Poly[diaqua­bis(μ2-4,4′-bipyridine)bis­(μ3-5,5′-dicarboxy­biphenyl-2,2′-dicarboxyl­ato)dicobalt(II) tetra­hydrate]

Xu, J.-Y.; Contreras, D.S.; Fronczek, F.R.; Chen, B.

doi:10.1107/S1600536806027681

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Poly[diaquabis(μ₂-4,4′-bipyridine)bis(μ₃-5,5′-dicarboxybiphenyl-2,2′-dicarboxylato)dicobalt(II) tetrahydrate]

J.-Y. Xu, D. S. Contreras, F. R. Fronczek and B. Chen

In the title compound, {[Co₂(C₁₆H₈O₈)₂(C₁₀H₈N₂)₂(H₂O)₂]·4H₂O}_n, two types of Co atoms are bridged by 5,5′-dicarboxybiphenyl-2,2′-dicarboxylate and 4,4′-bipyridine ligands to form a rectangular two-dimensional (4,4) grid. Packing of these grids mediated by hydrogen bonding leads to a three-dimensional porous metal–organic framework with water molecules inside the cavities. Both of the independent Co atoms lie on a twofold axes, upon which the long axes of both bipyridine ligands also lie, forming chains in the [010] direction. Both Co atoms have a trans-O₄N₂ coordination, but one has four carboxylate O atoms in the equatorial plane, while the other has two carboxylates and two water molecules in this plane.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027681/tk2057sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027681/tk2057Isup2.hkl Contains datablock I

CCDC reference: 618334

checkCIF report

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.006 Å
H-atom completeness 87%
R factor = 0.065
wR factor = 0.140
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W

Author Response: These H atoms could not be located. We have included a statement in the _publ_section_exptl_refinement.


Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/n
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.76 Ratio
PLAT415_ALERT_2_C Short Inter D-H..H-X       H12W   ..  H28     ..       2.11 Ang.

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C26 H22 Co1 N2 O11
            Atom count from the _atom_site data:  C26 H19 Co1 N2 O11
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C26 H22 Co N2 O11
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        104.00    104.00    0.00
           H         88.00     76.00   12.00
           Co         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         44.00     44.00    0.00

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Poly[diaquabis(µ₂-4,4'-bipyridine)bis(µ₃-5,5'-dicarboxybiphenyl- 2,2'-dicarboxylato)dicobalt(II) tetrahydrate] top

Crystal data top

[Co₂(C₁₆H₈O₈)₂(C₁₀H₈N₂)₂(H₂O)₂]·4H₂O	F(000) = 1228
M_r = 1194.78	D_x = 1.623 Mg m⁻³
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yac	Cell parameters from 5116 reflections
a = 9.877 (4) Å	θ = 2.5–27.9°
b = 11.393 (4) Å	µ = 0.77 mm⁻¹
c = 21.763 (10) Å	T = 105 K
β = 93.25 (2)°	Prism, pink
V = 2445.0 (17) Å³	0.10 × 0.07 × 0.05 mm
Z = 2

Data collection top

Nonius KappaCCD area-detector diffractometer (with an Oxford Cryosystems Cryostream cooler)	5795 independent reflections
Radiation source: fine-focus sealed tube	3130 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.085
ω scans with κ offsets	θ_max = 27.9°, θ_min = 3.2°
Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor, 1997)	h = −12→12
T_min = 0.932, T_max = 0.962	k = −14→13
18159 measured reflections	l = −28→28

