)0.043 (4)0.028 (3)0.001 (3)0.011 (3)0.004 (3)
C350.033 (3)0.041 (4)0.040 (3)0.011 (3)0.017 (3)0.009 (3)
C360.052 (4)0.031 (3)0.033 (3)0.008 (3)0.025 (3)0.001 (3)
S40.0344 (8)0.0289 (8)0.0235 (7)0.0054 (6)0.0067 (6)0.0017 (6)
O410.037 (3)0.048 (3)0.034 (2)0.005 (2)0.0067 (19)0.017 (2)
O420.073 (3)0.029 (2)0.026 (2)0.008 (2)0.010 (2)0.0050 (18)
O430.031 (2)0.049 (3)0.033 (2)0.005 (2)0.0040 (19)0.008 (2)
O40.036 (2)0.063 (3)0.025 (2)0.004 (2)0.0064 (18)0.001 (2)
C410.031 (3)0.025 (3)0.026 (3)0.000 (3)0.008 (2)0.000 (2)
C420.028 (3)0.040 (4)0.030 (3)0.003 (3)0.005 (3)0.002 (3)
C430.035 (4)0.055 (4)0.028 (3)0.003 (3)0.013 (3)0.008 (3)
C440.036 (3)0.037 (4)0.024 (3)0.010 (3)0.009 (2)0.008 (3)
C450.036 (3)0.032 (3)0.030 (3)0.006 (3)0.006 (3)0.001 (3)
C460.040 (3)0.028 (3)0.029 (3)0.006 (3)0.014 (3)0.004 (2)
O1W0.050 (3)0.052 (3)0.033 (2)0.015 (2)0.008 (2)0.001 (2)
O2W0.036 (3)0.038 (3)0.051 (3)0.001 (2)0.006 (2)0.002 (2)
O3W0.051 (3)0.046 (3)0.045 (3)0.005 (2)0.018 (2)0.004 (2)
O4W0.047 (3)0.050 (3)0.066 (3)0.004 (2)0.027 (3)0.001 (3)
O5W0.055 (4)0.111 (5)0.079 (4)0.036 (4)0.027 (3)0.034 (4)
Cl10.033 (2)0.046 (2)0.058 (3)0.003 (2)0.020 (2)0.013 (2)
O6W0.045 (6)0.061 (7)0.047 (6)0.021 (5)0.007 (5)0.006 (5)
O7W0.043 (8)0.62 (5)0.045 (8)0.069 (18)0.022 (6)0.088 (18)
O8W0.038 (8)0.072 (11)0.078 (11)0.001 (7)0.012 (6)0.018 (8)
Geometric parameters (Å, º) top
Co1—N21.949 (5)C21—C221.379 (8)
Co1—N2i1.949 (5)C21—C261.383 (8)
Co1—N1i1.960 (4)C22—C231.381 (8)
Co1—N11.960 (4)C22—H22A0.950
Co1—N3i1.965 (4)C23—C241.383 (8)
Co1—N31.965 (4)C23—H23A0.950
Co2—N41.952 (5)C24—C251.386 (8)
Co2—N81.964 (4)C25—C261.377 (8)
Co2—N51.965 (5)C25—H25A0.950
Co2—N71.968 (4)C26—H26A0.950
Co2—N91.972 (5)S3—O321.443 (5)
Co2—N61.974 (5)S3—O311.451 (5)
N1—H110.910S3—O331.464 (5)
N1—H120.910S3—C311.765 (6)
N1—H130.910O3—C341.376 (7)
N2—H210.910O3—H30.840
N2—H220.910C31—C321.376 (8)
N2—H230.910C31—C361.384 (8)
N3—H310.910C32—C331.376 (8)
N3—H320.910C32—H32A0.950
N3—H330.910C33—C341.374 (9)
N4—H410.910C33—H33A0.950
N4—H420.910C34—C351.386 (8)
N4—H430.910C35—C361.383 (8)
N5—H510.910C35—H35A0.950
N5—H520.910C36—H36A0.950
N5—H530.910S4—O431.446 (4)
N6—H610.910S4—O411.460 (4)
N6—H620.910S4—O421.464 (4)
N6—H630.910S4—C411.773 (6)
N7—H710.910O4—C441.370 (6)
N7—H720.910O4—H40.840
N7—H730.910C41—C421.372 (8)
N8—H810.910C41—C461.379 (8)
N8—H820.910C42—C431.380 (8)
N8—H830.910C42—H42A0.950
N9—H910.910C43—C441.365 (8)
N9—H920.910C43—H43A0.950
N9—H930.910C44—C451.396 (8)
S1—O111.444 (4)C45—C461.385 (8)
S1—O131.446 (4)C45—H45A0.950
