Poly[[[aqua­(1,10-phenanthroline)cobalt(II)]-μ₃-4-bromo­isophthalato] monohydrate]

In the title compound, {[Co(C₈H₃BrO₄)(C₁₂H₈N₂)(H₂O)]·H₂O}_n, each Co^II ion is six-coordinated by three O atoms from three carboxyl­ate groups of three 4-bromo­isophthalate dianions, one water mol­ecule, and two N atoms from a 1,10-phenanthroline ligand. The coordination geometry around the Co^II cation is octa­hedral. Whereas the 1,10-phenanthroline ligand chelates to just one Co^II cation, the 4-bromo­isophthalate dianions are bonded to three Co^II cations. The crystal structure is stabilized by several hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.029
• wR factor = 0.076
• Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2
            N1  -CO1 -O1  -C13  -164.60  0.40   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6
            O1  -CO1 -N1  -C1    175.70  0.40   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11
            O1  -CO1 -N1  -C12    -3.60  0.60   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            O5  -CO1 -N2  -C10  -160.30  0.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25
            O5  -CO1 -N2  -C11    20.30  0.60   1.555   1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   0 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Bruker, 2002); software used to prepare material for publication: SHELXL97.

Poly[[[aqua(1,10-phenanthroline)cobalt(II)]-µ₃-4-bromoisophthalato] monohydrate]

Crystal data

[Co(C8H3BrO4)(C12H8N2)(H2O)]·H2O	F(000) = 2072
Mr = 518.18	Dx = 1.861 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 4543 reflections
a = 28.8790 (18) Å	θ = 2.5–28.0°
b = 10.8803 (7) Å	µ = 3.13 mm^−1
c = 12.8559 (8) Å	T = 298 K
β = 113.685 (1)°	Block, red
V = 3699.2 (4) Å^3	0.32 × 0.29 × 0.25 mm
Z = 8

Data collection

Bruker SMART CCD area-detector diffractometer	3620 independent reflections
Radiation source: fine-focus sealed tube	3104 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
φ and ω scans	θmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −35→28
Tmin = 0.381, Tmax = 0.453	k = −13→13
10220 measured reflections	l = −15→15

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.076	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0416P)^2 + 2.1039P] where P = (Fo^2 + 2Fc^2)/3
3620 reflections	(Δ/σ)max = 0.001
271 parameters	Δρmax = 0.40 e Å^−3
0 restraints	Δρmin = −0.40 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.