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)] = 0.065	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.140	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0391P)² + 1.6222P] where P = (F_o² + 2F_c²)/3
5795 reflections	(Δ/σ)_max < 0.001
377 parameters	Δρ_max = 0.95 e Å⁻³
3 restraints	Δρ_min = −0.77 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
Co1	0.2500	0.41393 (6)	0.7500	0.0169 (2)
Co2	0.7500	0.31832 (6)	0.7500	0.0190 (2)
O1	0.3754 (3)	0.4246 (2)	0.67616 (12)	0.0209 (6)
O2	0.5585 (3)	0.3218 (2)	0.70774 (12)	0.0204 (6)
O3	0.8117 (3)	0.6744 (3)	0.46762 (15)	0.0359 (8)
H3O	0.8745	0.6921	0.4448	0.054*
O4	0.8562 (3)	0.4932 (3)	0.43549 (14)	0.0358 (8)
O5	0.8670 (3)	0.3073 (2)	0.66635 (12)	0.0210 (6)
O6	0.9744 (3)	0.2298 (2)	0.58815 (13)	0.0277 (7)
O7	0.2883 (4)	0.0158 (3)	0.55021 (17)	0.0495 (10)
H7O	0.2252	−0.0308	0.5397	0.074*
O8	0.4020 (4)	−0.1517 (3)	0.56993 (17)	0.0566 (11)
O1W	0.0991 (3)	0.4209 (2)	0.68095 (13)	0.0213 (6)
H11W	0.1101	0.4407	0.6444	0.032*
H12W	0.0277	0.3809	0.6813	0.032*
N1	0.2500	0.2264 (4)	0.7500	0.0163 (10)
N2	0.2500	−0.3960 (4)	0.7500	0.0199 (11)
N3	0.7500	1.1330 (4)	0.7500	0.0195 (11)
N4	0.7500	0.5079 (4)	0.7500	0.0203 (11)
C1	0.4937 (4)	0.3882 (3)	0.67011 (19)	0.0203 (9)
C2	0.5626 (4)	0.4306 (3)	0.61440 (18)	0.0200 (9)
C3	0.5648 (4)	0.5508 (4)	0.6015 (2)	0.0256 (10)
H3	0.5147	0.6034	0.6253	0.031*
C4	0.6390 (5)	0.5939 (4)	0.5545 (2)	0.0283 (10)
H4	0.6421	0.6759	0.5469	0.034*
C5	0.7093 (4)	0.5164 (4)	0.51813 (19)	0.0245 (10)
C6	0.7000 (4)	0.3966 (4)	0.52806 (19)	0.0240 (10)
H6	0.7431	0.3439	0.5015	0.029*
C7	0.6284 (4)	0.3520 (4)	0.57649 (18)	0.0210 (9)
C8	0.6283 (4)	0.2216 (3)	0.58604 (18)	0.0209 (9)
C9	0.7505 (5)	0.1661 (3)	0.60259 (18)	0.0228 (9)
C10	0.7573 (5)	0.0438 (4)	0.6040 (2)	0.0288 (11)
H10	0.8419	0.0061	0.6129	0.035*
C11	0.6425 (5)	−0.0222 (4)	0.5926 (2)	0.0339 (12)
H11	0.6475	−0.1054	0.5944	0.041*
C12	0.5196 (5)	0.0321 (4)	0.5787 (2)	0.0319 (12)
C13	0.5121 (5)	0.1542 (4)	0.57437 (19)	0.0286 (11)
H13	0.4279	0.1912	0.5635	0.034*
C14	0.7980 (5)	0.5582 (4)	0.4692 (2)	0.0287 (10)