S1—O121.461 (5)C46—H46A0.950
S1—C111.756 (6)O1W—H1W0.840
O1—C141.361 (8)O1W—H2W0.840
O1—H10.840O2W—H3W0.840
C11—C121.374 (8)O2W—H4W0.840
C11—C161.394 (8)O3W—H5W0.840
C12—C131.376 (9)O3W—H6W0.840
C12—H12A0.950O4W—H7W0.840
C13—C141.374 (10)O4W—H8W0.840
C13—H13A0.950O5W—H9W0.840
C14—C151.373 (9)O5W—H10W0.840
C15—C161.375 (8)O6W—H11W0.840
C15—H15A0.950O6W—H12W0.840
C16—H16A0.950O7W—H13W0.840
S2—O211.443 (4)O7W—H14W0.840
S2—O231.455 (4)O8W—H15W0.840
S2—O221.476 (4)O8W—H16W0.840
S2—C211.770 (6)CL1—O5W3.431 (8)
O2—C241.368 (7)Cl1—O6W3.028 (12)
O2—H20.840
N2—Co1—N2i179.999 (1)C13—C12—H12A120.1
N2—Co1—N1i89.0 (2)C14—C13—C12119.7 (6)
N2i—Co1—N1i91.0 (2)C14—C13—H13A120.1
N2—Co1—N191.0 (2)C12—C13—H13A120.1
N2i—Co1—N189.0 (2)O1—C14—C15115.9 (7)
N1i—Co1—N1180.000 (1)O1—C14—C13123.0 (6)
N2—Co1—N3i88.0 (2)C15—C14—C13121.1 (6)
N2i—Co1—N3i92.0 (2)C14—C15—C16119.3 (6)
N1i—Co1—N3i89.75 (19)C14—C15—H15A120.3
N1—Co1—N3i90.25 (19)C16—C15—H15A120.3
N2—Co1—N392.0 (2)C15—C16—C11119.8 (5)
N2i—Co1—N388.0 (2)C15—C16—H16A120.1
N1i—Co1—N390.25 (19)C11—C16—H16A120.1
N1—Co1—N389.75 (19)O21—S2—O23112.3 (3)
N3i—Co1—N3180.0 (3)O21—S2—O22112.5 (3)
N4—Co2—N890.9 (2)O23—S2—O22110.6 (3)
N4—Co2—N5179.5 (2)O21—S2—C21107.1 (3)
N8—Co2—N588.7 (2)O23—S2—C21109.0 (3)
N4—Co2—N791.4 (2)O22—S2—C21105.0 (3)
N8—Co2—N7177.0 (2)C24—O2—H2115.1
N5—Co2—N789.0 (2)C22—C21—C26120.0 (5)
N4—Co2—N987.8 (2)C22—C21—S2120.9 (4)
N8—Co2—N988.49 (19)C26—C21—S2119.1 (5)
N5—Co2—N992.45 (19)C21—C22—C23119.9 (6)
N7—Co2—N989.71 (19)C21—C22—H22A120.0
N4—Co2—N691.8 (2)C23—C22—H22A120.0
N8—Co2—N692.1 (2)C22—C23—C24119.8 (6)
N5—Co2—N688.0 (2)C22—C23—H23A120.1
N7—Co2—N689.73 (19)C24—C23—H23A120.1
N9—Co2—N6179.3 (2)O2—C24—C23122.5 (5)
Co1—N1—H11109.5O2—C24—C25117.1 (5)
Co1—N1—H12109.5C23—C24—C25120.4 (5)
H11—N1—H12109.5C26—C25—C24119.3 (6)
Co1—N1—H13109.5C26—C25—H25A120.3
H11—N1—H13109.5C24—C25—H25A120.3
H12—N1—H13109.5C25—C26—C21120.5 (6)
Co1—N2—H21109.5C25—C26—H26A119.8
Co1—N2—H22109.5C21—C26—H26A119.8
H21—N2—H22109.5O32—S3—O31113.1 (3)
Co1—N2—H23109.4O32—S3—O33113.0 (3)
H21—N2—H23109.5O31—S3—O33109.1 (3)
H22—N2—H23109.5O32—S3—C31108.6 (3)
Co1—N3—H31109.5O31—S3—C31106.3 (3)
Co1—N3—H32109.4O33—S3—C31106.2 (3)
H31—N3—H32109.5C34—O3—H3116.8
Co1—N3—H33109.5C32—C31—C36120.1 (5)
H31—N3—H33109.5C32—C31—S3119.7 (5)
H32—N3—H33109.5C36—C31—S3120.0 (5)
Co2—N4—H41109.4C31—C32—C33120.2 (6)
Co2—N4—H42109.5C31—C32—H32A119.9
H41—N4—H42109.5C33—C32—H32A119.9
Co2—N4—H43109.5C34—C33—C32120.0 (6)
H41—N4—H43109.5C34—C33—H33A120.0
H42—N4—H43109.5C32—C33—H33A120.0
