Hexaaquacobalt(II) (μ2-triethyl­enetetramine­hexaacetato)di­aquadicobalt(II) tetrahydrate

Song, L.-J.; Zhang, J.; Tang, Z.-R.; Wang, W.-G.; Ju, Z.-F.

doi:10.1107/S1600536803019445

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Hexaaquacobalt(II) (μ₂-triethylenetetraminehexaacetato)diaquadicobalt(II) tetrahydrate

L.-J. Song, J. Zhang, Z.-R. Tang, W.-G. Wang and Z.-F. Ju

The title complex, [Co(H₂O)₆][Co₂(TTHA)(H₂O)₂]·4H₂O (TTHAH₆ = triethylenetetraminehexaacetic acid), consists of discrete [Co(H₂O)₆]²⁺ cations and [Co₂(TTHA)(H₂O)₂]²⁻ binuclear anionic units. Each Co(II) ion in the binuclear units is coordinated by one water and half a TTHA⁶⁻ anion as a pentadentate ligand, giving a distorted octahedral arrangement. The [Co(H₂O)₆]²⁺ cation lies on a center of inversion in the crystal and exhibits strong hydrogen-bond interactions with four carboxylate groups from the TTHA⁶⁻ ligand and the water molecules, leading to the formation of a three-dimensional network.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019445/bt6325sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019445/bt6325Isup2.hkl Contains datablock I

CCDC reference: 225658

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.054
wR factor = 0.127
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Co2
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8
PLAT731_ALERT_1_C Bond    Calc     0.83(6), Rep     0.83(2) ......       3.00 su-Rat
              O10  -H10A    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.90(6), Rep     0.90(2) ......       3.00 su-Rat
              O8   -H8C     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.90(6), Rep     0.90(2) ......       3.00 su-Rat
              O8   -H8C     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.06(5), Rep     2.06(2) ......       2.50 su-Rat
              H8C  -O2      1.555   1.655
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.21 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       8.00 Deg.
              O1   -O11  -H11A    1.645   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       7.00 Deg.
              O6   -O10  -H10B    2.786   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.00 Deg.
              O1   -O9   -H9C     1.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.00 Deg.
              O11  -O9   -H9D     2.786   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.00 Deg.
              O2   -O8   -H8C     1.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       4.00 Deg.
              O3   -O12  -H12A    1.645   1.555   1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C18 H28 Co2 N4 O14
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              H12 Co O6
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              H2 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4
              H2 O

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C18 H48 Co3 N4 O24
            Atom count from _chemical_formula_moiety:C18 H36 Co2 N4 O18

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

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

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: XPREP in SHELXTL (Bruker, 1997); program(s) used to solve structure: XS in SHELXTL; program(s) used to refine structure: XL in SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: XL in SHELXTL.

Hexa-aqua-cobalt(II) (µ₂-triethylenetetra-aminehexa-acetato)- diaqua-dicobalt(II) tetrahydrate top

Crystal data top

[Co(H2O)₆][Co₂(C₁₈H₂₈N₄O₁₄)]·4H₂O	Z = 1
M_r = 881.39	F(000) = 457
Triclinic, P1	D_x = 1.695 Mg m⁻³
Hall symbol: -p 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.3671 (2) Å	Cell parameters from 1425 reflections
b = 8.6295 (4) Å	θ = 1.4–25.0°
c = 15.0272 (7) Å	µ = 1.52 mm⁻¹
α = 73.543 (2)°	T = 293 K
β = 83.409 (3)°	Cuboid, purple
γ = 70.465 (2)°	0.52 × 0.20 × 0.10 mm
V = 863.26 (6) Å³

Data collection top

Siemens SMART CCD diffractometer	3009 independent reflections
Radiation source: fine-focus sealed tube	2629 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
φ and ω scans	θ_max = 25.1°, θ_min = 1.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
T_min = 0.609, T_max = 0.859	k = −8→10
4522 measured reflections	l = −17→17

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)] = 0.054	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.127	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0278P)² + 5.0398P] where P = (F_o² + 2F_c²)/3
3009 reflections	(Δ/σ)_max = 0.003
259 parameters	Δρ_max = 0.53 e Å⁻³
3 restraints	Δρ_min = −0.35 e Å⁻³