C15	0.8737 (4)	0.2387 (3)	0.61998 (19)	0.0230 (9)
C16	0.3992 (6)	−0.0446 (5)	0.5661 (2)	0.0401 (13)
C17	0.2191 (4)	0.1657 (3)	0.69861 (19)	0.0242 (10)
H17	0.1982	0.2075	0.6615	0.029*
C18	0.2163 (5)	0.0440 (3)	0.6972 (2)	0.0258 (10)
H18	0.1912	0.0045	0.6598	0.031*
C19	0.2500	−0.0206 (5)	0.7500	0.0174 (12)
C20	0.2500	−0.1506 (5)	0.7500	0.0224 (14)
C21	0.2423 (5)	−0.2149 (3)	0.80408 (19)	0.0245 (10)
H21	0.2363	−0.1755	0.8423	0.029*
C22	0.2434 (4)	−0.3355 (3)	0.80205 (19)	0.0241 (10)
H22	0.2392	−0.3777	0.8396	0.029*
C23	0.8664 (4)	1.0715 (3)	0.75564 (19)	0.0219 (9)
H23	0.9495	1.1134	0.7599	0.026*
C24	0.8710 (4)	0.9502 (3)	0.7555 (2)	0.0235 (9)
H24	0.9557	0.9106	0.7592	0.028*
C25	0.7500	0.8861 (5)	0.7500	0.0200 (13)
C26	0.7500	0.7562 (5)	0.7500	0.0231 (14)
C27	0.8538 (5)	0.6917 (4)	0.7272 (2)	0.0369 (13)
H27	0.9288	0.7309	0.7110	0.044*
C28	0.8499 (5)	0.5713 (4)	0.7277 (2)	0.0383 (13)
H28	0.9231	0.5302	0.7110	0.046*
O2W	1.0629 (4)	0.8981 (4)	0.51962 (19)	0.0654 (13)
H21W	1.0460	0.8547	0.4889	0.098*
O3W	0.9850 (8)	0.7148 (7)	0.5938 (3)	0.156 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0173 (5)	0.0121 (4)	0.0217 (4)	0.000	0.0047 (4)	0.000
Co2	0.0177 (5)	0.0126 (4)	0.0268 (5)	0.000	0.0038 (4)	0.000
O1	0.0182 (17)	0.0183 (14)	0.0267 (16)	0.0024 (12)	0.0046 (13)	0.0033 (12)
O2	0.0208 (16)	0.0168 (13)	0.0237 (15)	−0.0022 (12)	0.0022 (13)	0.0002 (12)
O3	0.038 (2)	0.0323 (17)	0.039 (2)	−0.0047 (15)	0.0179 (16)	0.0067 (15)
O4	0.043 (2)	0.0347 (18)	0.0313 (18)	0.0000 (16)	0.0152 (16)	0.0030 (15)
O5	0.0197 (17)	0.0222 (14)	0.0211 (15)	−0.0024 (12)	0.0006 (13)	0.0002 (12)
O6	0.0214 (18)	0.0321 (16)	0.0302 (17)	−0.0011 (13)	0.0061 (14)	−0.0074 (14)
O7	0.045 (2)	0.064 (2)	0.040 (2)	−0.030 (2)	0.0084 (19)	−0.0139 (19)
O8	0.078 (3)	0.043 (2)	0.050 (2)	−0.034 (2)	0.023 (2)	−0.0108 (18)
O1W	0.0164 (16)	0.0225 (15)	0.0252 (15)	−0.0034 (12)	0.0031 (14)	0.0031 (13)
N1	0.015 (3)	0.015 (2)	0.020 (3)	0.000	0.001 (2)	0.000
N2	0.023 (3)	0.015 (2)	0.022 (3)	0.000	0.006 (2)	0.000
N3	0.019 (3)	0.016 (2)	0.024 (3)	0.000	0.007 (2)	0.000