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.137124 (11)	0.47644 (3)	0.00603 (3)	0.02577 (10)
Br1	0.450578 (9)	0.76495 (3)	0.30212 (2)	0.04127 (10)
O1	0.20855 (6)	0.54588 (14)	0.07291 (15)	0.0351 (4)
O2	0.19233 (7)	0.74326 (15)	0.09200 (18)	0.0418 (5)
O3	0.36495 (7)	1.02930 (14)	0.16204 (14)	0.0359 (4)
O4	0.36975 (7)	1.00312 (15)	0.33516 (14)	0.0356 (4)
O5	0.10159 (7)	0.65463 (14)	−0.01881 (15)	0.0368 (4)
H5A	0.1292	0.6943	0.0106	0.055*
H5B	0.0887	0.6746	−0.0886	0.055*
O6	0.14994 (10)	0.78685 (19)	0.2639 (2)	0.0700 (7)
H6A	0.1589	0.7749	0.2092	0.105*
H6B	0.1462	0.7174	0.2899	0.105*
N1	0.06779 (7)	0.37824 (17)	−0.05739 (16)	0.0287 (4)
N2	0.16275 (7)	0.29258 (16)	0.02944 (16)	0.0254 (4)
C1	0.02107 (10)	0.4219 (2)	−0.0994 (2)	0.0392 (6)
H1	0.0165	0.5066	−0.1044	0.047*
C2	−0.02184 (10)	0.3461 (3)	−0.1366 (3)	0.0470 (7)
H2	−0.0541	0.3803	−0.1651	0.056*
C3	−0.01576 (10)	0.2225 (3)	−0.1306 (2)	0.0443 (7)
H3	−0.0439	0.1714	−0.1548	0.053*
C4	0.03300 (9)	0.1714 (2)	−0.0879 (2)	0.0351 (6)
C5	0.04361 (11)	0.0423 (2)	−0.0773 (3)	0.0469 (7)
H5	0.0169	−0.0132	−0.1013	0.056*
C6	0.09098 (11)	0.0000 (2)	−0.0338 (3)	0.0453 (7)
H6	0.0964	−0.0845	−0.0272	0.054*
C7	0.13365 (9)	0.0806 (2)	0.0029 (2)	0.0315 (5)
C8	0.18380 (11)	0.0424 (2)	0.0480 (2)	0.0394 (6)
H8	0.1914	−0.0411	0.0551	0.047*
C9	0.22188 (10)	0.1272 (2)	0.0818 (2)	0.0387 (6)
H9	0.2555	0.1021	0.1112	0.046*
C10	0.20966 (9)	0.2519 (2)	0.0717 (2)	0.0318 (5)
H10	0.2358	0.3089	0.0959	0.038*
C11	0.12458 (9)	0.20824 (19)	−0.00578 (19)	0.0264 (5)
C12	0.07411 (9)	0.2538 (2)	−0.0512 (2)	0.0273 (5)
C13	0.22189 (9)	0.6555 (2)	0.1014 (2)	0.0307 (5)
C14	0.27783 (9)	0.6820 (2)	0.1500 (2)	0.0278 (5)
C15	0.29471 (9)	0.8025 (2)	0.1688 (2)	0.0292 (5)
H15	0.2712	0.8659	0.1506	0.035*
C16	0.34575 (9)	0.8307 (2)	0.21413 (19)	0.0263 (5)
C17	0.38001 (9)	0.7333 (2)	0.2413 (2)	0.0290 (5)
C18	0.36390 (10)	0.6124 (2)	0.2243 (2)	0.0357 (6)
H18	0.3873	0.5487	0.2434	0.043*
C19	0.31272 (10)	0.5869 (2)	0.1787 (2)	0.0338 (6)
H19	0.3016	0.5058	0.1673	0.041*
C20	0.36180 (8)	0.9634 (2)	0.23859 (19)	0.0257 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02895 (18)	0.01843 (16)	0.02924 (18)	−0.00038 (12)	0.01096 (14)	−0.00020 (12)