Co2—N5—H51109.5C33—C34—O3118.0 (6)
Co2—N5—H52109.5C33—C34—C35120.3 (6)
H51—N5—H52109.5O3—C34—C35121.7 (6)
Co2—N5—H53109.5C36—C35—C34119.6 (6)
H51—N5—H53109.5C36—C35—H35A120.2
H52—N5—H53109.4C34—C35—H35A120.2
Co2—N6—H61109.5C35—C36—C31119.8 (5)
Co2—N6—H62109.4C35—C36—H36A120.1
H61—N6—H62109.5C31—C36—H36A120.1
Co2—N6—H63109.5O43—S4—O41111.5 (3)
H61—N6—H63109.5O43—S4—O42113.3 (3)
H62—N6—H63109.5O41—S4—O42111.5 (3)
Co2—N7—H71109.5O43—S4—C41107.1 (3)
Co2—N7—H72109.5O41—S4—C41105.5 (3)
H71—N7—H72109.5O42—S4—C41107.5 (3)
Co2—N7—H73109.4C44—O4—H4115.6
H71—N7—H73109.5C42—C41—C46120.0 (5)
H72—N7—H73109.5C42—C41—S4120.6 (4)
Co2—N8—H81109.5C46—C41—S4119.3 (4)
Co2—N8—H82109.5C41—C42—C43119.4 (6)
H81—N8—H82109.5C41—C42—H42A120.3
Co2—N8—H83109.5C43—C42—H42A120.3
H81—N8—H83109.4C44—C43—C42121.3 (6)
H82—N8—H83109.5C44—C43—H43A119.4
Co2—N9—H91109.4C42—C43—H43A119.4
Co2—N9—H92109.5C43—C44—O4118.9 (5)
H91—N9—H92109.5C43—C44—C45119.7 (5)
Co2—N9—H93109.5O4—C44—C45121.4 (5)
H91—N9—H93109.5C46—C45—C44118.8 (6)
H92—N9—H93109.5C46—C45—H45A120.6
O11—S1—O13112.4 (3)C44—C45—H45A120.6
O11—S1—O12112.6 (3)C41—C46—C45120.8 (5)
O13—S1—O12110.1 (3)C41—C46—H46A119.6
O11—S1—C11106.6 (3)C45—C46—H46A119.6
O13—S1—C11107.8 (3)H1W—O1W—H2W109.0
O12—S1—C11106.9 (3)H3W—O2W—H4W109.3
C14—O1—H1113.6H5W—O3W—H6W109.2
C12—C11—C16120.1 (5)H7W—O4W—H8W108.7
C12—C11—S1120.7 (5)H9W—O5W—H10W108.5
C16—C11—S1119.2 (4)H11W—O6W—H12W109.3
C11—C12—C13119.8 (6)H13W—O7W—H14W109.3
C11—C12—H12A120.1H15W—O8W—H16W109.3
O11—S1—C11—C1227.4 (6)O32—S3—C31—C32142.6 (5)
O13—S1—C11—C1293.5 (6)O31—S3—C31—C3220.6 (6)
O12—S1—C11—C12148.1 (5)O33—S3—C31—C3295.6 (6)
O11—S1—C11—C16152.0 (5)O32—S3—C31—C3640.7 (6)
O13—S1—C11—C1687.0 (5)O31—S3—C31—C36162.8 (5)
O12—S1—C11—C1631.4 (6)O33—S3—C31—C3681.1 (6)
C16—C11—C12—C130.5 (10)C36—C31—C32—C330.9 (10)
S1—C11—C12—C13180.0 (6)S3—C31—C32—C33175.7 (5)
C11—C12—C13—C141.2 (12)C31—C32—C33—C340.7 (11)
C12—C13—C14—O1178.2 (8)C32—C33—C34—O3178.3 (6)
C12—C13—C14—C152.5 (13)C32—C33—C34—C350.1 (11)
O1—C14—C15—C16177.6 (7)C33—C34—C35—C360.6 (10)
C13—C14—C15—C163.1 (12)O3—C34—C35—C36177.7 (6)
C14—C15—C16—C112.3 (10)C34—C35—C36—C310.3 (10)
C12—C11—C16—C151.1 (9)C32—C31—C36—C350.4 (10)
S1—C11—C16—C15179.4 (5)S3—C31—C36—C35176.2 (5)
O21—S2—C21—C22144.5 (5)O43—S4—C41—C420.7 (6)
O23—S2—C21—C2293.8 (6)O41—S4—C41—C42119.6 (5)
O22—S2—C21—C2224.7 (6)O42—S4—C41—C42121.3 (5)
O21—S2—C21—C2636.0 (6)O43—S4—C41—C46176.4 (5)
O23—S2—C21—C2685.7 (6)O41—S4—C41—C4657.6 (5)
O22—S2—C21—C26155.8 (5)O42—S4—C41—C4661.5 (5)
C26—C21—C22—C230.9 (10)C46—C41—C42—C430.3 (9)