N4	0.014 (3)	0.021 (2)	0.027 (3)	0.000	0.003 (2)	0.000
C1	0.023 (3)	0.016 (2)	0.022 (2)	−0.0019 (17)	0.0062 (19)	−0.0029 (17)
C2	0.013 (2)	0.024 (2)	0.023 (2)	−0.0020 (17)	0.0005 (18)	0.0028 (17)
C3	0.025 (3)	0.023 (2)	0.029 (2)	0.0017 (18)	0.006 (2)	0.0029 (18)
C4	0.033 (3)	0.025 (2)	0.027 (2)	−0.002 (2)	0.005 (2)	0.0093 (19)
C5	0.019 (2)	0.033 (2)	0.022 (2)	−0.0022 (19)	0.0021 (19)	0.0053 (19)
C6	0.022 (3)	0.027 (2)	0.023 (2)	−0.0002 (18)	0.0020 (19)	−0.0010 (18)
C7	0.015 (2)	0.030 (2)	0.018 (2)	−0.0004 (17)	0.0003 (18)	0.0011 (17)
C8	0.023 (3)	0.024 (2)	0.016 (2)	−0.0050 (17)	0.0018 (19)	−0.0028 (17)
C9	0.029 (3)	0.024 (2)	0.015 (2)	−0.0027 (18)	0.0045 (19)	−0.0029 (17)
C10	0.036 (3)	0.025 (2)	0.027 (2)	−0.004 (2)	0.009 (2)	−0.0047 (19)
C11	0.050 (4)	0.026 (2)	0.026 (3)	−0.012 (2)	0.010 (2)	−0.0021 (19)
C12	0.041 (3)	0.034 (3)	0.021 (2)	−0.023 (2)	0.007 (2)	−0.010 (2)
C13	0.023 (3)	0.042 (3)	0.022 (2)	−0.004 (2)	0.008 (2)	−0.004 (2)
C14	0.029 (3)	0.032 (2)	0.024 (2)	−0.003 (2)	0.001 (2)	0.003 (2)
C15	0.023 (3)	0.024 (2)	0.022 (2)	0.0002 (18)	0.001 (2)	0.0004 (18)
C16	0.042 (4)	0.053 (3)	0.027 (3)	−0.014 (3)	0.014 (2)	−0.008 (2)
C17	0.031 (3)	0.0161 (19)	0.026 (2)	0.0002 (18)	0.006 (2)	0.0000 (17)
C18	0.036 (3)	0.018 (2)	0.024 (2)	0.0007 (19)	0.007 (2)	−0.0013 (18)
C19	0.014 (3)	0.017 (3)	0.022 (3)	0.000	0.005 (3)	0.000
C20	0.018 (3)	0.019 (3)	0.031 (3)	0.000	0.004 (3)	0.000
C21	0.033 (3)	0.019 (2)	0.022 (2)	0.0000 (18)	0.001 (2)	−0.0021 (17)
C22	0.031 (3)	0.018 (2)	0.024 (2)	0.0009 (18)	0.007 (2)	0.0002 (18)
C23	0.020 (2)	0.019 (2)	0.027 (2)	−0.0025 (17)	0.0057 (19)	−0.0001 (18)
C24	0.016 (2)	0.021 (2)	0.034 (2)	0.0011 (17)	0.0035 (19)	−0.0008 (18)
C25	0.020 (3)	0.019 (3)	0.022 (3)	0.000	0.006 (3)	0.000
C26	0.023 (4)	0.018 (3)	0.029 (3)	0.000	0.004 (3)	0.000
C27	0.034 (3)	0.019 (2)	0.060 (3)	−0.0001 (19)	0.027 (3)	0.002 (2)
C28	0.037 (3)	0.019 (2)	0.062 (3)	0.005 (2)	0.028 (3)	−0.002 (2)
O2W	0.048 (3)	0.093 (3)	0.057 (3)	−0.031 (2)	0.013 (2)	−0.030 (2)
O3W	0.134 (6)	0.222 (8)	0.114 (5)	−0.001 (6)	0.027 (5)	0.026 (5)

