μ-Aqua-κ²O:O-di-μ-phenyl­acetato-κ⁴O:O′-bis­[(1,10-phenanthroline-κ²N,N′)(phenylacetato-κO)cobalt(II)]

The title mol­ecule, [Co₂(C₈H₇O₂)₄(C₁₂H₈N₂)₂(H₂O)], is a dinuclear Co^II complex which is located on a twofold symmetry axis. Each Co^II ion is six-coordinated by three O atoms of different phenyl­acetate ligands, two N atoms of the 1,10-phenanthroline ligands and one O atom of a water mol­ecule, giving a distorted octa­hedral geometry. The two Co^II atoms are bridged by two phenyl­acetate groups and the water mol­ecule lying on the twofold axis. The Co...Co distance is 3.553 (2) Å. A one-dimensional supramolecular chain is constructed by π–π stacking inter­actions between adjacent 1,10-phenanthroline mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.036
• wR factor = 0.098
• Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C22

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.48 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.65 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       5.48 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.31

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

µ-Aqua-κ²O:O-di-µ-phenylacetato-κ²O:O'-bis[(1,10-phenanthroline- κ²N,N')(phenylacetato-κO)cobalt(II)]

Crystal data

[Co2(C8H7O2)4(C12H8N2)2(H2O)]	F(000) = 2144
Mr = 1036.83	Dx = 1.396 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 21804 reflections
a = 28.035 (2) Å	θ = 3.0–27.5°
b = 8.7132 (17) Å	µ = 0.74 mm^−1
c = 21.920 (2) Å	T = 295 K
β = 112.92 (3)°	Block, red
V = 4931.8 (16) Å^3	0.38 × 0.26 × 0.21 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	5633 independent reflections
Radiation source: fine-focus sealed tube	4429 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.0°
ω scans	h = −36→36
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −11→11
Tmin = 0.767, Tmax = 0.861	l = −28→28
23060 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.098	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0517P)^2 + 1.6797P] where P = (Fo^2 + 2Fc^2)/3
5633 reflections	(Δ/σ)max = 0.002
324 parameters	Δρmax = 0.37 e Å^−3
0 restraints	Δρmin = −0.18 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.523406 (9)	0.72259 (3)	0.685433 (11)	0.04534 (9)
O1W	0.5000	0.5888 (2)	0.7500	0.0486 (4)
H1W	0.4725 (8)	0.534 (2)	0.7316 (10)	0.058*
O1	0.46755 (6)	0.89465 (16)	0.66939 (7)	0.0603 (3)
O2	0.57454 (5)	0.83773 (18)	0.76567 (7)	0.0648 (4)
O3	0.58107 (5)	0.55202 (16)	0.69966 (6)	0.0555 (3)