Special details top

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
Co2	1.5000	1.5000	0.5000	0.0284 (3)
Co1	0.61573 (9)	1.63265 (9)	0.82515 (5)	0.0255 (2)
O11	1.0679 (6)	1.2449 (6)	0.5566 (3)	0.0381 (10)
O6	0.7980 (5)	1.5113 (5)	0.7298 (2)	0.0323 (8)
O7	0.5731 (6)	1.4019 (5)	0.8891 (3)	0.0396 (10)
O4	0.4565 (5)	1.7487 (5)	0.9242 (3)	0.0367 (9)
O10	1.3152 (6)	1.4020 (6)	0.4530 (3)	0.0386 (10)
O9	1.2937 (6)	1.7338 (6)	0.4793 (3)	0.0468 (11)
N1	0.6229 (6)	1.8867 (5)	0.7603 (3)	0.0303 (10)
O2	0.4036 (5)	1.7108 (5)	0.7296 (3)	0.0368 (9)
N2	0.9015 (6)	1.5927 (5)	0.8756 (3)	0.0263 (9)
O1	0.2735 (6)	1.9130 (5)	0.6045 (3)	0.0514 (12)
O8	1.4283 (7)	1.4361 (6)	0.6435 (3)	0.0478 (11)
O3	0.2837 (7)	2.0038 (6)	0.9450 (3)	0.0574 (12)
C5	1.0512 (7)	1.4836 (7)	0.8254 (4)	0.0345 (12)
H5A	1.1103	1.3747	0.8687	0.041*
H5B	1.1505	1.5366	0.8024	0.041*
C9	0.9075 (7)	1.5118 (7)	0.9770 (3)	0.0284 (11)
H9A	0.8905	1.4012	0.9878	0.034*
H9B	0.7996	1.5809	1.0069	0.034*
C8	0.9139 (8)	1.7684 (7)	0.8545 (4)	0.0341 (12)
H8A	1.0477	1.7625	0.8544	0.041*
H8B	0.8452	1.8222	0.9025	0.041*
C3	0.4972 (8)	1.9995 (7)	0.8161 (4)	0.0366 (13)
H3A	0.3962	2.0863	0.7768	0.044*
H3B	0.5729	2.0568	0.8353	0.044*
C2	0.3936 (8)	1.8480 (7)	0.6672 (4)	0.0344 (12)
C1	0.5468 (8)	1.9304 (7)	0.6670 (4)	0.0376 (13)
H1A	0.6513	1.8925	0.6247	0.045*
H1B	0.4917	2.0531	0.6449	0.045*
C7	0.8282 (8)	1.8758 (7)	0.7604 (4)	0.0364 (13)
H7A	0.8383	1.9893	0.7480	0.044*
H7B	0.8993	1.8246	0.7119	0.044*
C4	0.4042 (8)	1.9116 (7)	0.9016 (4)	0.0360 (13)
O5	1.0978 (6)	1.3674 (6)	0.6976 (3)	0.0448 (10)
O12	0.8847 (8)	1.1251 (7)	0.8919 (4)	0.0653 (14)
C6	0.9752 (8)	1.4525 (7)	0.7443 (3)	0.0320 (12)
H7D	0.549 (9)	1.366 (8)	0.943 (5)	0.038*
H9C	1.277 (9)	1.789 (8)	0.519 (4)	0.038*
H10B	1.274 (9)	1.436 (8)	0.404 (4)	0.038*
H9D	1.183 (9)	1.734 (8)	0.468 (4)	0.038*
H12B	0.863 (9)	1.079 (7)	0.9489 (19)	0.038*
H12A	1.003 (9)	1.096 (8)	0.905 (4)	0.038*
H11A	1.139 (9)	1.153 (8)	0.569 (4)	0.038*
