Syntheses, structures and magnetic properties of two Co^II/Ni^II isostructural coordination polymers based on an asymmetric semirigid tri­carboxyl­ate ligand

Two new isostructural com­plexes, namely, poly[aqua­[μ₃-2-(4-carb­oxy­phen­oxy)terephthalato-κ³O¹:O⁴:O^4′](1,10-phenanthroline-κ²N,N′)cobalt(II)], [Co(C₁₅H₈O₇)(C₁₂H₈N₂)(H₂O)]_n or [Co(μ₃-Hcpota)(phen)(H₂O)]_n, I, and poly[aqua­[μ₃-2-(4-carb­oxy­phen­oxy)terephthalato-κ³O¹:O⁴:O^4′](1,10-phenanthroline-κ²N,N′)nickel(II)], [Ni(C₁₅H₈O₇)(C₁₂H₈N₂)(H₂O)]_n or [Ni(μ₃-Hcpota)(phen)(H₂O)]_n, II, have been synthesized by solvothermal reactions. Complexes I and II were fully characterized by IR spectroscopy, elemental analyses, thermogravimetric analyses, and powder and single-crystal X-ray diffraction. They both present two-dimensional structures based on [M₂(μ-COO)₂]²⁺ (M = Co^II or Ni^II) dinuclear metal units with a fes topology and a vertex symbol (4·8²). Inter­estingly, the positions of the two dimeric metal motifs and the two partially deprotonated Hcpota²⁻ ligands reproduce regular flying butterfly arrangements flipped upside down and sharing wings in the ab plane. Magnetic studies indicate anti­ferromagnetic inter­actions (J = −5.21 cm⁻¹ for I and −11.53 cm⁻¹ for II) in the dimeric units, with Co...Co and Ni...Ni distances of 4.397 (1) and 4.358 (1) Å, respectively, that are related to double syn–anti carboxyl­ate bridges.

Computing details

For both structures, data collection: APEX2 (Bruker, 2012); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXS2014 (Sheldrick 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: pubCIF (Westrip, 2010) and PLATON (Spek, 2020).

Poly[aqua[µ₃-2-(4-carboxyphenoxy)terephthalato-κ³O¹:O⁴:O^4'](1,10-phenanthroline-κ²N,N')cobalt(II)] (I)

Crystal data

[Co(C15H8O7)(C12H8N2)(H2O)]	F(000) = 1140
Mr = 557.36	Dx = 1.496 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.6652 (7) Å	Cell parameters from 7425 reflections
b = 20.9692 (15) Å	θ = 2.7–25.6°
c = 11.0438 (8) Å	µ = 0.75 mm^−1
β = 113.609 (2)°	T = 296 K
V = 2475.3 (3) Å^3	Block, purple
Z = 4	0.15 × 0.15 × 0.12 mm