Br1	0.02835 (15)	0.04463 (17)	0.04666 (18)	0.00215 (10)	0.01070 (12)	0.00103 (12)
O1	0.0319 (9)	0.0238 (8)	0.0484 (11)	−0.0063 (7)	0.0149 (8)	−0.0065 (7)
O2	0.0349 (10)	0.0260 (9)	0.0640 (13)	−0.0032 (7)	0.0195 (10)	−0.0045 (8)
O3	0.0545 (11)	0.0278 (9)	0.0283 (9)	−0.0083 (8)	0.0199 (8)	−0.0002 (7)
O4	0.0510 (11)	0.0306 (9)	0.0286 (9)	−0.0098 (8)	0.0195 (8)	−0.0059 (7)
O5	0.0419 (10)	0.0272 (9)	0.0360 (10)	0.0035 (7)	0.0100 (8)	0.0063 (7)
O6	0.103 (2)	0.0435 (13)	0.0814 (18)	−0.0055 (12)	0.0555 (17)	−0.0069 (12)
N1	0.0287 (10)	0.0267 (10)	0.0306 (11)	0.0023 (8)	0.0118 (9)	0.0010 (8)
N2	0.0278 (10)	0.0233 (9)	0.0259 (10)	−0.0002 (8)	0.0116 (8)	−0.0010 (8)
C1	0.0337 (14)	0.0356 (14)	0.0444 (15)	0.0089 (11)	0.0116 (12)	0.0039 (12)
C2	0.0295 (14)	0.0554 (18)	0.0515 (17)	0.0076 (12)	0.0116 (13)	−0.0002 (14)
C3	0.0304 (14)	0.0515 (17)	0.0489 (17)	−0.0091 (12)	0.0139 (13)	−0.0057 (13)
C4	0.0323 (13)	0.0357 (13)	0.0383 (14)	−0.0062 (11)	0.0152 (12)	−0.0040 (11)
C5	0.0492 (18)	0.0319 (14)	0.0625 (19)	−0.0182 (12)	0.0256 (15)	−0.0120 (13)
C6	0.0562 (19)	0.0204 (12)	0.0629 (19)	−0.0041 (12)	0.0278 (16)	−0.0023 (12)
C7	0.0405 (14)	0.0239 (12)	0.0332 (13)	−0.0012 (10)	0.0182 (11)	−0.0011 (10)
C8	0.0509 (16)	0.0222 (12)	0.0451 (15)	0.0106 (11)	0.0193 (13)	0.0034 (11)
C9	0.0355 (14)	0.0349 (14)	0.0442 (15)	0.0113 (11)	0.0144 (12)	0.0035 (12)
C10	0.0289 (13)	0.0322 (13)	0.0328 (13)	0.0014 (10)	0.0108 (11)	−0.0020 (10)
C11	0.0328 (12)	0.0213 (11)	0.0263 (12)	−0.0002 (9)	0.0129 (10)	0.0001 (9)
C12	0.0298 (13)	0.0270 (12)	0.0261 (12)	−0.0005 (9)	0.0123 (10)	−0.0005 (9)
C13	0.0343 (13)	0.0273 (12)	0.0317 (13)	−0.0039 (10)	0.0144 (11)	−0.0019 (10)
C14	0.0325 (13)	0.0247 (11)	0.0272 (12)	−0.0048 (9)	0.0129 (10)	−0.0013 (9)
C15	0.0317 (13)	0.0254 (12)	0.0300 (13)	−0.0006 (9)	0.0119 (10)	−0.0002 (9)
C16	0.0317 (12)	0.0247 (11)	0.0235 (11)	−0.0026 (9)	0.0123 (10)	−0.0006 (9)
C17	0.0268 (12)	0.0319 (12)	0.0277 (12)	−0.0001 (9)	0.0104 (10)	−0.0011 (10)
C18	0.0400 (14)	0.0269 (12)	0.0401 (15)	0.0052 (11)	0.0161 (12)	0.0004 (11)
C19	0.0412 (14)	0.0223 (12)	0.0394 (14)	−0.0038 (10)	0.0177 (12)	−0.0031 (10)
C20	0.0206 (11)	0.0259 (11)	0.0294 (13)	−0.0002 (9)	0.0088 (10)	−0.0003 (9)