H11B	1.056 (9)	1.275 (8)	0.601 (4)	0.038*
H8C	1.431 (8)	1.513 (6)	0.673 (4)	0.038*
H8D	1.342 (9)	1.406 (8)	0.661 (4)	0.038*
H10A	1.236 (7)	1.359 (7)	0.485 (4)	0.038*
H7C	0.658 (9)	1.320 (8)	0.883 (4)	0.038*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co2	0.0246 (5)	0.0372 (6)	0.0258 (5)	−0.0104 (4)	−0.0010 (4)	−0.0109 (4)
Co1	0.0241 (4)	0.0292 (4)	0.0229 (4)	−0.0082 (3)	−0.0030 (3)	−0.0059 (3)
O11	0.035 (2)	0.037 (2)	0.042 (2)	−0.0048 (18)	−0.0078 (19)	−0.014 (2)
O6	0.0267 (19)	0.046 (2)	0.0273 (19)	−0.0102 (17)	−0.0013 (15)	−0.0155 (17)
O7	0.047 (3)	0.031 (2)	0.037 (2)	−0.0136 (19)	0.0071 (19)	−0.0059 (18)
O4	0.041 (2)	0.034 (2)	0.031 (2)	−0.0088 (17)	0.0063 (17)	−0.0093 (17)
O10	0.038 (2)	0.057 (3)	0.029 (2)	−0.026 (2)	−0.0053 (17)	−0.008 (2)
O9	0.036 (2)	0.049 (3)	0.062 (3)	−0.004 (2)	−0.015 (2)	−0.032 (2)
N1	0.035 (2)	0.032 (2)	0.025 (2)	−0.013 (2)	−0.0011 (18)	−0.0066 (18)
O2	0.032 (2)	0.038 (2)	0.041 (2)	−0.0115 (17)	−0.0110 (17)	−0.0086 (18)
N2	0.026 (2)	0.030 (2)	0.024 (2)	−0.0087 (18)	−0.0011 (17)	−0.0095 (18)
O1	0.059 (3)	0.034 (2)	0.058 (3)	0.005 (2)	−0.039 (2)	−0.015 (2)
O8	0.057 (3)	0.071 (3)	0.035 (2)	−0.042 (3)	0.015 (2)	−0.024 (2)
O3	0.052 (3)	0.042 (3)	0.068 (3)	−0.004 (2)	0.017 (2)	−0.020 (2)
C5	0.027 (3)	0.044 (3)	0.032 (3)	−0.004 (2)	−0.005 (2)	−0.017 (2)
C9	0.024 (3)	0.038 (3)	0.021 (2)	−0.009 (2)	−0.009 (2)	−0.004 (2)
C8	0.029 (3)	0.042 (3)	0.034 (3)	−0.015 (2)	−0.008 (2)	−0.008 (2)
C3	0.043 (3)	0.026 (3)	0.039 (3)	−0.009 (2)	−0.005 (2)	−0.006 (2)
C2	0.037 (3)	0.030 (3)	0.036 (3)	−0.003 (2)	−0.006 (2)	−0.015 (2)
C1	0.043 (3)	0.039 (3)	0.027 (3)	−0.013 (3)	−0.013 (2)	0.001 (2)
C7	0.034 (3)	0.043 (3)	0.037 (3)	−0.023 (3)	−0.002 (2)	−0.004 (3)
C4	0.027 (3)	0.037 (3)	0.042 (3)	−0.005 (2)	−0.003 (2)	−0.012 (3)
O5	0.034 (2)	0.067 (3)	0.047 (2)	−0.018 (2)	0.0068 (18)	−0.036 (2)
O12	0.064 (3)	0.052 (3)	0.069 (3)	−0.006 (3)	−0.001 (3)	−0.015 (3)
C6	0.034 (3)	0.042 (3)	0.023 (3)	−0.016 (2)	0.002 (2)	−0.010 (2)