Geometric parameters (Å, º) top

Co1—O1Wⁱ	2.057 (3)	C4—H4	0.9500
Co1—O1W	2.057 (3)	C5—C6	1.385 (6)
Co1—O1	2.087 (3)	C5—C14	1.494 (6)
Co1—O1ⁱ	2.087 (3)	C6—C7	1.398 (5)
Co1—N1	2.137 (4)	C6—H6	0.9500
Co1—N2ⁱⁱ	2.165 (4)	C7—C8	1.500 (6)
Co2—O2	2.056 (3)	C8—C9	1.392 (6)
Co2—O2ⁱⁱⁱ	2.056 (3)	C8—C13	1.393 (6)
Co2—N3^iv	2.111 (5)	C9—C10	1.395 (6)
Co2—N4	2.160 (5)	C9—C15	1.502 (6)
Co2—O5ⁱⁱⁱ	2.214 (3)	C10—C11	1.372 (6)
Co2—O5	2.214 (3)	C10—H10	0.9500
O1—C1	1.253 (5)	C11—C12	1.381 (7)
O2—C1	1.262 (5)	C11—H11	0.9500
O3—C14	1.331 (5)	C12—C13	1.395 (6)
O3—H3O	0.8400	C12—C16	1.489 (7)
O4—C14	1.211 (5)	C13—H13	0.9500
O5—C15	1.281 (5)	C17—C18	1.387 (5)
O6—C15	1.248 (5)	C17—H17	0.9500
O7—C16	1.322 (6)	C18—C19	1.390 (5)
O7—H7O	0.8400	C18—H18	0.9500
O8—C16	1.223 (6)	C19—C18ⁱ	1.390 (5)
O1W—H11W	0.84	C19—C20	1.481 (7)
O1W—H12W	0.84	C20—C21ⁱ	1.392 (5)
N1—C17	1.336 (5)	C20—C21	1.392 (5)
N1—C17ⁱ	1.336 (5)	C21—C22	1.375 (5)
N2—C22	1.331 (5)	C21—H21	0.9500
N2—C22ⁱ	1.331 (5)	C22—H22	0.9500
N2—Co1^iv	2.165 (4)	C23—C24	1.383 (5)
N3—C23ⁱⁱⁱ	1.347 (5)	C23—H23	0.9500
N3—C23	1.347 (5)	C24—C25	1.400 (5)
N3—Co2ⁱⁱ	2.111 (5)	C24—H24	0.9500
N4—C28ⁱⁱⁱ	1.336 (5)	C25—C24ⁱⁱⁱ	1.400 (5)
N4—C28	1.336 (5)	C25—C26	1.479 (8)
C1—C2	1.503 (5)	C26—C27	1.377 (5)
C2—C3	1.399 (5)	C26—C27ⁱⁱⁱ	1.377 (5)
C2—C7	1.401 (6)	C27—C28	1.373 (6)
C3—C4	1.382 (6)	C27—H27	0.9500
C3—H3	0.9500	C28—H28	0.9500
C4—C5	1.397 (6)	O2W—H21W	0.84