Geometric parameters (Å, º)

Co1—O1	2.0347 (16)	C3—H3	0.9300
Co1—N2	2.1122 (18)	C4—C12	1.409 (3)
Co1—N1	2.1223 (19)	C4—C5	1.432 (4)
Co1—O3^i	2.1382 (16)	C5—C6	1.335 (4)
Co1—O4^ii	2.1489 (16)	C5—H5	0.9300
Co1—O5	2.1565 (16)	C6—C7	1.430 (4)
Br1—C17	1.898 (2)	C6—H6	0.9300
O1—C13	1.262 (3)	C7—C8	1.390 (4)
O2—C13	1.254 (3)	C7—C11	1.409 (3)
O3—C20	1.250 (3)	C8—C9	1.366 (4)
O3—Co1^i	2.1382 (16)	C8—H8	0.9300
O4—C20	1.246 (3)	C9—C10	1.395 (3)
O4—Co1^iii	2.1489 (16)	C9—H9	0.9300
O5—H5A	0.8499	C10—H10	0.9300
O5—H5B	0.8496	C11—C12	1.424 (3)
O6—H6A	0.8499	C13—C14	1.507 (3)
O6—H6B	0.8499	C14—C15	1.386 (3)
N1—C1	1.324 (3)	C14—C19	1.386 (3)
N1—C12	1.364 (3)	C15—C16	1.384 (3)
N2—C10	1.317 (3)	C15—H15	0.9300
N2—C11	1.364 (3)	C16—C17	1.395 (3)
C1—C2	1.403 (4)	C16—C20	1.510 (3)
C1—H1	0.9300	C17—C18	1.384 (3)
C2—C3	1.354 (4)	C18—C19	1.382 (4)
C2—H2	0.9300	C18—H18	0.9300
C3—C4	1.404 (4)	C19—H19	0.9300
O1—Co1—N2	93.08 (7)	C5—C6—H6	119.0
O1—Co1—N1	171.55 (7)	C7—C6—H6	119.0
N2—Co1—N1	78.49 (7)	C8—C7—C11	117.2 (2)
O1—Co1—O3^i	92.87 (7)	C8—C7—C6	124.7 (2)
N2—Co1—O3^i	88.99 (7)	C11—C7—C6	118.1 (2)
N1—Co1—O3^i	87.59 (7)	C9—C8—C7	120.1 (2)
O1—Co1—O4^ii	90.76 (7)	C9—C8—H8	120.0
N2—Co1—O4^ii	98.82 (7)	C7—C8—H8	120.0
N1—Co1—O4^ii	90.00 (7)	C8—C9—C10	119.1 (2)
O3^i—Co1—O4^ii	171.21 (7)	C8—C9—H9	120.5
O1—Co1—O5	94.02 (7)	C10—C9—H9	120.5
N2—Co1—O5	172.41 (7)	N2—C10—C9	123.0 (2)
N1—Co1—O5	94.38 (7)	N2—C10—H10	118.5
O3^i—Co1—O5	93.33 (6)	C9—C10—H10	118.5
O4^ii—Co1—O5	78.41 (6)	N2—C11—C7	122.5 (2)
C13—O1—Co1	127.82 (16)	N2—C11—C12	117.34 (19)
C20—O3—Co1^i	142.87 (15)	C7—C11—C12	120.2 (2)
C20—O4—Co1^iii	148.16 (15)	N1—C12—C4	122.5 (2)
Co1—O5—H5A	94.9	N1—C12—C11	117.4 (2)
Co1—O5—H5B	111.5	C4—C12—C11	120.1 (2)
H5A—O5—H5B	106.0	O2—C13—O1	125.1 (2)
H6A—O6—H6B	108.5	O2—C13—C14	118.0 (2)
C1—N1—C12	118.1 (2)	O1—C13—C14	116.9 (2)
C1—N1—Co1	128.76 (17)	C15—C14—C19	119.5 (2)
C12—N1—Co1	113.19 (15)	C15—C14—C13	119.8 (2)
C10—N2—C11	118.1 (2)	C19—C14—C13	120.8 (2)
C10—N2—Co1	128.36 (16)	C16—C15—C14	121.6 (2)
C11—N2—Co1	113.55 (15)	C16—C15—H15	119.2
N1—C1—C2	123.0 (2)	C14—C15—H15	119.2
N1—C1—H1	118.5	C15—C16—C17	117.7 (2)
C2—C1—H1	118.5	C15—C16—C20	119.0 (2)
C3—C2—C1	119.2 (3)	C17—C16—C20	123.1 (2)
C3—C2—H2	120.4	C18—C17—C16	121.5 (2)
C1—C2—H2	120.4	C18—C17—Br1	118.33 (18)
C2—C3—C4	120.1 (2)	C16—C17—Br1	120.13 (17)
C2—C3—H3	119.9	C19—C18—C17	119.5 (2)
C4—C3—H3	119.9	C19—C18—H18	120.3
C3—C4—C12	117.1 (2)	C17—C18—H18	120.3
C3—C4—C5	124.6 (2)	C18—C19—C14	120.2 (2)
C12—C4—C5	118.2 (2)	C18—C19—H19	119.9
C6—C5—C4	121.5 (2)	C14—C19—H19	119.9