O4	0.58699 (6)	0.4481 (2)	0.79523 (8)	0.0753 (4)
N1	0.55490 (6)	0.83551 (18)	0.62346 (8)	0.0522 (4)
N2	0.47486 (6)	0.63963 (17)	0.58847 (7)	0.0487 (3)
C1	0.59499 (9)	0.9296 (3)	0.64222 (12)	0.0653 (5)
H1	0.6120	0.9517	0.6870	0.078*
C2	0.61287 (10)	0.9974 (3)	0.59718 (14)	0.0755 (6)
H2	0.6415	1.0623	0.6122	0.091*
C3	0.58827 (10)	0.9679 (3)	0.53175 (14)	0.0761 (7)
H3	0.5995	1.0140	0.5015	0.091*
C4	0.54596 (9)	0.8682 (2)	0.50966 (10)	0.0640 (6)
C5	0.51778 (11)	0.8290 (3)	0.44203 (12)	0.0758 (7)
H5	0.5273	0.8723	0.4096	0.091*
C6	0.47790 (11)	0.7310 (3)	0.42412 (11)	0.0746 (7)
H6	0.4607	0.7065	0.3796	0.089*
C7	0.46099 (9)	0.6626 (3)	0.47222 (9)	0.0605 (5)
C8	0.41937 (9)	0.5625 (3)	0.45626 (10)	0.0707 (6)
H8	0.4008	0.5347	0.4124	0.085*
C9	0.40588 (9)	0.5051 (3)	0.50524 (11)	0.0687 (6)
H9	0.3777	0.4394	0.4950	0.082*
C10	0.43496 (8)	0.5463 (2)	0.57111 (10)	0.0591 (5)
H10	0.4256	0.5058	0.6041	0.071*
C11	0.48782 (8)	0.6994 (2)	0.53943 (9)	0.0506 (4)
C12	0.53071 (8)	0.8027 (2)	0.55851 (10)	0.0525 (4)
C13	0.43351 (8)	0.9170 (2)	0.69209 (9)	0.0550 (4)
C14	0.39739 (11)	1.0516 (3)	0.66460 (13)	0.0809 (7)
H14A	0.3801	1.0742	0.6942	0.097*
H14B	0.4177	1.1409	0.6635	0.097*
C15	0.35771 (9)	1.0243 (3)	0.59715 (13)	0.0766 (7)
C16	0.34377 (9)	0.8782 (4)	0.57204 (13)	0.0882 (8)
H16	0.3598	0.7938	0.5979	0.106*
C17	0.30650 (12)	0.8556 (6)	0.50929 (18)	0.1339 (15)
H17	0.2975	0.7567	0.4928	0.161*
C18	0.28292 (17)	0.9804 (10)	0.4715 (3)	0.172 (3)
H18	0.2580	0.9657	0.4290	0.207*
C19	0.2951 (2)	1.1216 (8)	0.4947 (3)	0.176 (3)
H19	0.2783	1.2047	0.4685	0.212*
C20	0.33274 (14)	1.1472 (4)	0.55753 (18)	0.1227 (14)
H20	0.3412	1.2470	0.5730	0.147*
C21	0.60495 (7)	0.4838 (2)	0.75364 (10)	0.0572 (5)
C22	0.66126 (10)	0.4400 (4)	0.77242 (14)	0.1038 (11)
H22A	0.6816	0.4953	0.8125	0.125*
H22B	0.6647	0.3315	0.7833	0.125*
C23	0.68514 (8)	0.4674 (3)	0.72299 (11)	0.0745 (7)
C24	0.70758 (12)	0.3502 (5)	0.70173 (16)	0.1107 (11)
H24	0.7065	0.2504	0.7162	0.133*
C25	0.73210 (16)	0.3801 (7)	0.6584 (2)	0.1488 (19)
H25	0.7479	0.3007	0.6448	0.179*
C26	0.73292 (13)	0.5231 (8)	0.63641 (18)	0.144 (2)
H26	0.7495	0.5422	0.6077	0.173*
C27	0.71022 (12)	0.6391 (5)	0.65509 (16)	0.1149 (12)
H27	0.7103	0.7375	0.6387	0.138*
C28	0.68656 (9)	0.6109 (4)	0.69928 (13)	0.0869 (8)
H28	0.6714	0.6919	0.7129	0.104*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.05075 (15)	0.05182 (16)	0.04219 (14)	−0.00047 (10)	0.02761 (11)	−0.00043 (10)
O1W	0.0503 (9)	0.0534 (11)	0.0513 (10)	0.000	0.0297 (8)	0.000