Geometric parameters (Å, º) top

Co2—O9ⁱ	2.044 (4)	N2—C5	1.480 (6)
Co2—O9	2.044 (4)	N2—C9	1.484 (6)
Co2—O10	2.097 (4)	N2—C8	1.490 (7)
Co2—O10ⁱ	2.097 (4)	O1—C2	1.244 (6)
Co2—O8ⁱ	2.120 (4)	O8—O2^iv	2.953 (6)
Co2—O8	2.120 (4)	O8—H8C	0.90 (2)
Co1—O2	2.054 (4)	O8—H8D	0.76 (6)
Co1—O7	2.062 (4)	O3—C4	1.239 (7)
Co1—O4	2.062 (4)	C5—C6	1.520 (7)
Co1—O6	2.102 (3)	C5—H5A	0.9700
Co1—N1	2.148 (4)	C5—H5B	0.9700
Co1—N2	2.205 (4)	C9—C9^v	1.526 (9)
O11—O1ⁱⁱ	2.682 (6)	C9—H9A	0.9700
O11—H11A	0.77 (6)	C9—H9B	0.9700
O11—H11B	0.76 (6)	C8—C7	1.526 (7)
O6—C6	1.253 (6)	C8—H8A	0.9700
O7—H7D	0.81 (6)	C8—H8B	0.9700
O7—H7C	0.79 (6)	C3—C4	1.512 (8)
O4—C4	1.280 (7)	C3—H3A	0.9700
O10—O6ⁱⁱⁱ	2.783 (5)	C3—H3B	0.9700
O10—H10B	0.77 (6)	C2—C1	1.521 (8)
O10—H10A	0.83 (2)	C1—H1A	0.9700
O9—O11ⁱⁱⁱ	2.714 (6)	C1—H1B	0.9700
O9—O1^iv	2.717 (6)	C7—H7A	0.9700
O9—H9C	0.84 (6)	C7—H7B	0.9700
O9—H9D	0.85 (6)	O5—C6	1.245 (6)
N1—C1	1.471 (7)	O12—O3ⁱⁱ	2.895 (8)
N1—C3	1.480 (7)	O12—H12B	0.86 (2)
N1—C7	1.484 (7)	O12—H12A	0.85 (6)
O2—C2	1.271 (7)