C6—C5—H5	119.2	O4—C20—O3	122.9 (2)
C4—C5—H5	119.2	O4—C20—C16	117.23 (19)
C5—C6—C7	121.9 (2)	O3—C20—C16	119.9 (2)
N2—Co1—O1—C13	−168.3 (2)	Co1—N2—C11—C12	−0.6 (3)
N1—Co1—O1—C13	−164.6 (4)	C8—C7—C11—N2	−0.9 (3)
O3^i—Co1—O1—C13	102.6 (2)	C6—C7—C11—N2	178.4 (2)
O4^ii—Co1—O1—C13	−69.4 (2)	C8—C7—C11—C12	180.0 (2)
O5—Co1—O1—C13	9.0 (2)	C6—C7—C11—C12	−0.7 (3)
O1—Co1—N1—C1	175.7 (4)	C1—N1—C12—C4	0.2 (3)
N2—Co1—N1—C1	179.5 (2)	Co1—N1—C12—C4	179.51 (18)
O3^i—Co1—N1—C1	−91.1 (2)	C1—N1—C12—C11	−179.9 (2)
O4^ii—Co1—N1—C1	80.5 (2)	Co1—N1—C12—C11	−0.6 (3)
O5—Co1—N1—C1	2.1 (2)	C3—C4—C12—N1	−0.9 (4)
O1—Co1—N1—C12	−3.6 (6)	C5—C4—C12—N1	−179.7 (2)
N2—Co1—N1—C12	0.25 (16)	C3—C4—C12—C11	179.3 (2)
O3^i—Co1—N1—C12	89.70 (16)	C5—C4—C12—C11	0.5 (4)
O4^ii—Co1—N1—C12	−98.76 (16)	N2—C11—C12—N1	0.8 (3)
O5—Co1—N1—C12	−177.14 (16)	C7—C11—C12—N1	180.0 (2)
O1—Co1—N2—C10	−1.0 (2)	N2—C11—C12—C4	−179.3 (2)
N1—Co1—N2—C10	179.5 (2)	C7—C11—C12—C4	−0.2 (3)
O3^i—Co1—N2—C10	91.8 (2)	Co1—O1—C13—O2	−0.7 (4)
O4^ii—Co1—N2—C10	−92.3 (2)	Co1—O1—C13—C14	179.56 (14)
O5—Co1—N2—C10	−160.3 (5)	O2—C13—C14—C15	−8.3 (3)
O1—Co1—N2—C11	179.61 (15)	O1—C13—C14—C15	171.4 (2)
N1—Co1—N2—C11	0.17 (15)	O2—C13—C14—C19	170.1 (2)
O3^i—Co1—N2—C11	−87.57 (15)	O1—C13—C14—C19	−10.2 (3)
O4^ii—Co1—N2—C11	88.37 (16)	C19—C14—C15—C16	1.1 (4)
O5—Co1—N2—C11	20.3 (6)	C13—C14—C15—C16	179.5 (2)
C12—N1—C1—C2	0.5 (4)	C14—C15—C16—C17	−0.5 (3)
Co1—N1—C1—C2	−178.7 (2)	C14—C15—C16—C20	−176.7 (2)
N1—C1—C2—C3	−0.5 (4)	C15—C16—C17—C18	−0.3 (4)
C1—C2—C3—C4	−0.2 (4)	C20—C16—C17—C18	175.8 (2)
C2—C3—C4—C12	0.9 (4)	C15—C16—C17—Br1	179.28 (17)
C2—C3—C4—C5	179.6 (3)	C20—C16—C17—Br1	−4.6 (3)
C3—C4—C5—C6	−178.6 (3)	C16—C17—C18—C19	0.4 (4)
C12—C4—C5—C6	0.1 (4)	Br1—C17—C18—C19	−179.16 (18)
C4—C5—C6—C7	−1.0 (5)	C17—C18—C19—C14	0.2 (4)
C5—C6—C7—C8	−179.4 (3)	C15—C14—C19—C18	−0.9 (4)
C5—C6—C7—C11	1.2 (4)	C13—C14—C19—C18	−179.3 (2)
C11—C7—C8—C9	0.1 (4)	Co1^iii—O4—C20—O3	165.0 (2)
C6—C7—C8—C9	−179.2 (3)	Co1^iii—O4—C20—C16	−12.6 (4)
C7—C8—C9—C10	0.7 (4)	Co1^i—O3—C20—O4	173.37 (18)
C11—N2—C10—C9	0.0 (4)	Co1^i—O3—C20—C16	−9.1 (4)
Co1—N2—C10—C9	−179.31 (18)	C15—C16—C20—O4	91.0 (3)
C8—C9—C10—N2	−0.8 (4)	C17—C16—C20—O4	−85.1 (3)
C10—N2—C11—C7	0.9 (3)	C15—C16—C20—O3	−86.7 (3)
Co1—N2—C11—C7	−179.71 (17)	C17—C16—C20—O3	97.3 (3)
C10—N2—C11—C12	180.0 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H6B···O3^ii	0.85	2.20	3.045 (3)	174
O6—H6A···O2	0.85	2.12	2.963 (3)	171
O5—H5B···Br1^i	0.85	2.60	3.4486 (17)	180
O5—H5A···O2	0.85	1.78	2.613 (2)	166

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