O1	0.0781 (9)	0.0573 (8)	0.0615 (8)	0.0142 (7)	0.0445 (7)	0.0098 (6)
O2	0.0616 (8)	0.0832 (10)	0.0602 (8)	−0.0165 (7)	0.0356 (7)	−0.0201 (7)
O3	0.0539 (7)	0.0727 (9)	0.0467 (7)	0.0130 (6)	0.0270 (5)	0.0058 (6)
O4	0.0797 (10)	0.0928 (11)	0.0696 (9)	0.0296 (9)	0.0466 (8)	0.0297 (8)
N1	0.0605 (9)	0.0522 (8)	0.0572 (9)	0.0048 (8)	0.0373 (7)	0.0032 (7)
N2	0.0569 (8)	0.0495 (8)	0.0444 (8)	0.0081 (7)	0.0248 (6)	0.0023 (6)
C1	0.0692 (12)	0.0662 (13)	0.0759 (14)	−0.0040 (11)	0.0450 (11)	0.0014 (11)
C2	0.0814 (15)	0.0704 (14)	0.1019 (19)	−0.0025 (12)	0.0653 (14)	0.0061 (13)
C3	0.0957 (17)	0.0683 (14)	0.1001 (18)	0.0157 (13)	0.0770 (15)	0.0217 (13)
C4	0.0901 (14)	0.0605 (12)	0.0652 (12)	0.0280 (11)	0.0563 (11)	0.0164 (10)
C5	0.1083 (18)	0.0802 (15)	0.0627 (13)	0.0333 (15)	0.0593 (13)	0.0216 (12)
C6	0.1054 (19)	0.0823 (15)	0.0463 (11)	0.0357 (15)	0.0408 (12)	0.0114 (10)
C7	0.0776 (13)	0.0601 (12)	0.0460 (10)	0.0248 (11)	0.0265 (9)	0.0044 (9)
C8	0.0816 (15)	0.0745 (14)	0.0462 (11)	0.0190 (13)	0.0140 (10)	−0.0026 (10)
C9	0.0663 (13)	0.0696 (13)	0.0610 (13)	0.0010 (11)	0.0149 (10)	−0.0051 (10)
C10	0.0627 (11)	0.0609 (12)	0.0537 (11)	0.0034 (10)	0.0225 (9)	0.0005 (9)
C11	0.0668 (11)	0.0483 (10)	0.0448 (9)	0.0183 (9)	0.0305 (8)	0.0062 (7)
C12	0.0675 (11)	0.0495 (10)	0.0554 (11)	0.0165 (9)	0.0404 (9)	0.0089 (8)
C13	0.0674 (11)	0.0537 (11)	0.0506 (10)	0.0079 (9)	0.0304 (9)	0.0007 (8)
C14	0.1115 (19)	0.0650 (14)	0.0899 (17)	0.0369 (14)	0.0651 (16)	0.0193 (12)
C15	0.0772 (14)	0.0949 (18)	0.0849 (16)	0.0400 (14)	0.0614 (13)	0.0442 (14)
C16	0.0602 (13)	0.128 (3)	0.0820 (17)	0.0079 (15)	0.0336 (12)	0.0285 (17)
C17	0.0666 (17)	0.229 (5)	0.101 (2)	−0.013 (2)	0.0271 (17)	0.017 (3)
C18	0.069 (2)	0.342 (9)	0.104 (3)	0.063 (4)	0.031 (2)	0.072 (5)
C19	0.148 (5)	0.286 (8)	0.137 (5)	0.146 (6)	0.102 (4)	0.136 (5)
C20	0.138 (3)	0.151 (3)	0.126 (3)	0.097 (2)	0.103 (2)	0.088 (2)
C21	0.0558 (10)	0.0678 (12)	0.0535 (11)	0.0098 (9)	0.0271 (8)	0.0045 (9)
C22	0.0632 (13)	0.173 (3)	0.0819 (17)	0.0341 (17)	0.0350 (12)	0.0518 (19)
C23	0.0436 (10)	0.117 (2)	0.0627 (13)	0.0150 (12)	0.0201 (9)	0.0155 (13)
C24	0.096 (2)	0.136 (3)	0.101 (2)	0.046 (2)	0.0393 (17)	0.022 (2)
C25	0.128 (3)	0.225 (5)	0.105 (3)	0.092 (4)	0.058 (2)	0.011 (3)
C26	0.0791 (19)	0.275 (6)	0.095 (2)	0.049 (3)	0.0519 (18)	0.043 (3)
C27	0.0756 (17)	0.171 (4)	0.104 (2)	−0.016 (2)	0.0410 (17)	0.030 (2)
C28	0.0694 (14)	0.114 (2)	0.0833 (17)	−0.0087 (15)	0.0366 (13)	−0.0047 (16)