O1Wⁱ—Co1—O1W	175.56 (16)	C7—C6—H6	119.5
O1Wⁱ—Co1—O1	97.06 (12)	C6—C7—C2	118.9 (4)
O1W—Co1—O1	82.68 (11)	C6—C7—C8	117.9 (4)
O1Wⁱ—Co1—O1ⁱ	82.68 (11)	C2—C7—C8	123.1 (4)
O1W—Co1—O1ⁱ	97.07 (12)	C9—C8—C13	119.3 (4)
O1—Co1—O1ⁱ	173.34 (15)	C9—C8—C7	118.6 (4)
O1Wⁱ—Co1—N1	92.22 (8)	C13—C8—C7	121.9 (4)
O1W—Co1—N1	92.22 (8)	C8—C9—C10	120.0 (4)
O1—Co1—N1	93.33 (7)	C8—C9—C15	119.5 (4)
O1ⁱ—Co1—N1	93.33 (7)	C10—C9—C15	120.5 (4)
O1Wⁱ—Co1—N2ⁱⁱ	87.78 (8)	C11—C10—C9	120.3 (5)
O1W—Co1—N2ⁱⁱ	87.78 (8)	C11—C10—H10	119.8
O1—Co1—N2ⁱⁱ	86.67 (7)	C9—C10—H10	119.8
O1ⁱ—Co1—N2ⁱⁱ	86.67 (7)	C10—C11—C12	120.1 (4)
N1—Co1—N2ⁱⁱ	180	C10—C11—H11	120.0
O2—Co2—O2ⁱⁱⁱ	177.77 (15)	C12—C11—H11	120.0
O2—Co2—N3^iv	91.12 (7)	C11—C12—C13	120.3 (4)
O2ⁱⁱⁱ—Co2—N3^iv	91.12 (7)	C11—C12—C16	117.4 (5)
O2—Co2—N4	88.88 (7)	C13—C12—C16	122.3 (5)
O2ⁱⁱⁱ—Co2—N4	88.88 (7)	C8—C13—C12	119.8 (5)
N3^iv—Co2—N4	180	C8—C13—H13	120.1
O2—Co2—O5ⁱⁱⁱ	81.89 (11)	C12—C13—H13	120.1
O2ⁱⁱⁱ—Co2—O5ⁱⁱⁱ	98.23 (11)	O4—C14—O3	122.7 (4)
N3^iv—Co2—O5ⁱⁱⁱ	86.76 (7)	O4—C14—C5	123.7 (4)
N4—Co2—O5ⁱⁱⁱ	93.24 (7)	O3—C14—C5	113.6 (4)
O2—Co2—O5	98.23 (11)	O6—C15—O5	124.4 (4)
O2ⁱⁱⁱ—Co2—O5	81.89 (11)	O6—C15—C9	118.3 (4)
N3^iv—Co2—O5	86.76 (7)	O5—C15—C9	117.2 (4)
N4—Co2—O5	93.24 (7)	O8—C16—O7	123.5 (5)
O5ⁱⁱⁱ—Co2—O5	173.52 (14)	O8—C16—C12	123.9 (6)
C1—O1—Co1	131.2 (3)	O7—C16—C12	112.6 (5)
C1—O2—Co2	136.2 (3)	N1—C17—C18	122.7 (4)
C14—O3—H3O	109.5	N1—C17—H17	118.7
C15—O5—Co2	137.3 (3)	C18—C17—H17	118.7
C16—O7—H7O	109.5	C17—C18—C19	120.5 (4)
Co1—O1W—H11W	125	C17—C18—H18	119.7
Co1—O1W—H12W	123	C19—C18—H18	119.7
H11W—O1W—H12W	108	C18ⁱ—C19—C18	116.0 (5)
C17—N1—C17ⁱ	117.6 (5)	C18ⁱ—C19—C20	122.0 (2)
C17—N1—Co1	121.2 (2)	C18—C19—C20	122.0 (2)
C17ⁱ—N1—Co1	121.2 (2)	C21ⁱ—C20—C21	116.5 (5)
C22—N2—C22ⁱ	117.6 (5)	C21ⁱ—C20—C19	121.7 (3)
C22—N2—Co1^iv	121.2 (2)	C21—C20—C19	121.7 (3)
C22ⁱ—N2—Co1^iv	121.2 (2)	C22—C21—C20	119.9 (4)
C23ⁱⁱⁱ—N3—C23	117.2 (5)	C22—C21—H21	120.1
C23ⁱⁱⁱ—N3—Co2ⁱⁱ	121.4 (2)	C20—C21—H21	120.1
C23—N3—Co2ⁱⁱ	121.4 (2)	N2—C22—C21	123.1 (4)
C28ⁱⁱⁱ—N4—C28	114.5 (5)	N2—C22—H22	118.5
C28ⁱⁱⁱ—N4—Co2	122.7 (2)	C21—C22—H22	118.5
C28—N4—Co2	122.7 (2)	N3—C23—C24	123.3 (4)
O1—C1—O2	124.9 (4)	N3—C23—H23	118.4
O1—C1—C2	116.5 (4)	C24—C23—H23	118.4
O2—C1—C2	118.7 (4)	C23—C24—C25	119.6 (4)
C3—C2—C7	119.6 (4)	C23—C24—H24	120.2
C3—C2—C1	119.3 (4)	C25—C24—H24	120.2
C7—C2—C1	121.1 (3)	C24—C25—C24ⁱⁱⁱ	117.1 (5)
C4—C3—C2	120.7 (4)	C24—C25—C26	121.4 (3)
C4—C3—H3	119.6	C24ⁱⁱⁱ—C25—C26	121.4 (3)
C2—C3—H3	119.6	C27—C26—C27ⁱⁱⁱ	115.5 (5)
C3—C4—C5	119.8 (4)	C27—C26—C25	122.3 (3)
C3—C4—H4	120.1	C27ⁱⁱⁱ—C26—C25	122.3 (3)
C5—C4—H4	120.1	C28—C27—C26	120.6 (4)
C6—C5—C4	119.7 (4)	C28—C27—H27	119.7
C6—C5—C14	118.2 (4)	C26—C27—H27	119.7
C4—C5—C14	122.2 (4)	N4—C28—C27	124.4 (4)
C5—C6—C7	121.1 (4)	N4—C28—H28	117.8
C5—C6—H6	119.5	C27—C28—H28	117.8