S2—C21—C22—C23179.6 (5)S4—C41—C42—C43176.8 (5)
C21—C22—C23—C240.3 (11)C41—C42—C43—C440.6 (10)
C22—C23—C24—O2178.3 (6)C42—C43—C44—O4178.1 (6)
C22—C23—C24—C252.0 (11)C42—C43—C44—C451.2 (10)
O2—C24—C25—C26177.9 (6)C43—C44—C45—C460.8 (9)
C23—C24—C25—C262.5 (10)O4—C44—C45—C46178.5 (6)
C24—C25—C26—C211.2 (11)C42—C41—C46—C450.7 (9)
C22—C21—C26—C250.5 (10)S4—C41—C46—C45176.5 (5)
S2—C21—C26—C25180.0 (5)C44—C45—C46—C410.1 (9)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H11···O11i0.912.362.989 (7)127
N1—H13···O210.912.133.010 (6)163
N2—H23···O11i0.912.092.978 (6)164
N2—H22···O21i0.912.443.217 (6)143
N3—H33···O130.912.503.279 (6)144
N3—H32···O210.912.203.074 (7)161
N4—H41···O310.912.022.910 (6)166
N4—H42···O8Wii0.912.133.031 (17)171
N4—H43···O410.912.002.906 (6)173
N4—H42···Cl1ii0.912.253.155 (7)172
N5—H52···O120.912.433.108 (7)131
N5—H52···O130.912.363.184 (7)151
N5—H51···O230.912.473.204 (7)138
N5—H51···O32iii0.912.483.154 (8)131
N5—H53···O42iii0.912.323.136 (6)150
N6—H62···O33iii0.912.133.028 (6)167
N6—H63···O42iii0.912.122.987 (6)158
N6—H61···Cl1ii0.912.493.396 (7)172
N6—H61···O8Wii0.912.143.021 (16)162
N7—H73···O130.912.483.251 (6)143
N7—H71···O410.912.393.068 (7)132
N7—H72···O42iii0.912.092.964 (6)161
N7—H73···O430.912.503.157 (6)130
N8—H82···O220.912.123.002 (6)164
N8—H81···O310.912.212.951 (7)138
N8—H83···O33iii0.912.042.944 (7)170
N9—H91···O130.912.302.917 (6)125
N9—H91···O220.912.442.891 (6)111
N9—H92···O320.912.333.146 (7)149
N9—H93···O430.912.133.014 (6)163
O1—H1···O3Wiv0.842.072.883 (8)162
O2—H2···O6Wv0.841.812.650 (11)178
O3—H3···O6Wv0.841.932.700 (11)152
O4—H4···O2Wvi0.841.792.628 (6)179
O1W—H2W···O12vii0.842.002.838 (6)177
O1W—H1W···O23vii0.842.112.937 (6)169
O2W—H4W···O22i0.842.002.823 (6)168
O2W—H3W···O23vii0.842.282.958 (6)138
O3W—H6W···O43i0.842.393.015 (6)132
O3W—H5W···O13i0.842.373.148 (7)155
O4W—H8W···O11vii0.842.112.906 (7)159
O4W—H7W···O4viii0.842.433.102 (7)138
O5W—H9W···O3v0.841.852.571 (7)143
O5W—H10W···O41ii0.841.992.819 (7)168
O6W—H11W···Cl10.842.343.028 (12)140
O6W—H12W···Cl1ix0.842.453.283 (12)173
O7W—H13W···O330.841.762.586 (16)168
O7W—H14W···O8Wix0.842.793.62 (3)170
O8W—H15W···O7W0.842.052.79 (2)147
O8W—H16W···O5Wii0.842.353.059 (17)143
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+2, y+1, z+1; (iii) x, y1, z; (iv) x+1/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2; (vi) x+3/2, y+1/2, z+3/2; (vii) x+1, y, z+1; (viii) x1/2, y+1/2, z1/2; (ix) x+2, y+2, z+1.
 

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