Geometric parameters (Å, º)

Co1—O2	2.0473 (16)	C10—H10	0.9300
Co1—O1	2.0962 (15)	C11—C12	1.428 (3)
Co1—O1W	2.1251 (11)	C13—O2^i	1.244 (2)
Co1—O3	2.1277 (14)	C13—C14	1.512 (3)
Co1—N1	2.1277 (15)	C14—C15	1.483 (4)
Co1—N2	2.1539 (17)	C14—H14A	0.9700
O1W—Co1^i	2.1251 (11)	C14—H14B	0.9700
O1W—H1W	0.86 (2)	C15—C16	1.381 (4)
O1—C13	1.252 (2)	C15—C20	1.384 (3)
O2—C13^i	1.244 (2)	C16—C17	1.380 (4)
O3—C21	1.259 (2)	C16—H16	0.9300
O4—C21	1.241 (2)	C17—C18	1.371 (7)
N1—C1	1.321 (3)	C17—H17	0.9300
N1—C12	1.348 (3)	C18—C19	1.324 (8)
N2—C10	1.314 (3)	C18—H18	0.9300
N2—C11	1.365 (2)	C19—C20	1.389 (7)
C1—C2	1.400 (3)	C19—H19	0.9300
C1—H1	0.9300	C20—H20	0.9300
C2—C3	1.352 (4)	C21—C22	1.517 (3)
C2—H2	0.9300	C22—C23	1.498 (3)
C3—C4	1.396 (3)	C22—H22A	0.9700
C3—H3	0.9300	C22—H22B	0.9700
C4—C12	1.418 (3)	C23—C28	1.360 (4)
C4—C5	1.424 (3)	C23—C24	1.373 (4)
C5—C6	1.338 (4)	C24—C25	1.397 (5)
C5—H5	0.9300	C24—H24	0.9300
C6—C7	1.443 (3)	C25—C26	1.340 (7)
C6—H6	0.9300	C25—H25	0.9300
C7—C8	1.388 (3)	C26—C27	1.341 (6)
C7—C11	1.406 (3)	C26—H26	0.9300
C8—C9	1.365 (3)	C27—C28	1.392 (4)
C8—H8	0.9300	C27—H27	0.9300
C9—C10	1.400 (3)	C28—H28	0.9300
C9—H9	0.9300
O2—Co1—O1	91.21 (6)	C7—C11—C12	119.77 (17)
O2—Co1—O1W	89.49 (5)	N1—C12—C4	122.5 (2)
O1—Co1—O1W	95.73 (5)	N1—C12—C11	117.57 (16)
O2—Co1—O3	88.77 (6)	C4—C12—C11	119.96 (19)
O1—Co1—O3	178.10 (5)	O2^i—C13—O1	126.63 (19)
O1W—Co1—O3	86.17 (5)	O2^i—C13—C14	116.07 (18)
O2—Co1—N1	89.77 (6)	O1—C13—C14	117.29 (18)
O1—Co1—N1	91.77 (6)	C15—C14—C13	113.5 (2)
O1W—Co1—N1	172.48 (5)	C15—C14—H14A	108.9
O3—Co1—N1	86.33 (6)	C13—C14—H14A	108.9
O2—Co1—N2	166.95 (6)	C15—C14—H14B	108.9
O1—Co1—N2	86.03 (6)	C13—C14—H14B	108.9
O1W—Co1—N2	103.46 (5)	H14A—C14—H14B	107.7
O3—Co1—N2	93.57 (6)	C16—C15—C20	117.8 (3)
N1—Co1—N2	77.58 (6)	C16—C15—C14	122.1 (2)
Co1^i—O1W—Co1	113.46 (9)	C20—C15—C14	120.1 (3)
Co1^i—O1W—H1W	99.5 (14)	C17—C16—C15	121.1 (3)
Co1—O1W—H1W	116.4 (14)	C17—C16—H16	119.5
C13—O1—Co1	132.86 (13)	C15—C16—H16	119.5
C13^i—O2—Co1	129.95 (13)	C18—C17—C16	119.2 (5)
C21—O3—Co1	124.28 (12)	C18—C17—H17	120.4
C1—N1—C12	118.52 (17)	C16—C17—H17	120.4
C1—N1—Co1	127.06 (14)	C19—C18—C17	120.9 (5)
C12—N1—Co1	114.41 (13)	C19—C18—H18	119.5
C10—N2—C11	117.75 (16)	C17—C18—H18	119.5
C10—N2—Co1	129.28 (13)	C18—C19—C20	120.8 (5)
C11—N2—Co1	112.93 (12)	C18—C19—H19	119.6
N1—C1—C2	122.5 (2)	C20—C19—H19	119.6
N1—C1—H1	118.8	C15—C20—C19	120.1 (5)
C2—C1—H1	118.8	C15—C20—H20	120.0
C3—C2—C1	119.5 (2)	C19—C20—H20	120.0
C3—C2—H2	120.2	O4—C21—O3	126.13 (18)
C1—C2—H2	120.2	O4—C21—C22	114.51 (18)
C2—C3—C4	120.0 (2)	O3—C21—C22	119.35 (18)
C2—C3—H3	120.0	C23—C22—C21	118.3 (2)
C4—C3—H3	120.0	C23—C22—H22A	107.7
C3—C4—C12	117.0 (2)	C21—C22—H22A	107.7
C3—C4—C5	124.2 (2)	C23—C22—H22B	107.7
C12—C4—C5	118.8 (2)	C21—C22—H22B	107.7
C6—C5—C4	121.3 (2)	H22A—C22—H22B	107.1
C6—C5—H5	119.3	C28—C23—C24	117.9 (3)
C4—C5—H5	119.3	C28—C23—C22	120.7 (3)
C5—C6—C7	121.6 (2)	C24—C23—C22	121.3 (3)
C5—C6—H6	119.2	C23—C24—C25	120.2 (4)
C7—C6—H6	119.2	C23—C24—H24	119.9
C8—C7—C11	117.49 (19)	C25—C24—H24	119.9
C8—C7—C6	124.0 (2)	C26—C25—C24	120.0 (4)
C11—C7—C6	118.5 (2)	C26—C25—H25	120.0
C9—C8—C7	119.7 (2)	C24—C25—H25	120.0
C9—C8—H8	120.2	C25—C26—C27	121.0 (3)
C7—C8—H8	120.2	C25—C26—H26	119.5
C8—C9—C10	119.3 (2)	C27—C26—H26	119.5
C8—C9—H9	120.4	C26—C27—C28	119.4 (4)
C10—C9—H9	120.4	C26—C27—H27	120.3
N2—C10—C9	123.1 (2)	C28—C27—H27	120.3
N2—C10—H10	118.5	C23—C28—C27	121.4 (3)
C9—C10—H10	118.5	C23—C28—H28	119.3
N2—C11—C7	122.73 (19)	C27—C28—H28	119.3
N2—C11—C12	117.50 (16)

Symmetry code: (i) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O4^i	0.86 (2)	1.71 (2)	2.5592 (19)	168 (2)

Symmetry code: (i) −x+1, y, −z+3/2.