O1Wⁱ—Co1—O1—C1	32.1 (4)	C7—C8—C9—C10	−171.7 (4)
O1W—Co1—O1—C1	−152.4 (3)	C13—C8—C9—C15	−175.3 (4)
N1—Co1—O1—C1	−60.6 (3)	C7—C8—C9—C15	9.5 (6)
N2ⁱⁱ—Co1—O1—C1	119.4 (3)	C8—C9—C10—C11	−3.7 (6)
N3^iv—Co2—O2—C1	−147.7 (4)	C15—C9—C10—C11	175.1 (4)
N4—Co2—O2—C1	32.3 (4)	C9—C10—C11—C12	1.1 (7)
O5ⁱⁱⁱ—Co2—O2—C1	125.7 (4)	C10—C11—C12—C13	1.8 (7)
O5—Co2—O2—C1	−60.8 (4)	C10—C11—C12—C16	179.3 (4)
O2—Co2—O5—C15	−57.7 (4)	C9—C8—C13—C12	−0.7 (6)
O2ⁱⁱⁱ—Co2—O5—C15	124.5 (4)	C7—C8—C13—C12	174.3 (4)
N3^iv—Co2—O5—C15	32.9 (4)	C11—C12—C13—C8	−1.9 (6)
N4—Co2—O5—C15	−147.1 (4)	C16—C12—C13—C8	−179.3 (4)
O1Wⁱ—Co1—N1—C17	−149.1 (2)	C6—C5—C14—O4	4.4 (7)
O1W—Co1—N1—C17	30.9 (2)	C4—C5—C14—O4	−177.1 (5)
O1—Co1—N1—C17	−51.9 (2)	C6—C5—C14—O3	−173.2 (4)
O1ⁱ—Co1—N1—C17	128.1 (2)	C4—C5—C14—O3	5.3 (6)
O1Wⁱ—Co1—N1—C17ⁱ	30.9 (2)	Co2—O5—C15—O6	−157.0 (3)
O1W—Co1—N1—C17ⁱ	−149.1 (2)	Co2—O5—C15—C9	24.1 (6)
O1—Co1—N1—C17ⁱ	128.1 (2)	C8—C9—C15—O6	−118.6 (4)
O1ⁱ—Co1—N1—C17ⁱ	−51.9 (2)	C10—C9—C15—O6	62.6 (6)
O2—Co2—N4—C28ⁱⁱⁱ	52.1 (3)	C8—C9—C15—O5	60.4 (5)
O2ⁱⁱⁱ—Co2—N4—C28ⁱⁱⁱ	−127.9 (3)	C10—C9—C15—O5	−118.4 (4)
O5ⁱⁱⁱ—Co2—N4—C28ⁱⁱⁱ	−29.7 (3)	C11—C12—C16—O8	3.2 (7)
O5—Co2—N4—C28ⁱⁱⁱ	150.3 (3)	C13—C12—C16—O8	−179.3 (4)
O2—Co2—N4—C28	−127.9 (3)	C11—C12—C16—O7	−176.8 (4)
O2ⁱⁱⁱ—Co2—N4—C28	52.1 (3)	C13—C12—C16—O7	0.6 (6)
O5ⁱⁱⁱ—Co2—N4—C28	150.3 (3)	C17ⁱ—N1—C17—C18	0.9 (3)
O5—Co2—N4—C28	−29.7 (3)	Co1—N1—C17—C18	−179.1 (3)
Co1—O1—C1—O2	9.1 (6)	N1—C17—C18—C19	−1.8 (6)
Co1—O1—C1—C2	−169.2 (2)	C17—C18—C19—C18ⁱ	0.9 (3)
Co2—O2—C1—O1	−132.8 (4)	C17—C18—C19—C20	−179.1 (3)