O9ⁱ—Co2—O9	180.000 (1)	C5—N2—C9	110.9 (4)
O9ⁱ—Co2—O10	89.16 (18)	C5—N2—C8	112.5 (4)
O9—Co2—O10	90.84 (18)	C9—N2—C8	111.4 (4)
O9ⁱ—Co2—O10ⁱ	90.84 (18)	C5—N2—Co1	109.1 (3)
O9—Co2—O10ⁱ	89.16 (18)	C9—N2—Co1	109.0 (3)
O10—Co2—O10ⁱ	180.000 (1)	C8—N2—Co1	103.6 (3)
O9ⁱ—Co2—O8ⁱ	91.8 (2)	Co2—O8—O2^iv	111.7 (2)
O9—Co2—O8ⁱ	88.2 (2)	Co2—O8—H8C	114 (4)
O10—Co2—O8ⁱ	81.75 (16)	O2^iv—O8—H8C	5 (4)
O10ⁱ—Co2—O8ⁱ	98.25 (16)	Co2—O8—H8D	121 (5)
O9ⁱ—Co2—O8	88.2 (2)	O2^iv—O8—H8D	108 (5)
O9—Co2—O8	91.8 (2)	H8C—O8—H8D	110 (6)
O10—Co2—O8	98.25 (16)	N2—C5—C6	113.9 (4)
O10ⁱ—Co2—O8	81.75 (16)	N2—C5—H5A	108.8
O8ⁱ—Co2—O8	180.000 (1)	C6—C5—H5A	108.8
O2—Co1—O7	95.27 (17)	N2—C5—H5B	108.8
O2—Co1—O4	98.33 (16)	C6—C5—H5B	108.8
O7—Co1—O4	93.62 (16)	H5A—C5—H5B	107.7
O2—Co1—O6	86.14 (14)	N2—C9—C9^v	114.8 (5)
O7—Co1—O6	87.02 (16)	N2—C9—H9A	108.6
O4—Co1—O6	175.40 (15)	C9^v—C9—H9A	108.6
O2—Co1—N1	80.23 (16)	N2—C9—H9B	108.6
O7—Co1—N1	173.02 (18)	C9^v—C9—H9B	108.6
O4—Co1—N1	81.83 (16)	H9A—C9—H9B	107.5
O6—Co1—N1	97.93 (16)	N2—C8—C7	111.2 (4)
O2—Co1—N2	156.56 (16)	N2—C8—H8A	109.4
O7—Co1—N2	101.78 (17)	C7—C8—H8A	109.4
O4—Co1—N2	96.53 (15)	N2—C8—H8B	109.4
O6—Co1—N2	78.88 (14)	C7—C8—H8B	109.4
N1—Co1—N2	84.07 (16)	H8A—C8—H8B	108.0
O1ⁱⁱ—O11—H11A	8 (5)	N1—C3—C4	115.3 (4)
O1ⁱⁱ—O11—H11B	106 (5)	N1—C3—H3A	108.5
H11A—O11—H11B	106 (7)	C4—C3—H3A	108.5
C6—O6—Co1	118.3 (3)	N1—C3—H3B	108.5
Co1—O7—H7D	127 (4)	C4—C3—H3B	108.5
Co1—O7—H7C	116 (5)	H3A—C3—H3B	107.5
H7D—O7—H7C	98 (6)	O1—C2—O2	124.1 (5)
C4—O4—Co1	115.8 (3)	O1—C2—C1	118.7 (5)
Co2—O10—O6ⁱⁱⁱ	124.94 (19)	O2—C2—C1	117.1 (5)
Co2—O10—H10B	124 (5)	N1—C1—C2	111.4 (4)
O6ⁱⁱⁱ—O10—H10B	7 (5)	N1—C1—H1A	109.4
Co2—O10—H10A	127 (4)	C2—C1—H1A	109.4
O6ⁱⁱⁱ—O10—H10A	105 (4)	N1—C1—H1B	109.4
H10B—O10—H10A	104 (6)	C2—C1—H1B	109.4
Co2—O9—O11ⁱⁱⁱ	117.5 (2)	H1A—C1—H1B	108.0
Co2—O9—O1^iv	116.6 (2)	N1—C7—C8	109.7 (4)
O11ⁱⁱⁱ—O9—O1^iv	109.2 (2)	N1—C7—H7A	109.7
Co2—O9—H9C	119 (4)	C8—C7—H7A	109.7
O11ⁱⁱⁱ—O9—H9C	104 (4)	N1—C7—H7B	109.7
O1^iv—O9—H9C	5 (4)	C8—C7—H7B	109.7
Co2—O9—H9D	114 (4)	H7A—C7—H7B	108.2
O11ⁱⁱⁱ—O9—H9D	3 (4)	O3—C4—O4	124.9 (5)
O1^iv—O9—H9D	112 (4)	O3—C4—C3	117.0 (5)
H9C—O9—H9D	107 (6)	O4—C4—C3	118.0 (5)
C1—N1—C3	111.3 (4)	O3ⁱⁱ—O12—H12B	85 (4)
C1—N1—C7	113.9 (4)	O3ⁱⁱ—O12—H12A	4 (4)
C3—N1—C7	112.7 (4)	H12B—O12—H12A	88 (6)
C1—N1—Co1	105.4 (3)	O5—C6—O6	125.1 (5)
C3—N1—Co1	107.7 (3)	O5—C6—C5	116.0 (5)
C7—N1—Co1	105.2 (3)	O6—C6—C5	118.9 (5)
C2—O2—Co1	116.0 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O9—H9C···O1^iv	0.84 (6)	1.89 (7)	2.717 (6)	172 (6)
O8—H8C···O2^iv	0.90 (2)	2.06 (2)	2.953 (6)	172 (5)
O12—H12A···O3ⁱⁱ	0.85 (6)	2.05 (6)	2.895 (8)	174 (6)
O11—H11A···O1ⁱⁱ	0.77 (6)	1.92 (7)	2.682 (6)	169 (7)
O10—H10B···O6ⁱⁱⁱ	0.77 (6)	2.02 (6)	2.783 (5)	170 (6)
O9—H9D···O11ⁱⁱⁱ	0.85 (6)	1.87 (7)	2.714 (6)	175 (6)

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

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