Co2—O2—C1—C2	45.4 (5)	C18ⁱ—C19—C20—C21ⁱ	−159.9 (3)
O1—C1—C2—C3	50.6 (6)	C18—C19—C20—C21ⁱ	20.1 (3)
O2—C1—C2—C3	−127.8 (4)	C18ⁱ—C19—C20—C21	20.1 (3)
O1—C1—C2—C7	−131.6 (4)	C18—C19—C20—C21	−159.9 (3)
O2—C1—C2—C7	50.0 (6)	C21ⁱ—C20—C21—C22	0.4 (3)
C7—C2—C3—C4	−4.6 (7)	C19—C20—C21—C22	−179.6 (3)
C1—C2—C3—C4	173.3 (4)	C22ⁱ—N2—C22—C21	0.4 (3)
C2—C3—C4—C5	2.0 (7)	Co1^iv—N2—C22—C21	−179.6 (3)
C3—C4—C5—C6	2.4 (7)	C20—C21—C22—N2	−0.8 (7)
C3—C4—C5—C14	−176.1 (4)	C23ⁱⁱⁱ—N3—C23—C24	0.3 (3)
C4—C5—C6—C7	−4.2 (7)	Co2ⁱⁱ—N3—C23—C24	−179.7 (3)
C14—C5—C6—C7	174.4 (4)	N3—C23—C24—C25	−0.7 (6)
C5—C6—C7—C2	1.5 (6)	C23—C24—C25—C24ⁱⁱⁱ	0.3 (3)
C5—C6—C7—C8	−177.2 (4)	C23—C24—C25—C26	−179.7 (3)
C3—C2—C7—C6	2.8 (6)	C24—C25—C26—C27	−31.0 (3)
C1—C2—C7—C6	−175.0 (4)	C24ⁱⁱⁱ—C25—C26—C27	149.0 (3)
C3—C2—C7—C8	−178.5 (4)	C24—C25—C26—C27ⁱⁱⁱ	149.0 (3)
C1—C2—C7—C8	3.7 (6)	C24ⁱⁱⁱ—C25—C26—C27ⁱⁱⁱ	−31.0 (3)
C6—C7—C8—C9	64.6 (5)	C27ⁱⁱⁱ—C26—C27—C28	0.4 (4)
C2—C7—C8—C9	−114.1 (5)	C25—C26—C27—C28	−179.6 (4)
C6—C7—C8—C13	−110.5 (5)	C28ⁱⁱⁱ—N4—C28—C27	0.4 (4)
C2—C7—C8—C13	70.8 (6)	Co2—N4—C28—C27	−179.6 (4)
C13—C8—C9—C10	3.5 (6)	C26—C27—C28—N4	−0.8 (8)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3O···O6^v	0.84	1.91	2.724 (4)	162
O7—H7O···O2W^vi	0.84	1.83	2.651 (5)	166
O1W—H11W···O4^vii	0.84	1.94	2.775 (4)	172
O1W—H12W···O5^viii	0.84	1.81	2.636 (4)	168
O2W—H21W···O6^v	0.84	1.93	2.768 (5)	171

Symmetry codes: (v) −x+2, −y+1, −z+1; (vi) x−1, y−1, z; (vii) −x+1, −y+1, −z+1; (viii) x−1, y, z.

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