Data collection

Bruker APEXII CCD diffractometer	2958 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.120
φ and ω scans	θmax = 27.2°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2012)	h = −14→14
Tmin = 0.684, Tmax = 0.746	k = −26→26
31107 measured reflections	l = −14→14
5470 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.072	H-atom parameters constrained
wR(F^2) = 0.180	w = 1/[σ^2(Fo^2) + (0.080P)^2 + 2.P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
5470 reflections	Δρmax = 0.99 e Å^−3
343 parameters	Δρmin = −0.46 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq
Co1	0.58474 (5)	−0.04305 (3)	0.87391 (6)	0.0225 (2)
O1	0.6332 (3)	0.04886 (14)	0.9584 (3)	0.0285 (8)
O2	0.4570 (3)	0.07970 (14)	0.9763 (3)	0.0283 (8)
O3	0.6761 (3)	0.37019 (15)	0.7748 (4)	0.0433 (10)
O4	0.4735 (3)	0.37383 (14)	0.7350 (3)	0.0327 (8)
O5	−0.0999 (4)	0.3229 (2)	0.8167 (6)	0.0809 (16)
H5A	−0.1691	0.3298	0.8166	0.121*
O6	−0.0355 (5)	0.3738 (4)	1.0053 (8)	0.159 (3)
O7	0.4808 (3)	0.31854 (14)	0.9703 (3)	0.0308 (8)
O8	0.3967 (3)	−0.00741 (15)	0.7687 (3)	0.0341 (8)
H8A	0.3953	0.0134	0.8310	0.051*
H8B	0.3472	−0.0373	0.7466	0.051*
N1	0.7697 (3)	−0.07968 (19)	0.9653 (4)	0.0335 (10)
N2	0.6651 (4)	−0.01056 (19)	0.7450 (4)	0.0308 (10)
C1	0.5548 (4)	0.0901 (2)	0.9568 (4)	0.0244 (11)
C2	0.5714 (4)	0.1575 (2)	0.9201 (4)	0.0202 (10)
C3	0.5143 (4)	0.2069 (2)	0.9576 (4)	0.0235 (11)
H3	0.4700	0.1988	1.0097	0.028*
C4	0.5231 (4)	0.2683 (2)	0.9177 (5)	0.0238 (11)
C5	0.6387 (4)	0.1708 (2)	0.8436 (5)	0.0272 (11)
H5	0.6801	0.1381	0.8208	0.033*
C6	0.6440 (4)	0.2322 (2)	0.8015 (5)	0.0260 (11)
H6	0.6883	0.2406	0.7496	0.031*
C7	0.5839 (4)	0.2817 (2)	0.8359 (5)	0.0234 (11)
C8	0.5794 (4)	0.3472 (2)	0.7789 (5)	0.0262 (11)
C9	0.3566 (4)	0.3200 (2)	0.9518 (5)	0.0317 (12)
C10	0.2614 (5)	0.2978 (3)	0.8402 (6)	0.0454 (15)
H10	0.2771	0.2787	0.7725	0.054*
C11	0.1387 (5)	0.3052 (3)	0.8320 (7)	0.0550 (17)
H11	0.0717	0.2905	0.7579	0.066*
C12	0.1166 (6)	0.3340 (3)	0.9321 (7)	0.0583 (18)
C13	0.3331 (6)	0.3483 (3)	1.0517 (7)	0.0639 (19)
H13	0.3993	0.3628	1.1269	0.077*
C14	0.2125 (7)	0.3552 (4)	1.0410 (8)	0.085 (2)
H14	0.1969	0.3744	1.1087	0.102*
C15	−0.0159 (8)	0.3447 (4)	0.9226 (9)	0.082 (2)
C16	0.8179 (5)	−0.1160 (3)	1.0714 (6)	0.0517 (16)
H16	0.7671	−0.1276	1.1147	0.062*
C17	0.9412 (6)	−0.1379 (3)	1.1219 (8)	0.079 (2)
H17	0.9722	−0.1630	1.1976	0.094*
C18	1.0151 (6)	−0.1214 (4)	1.0572 (9)	0.081 (3)
H18	1.0972	−0.1359	1.0884	0.097*
C19	0.9678 (5)	−0.0826 (3)	0.9434 (7)	0.0540 (17)
C20	0.8437 (4)	−0.0637 (2)	0.9009 (6)	0.0348 (13)
C21	0.7881 (5)	−0.0261 (2)	0.7845 (5)	0.0361 (13)
C22	0.8600 (6)	−0.0062 (3)	0.7166 (7)	0.0603 (19)
C23	0.9875 (7)	−0.0248 (4)	0.7637 (9)	0.081 (3)
H23	1.0355	−0.0116	0.7183	0.097*
C24	1.0401 (6)	−0.0609 (4)	0.8720 (10)	0.082 (3)
H24	1.1241	−0.0721	0.9014	0.099*
C25	0.8005 (9)	0.0319 (4)	0.6050 (9)	0.082 (3)
H25	0.8445	0.0462	0.5562	0.098*
C26	0.6786 (8)	0.0480 (3)	0.5680 (7)	0.073 (2)
H26	0.6389	0.0738	0.4945	0.088*
C27	0.6137 (6)	0.0258 (3)	0.6402 (6)	0.0468 (15)
H27	0.5300	0.0372	0.6135	0.056*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0221 (3)	0.0168 (3)	0.0305 (4)	−0.0015 (3)	0.0125 (3)	−0.0023 (3)
O1	0.0278 (17)	0.0160 (17)	0.040 (2)	0.0014 (14)	0.0123 (16)	−0.0009 (15)
O2	0.0341 (18)	0.0167 (17)	0.041 (2)	−0.0038 (14)	0.0217 (16)	0.0013 (15)
O3	0.0249 (18)	0.030 (2)	0.081 (3)	0.0031 (15)	0.0275 (19)	0.0215 (19)
O4	0.0262 (18)	0.0272 (19)	0.045 (2)	0.0074 (15)	0.0151 (16)	0.0162 (17)
O5	0.042 (3)	0.079 (4)	0.116 (5)	0.002 (2)	0.025 (3)	0.027 (3)
O6	0.075 (4)	0.259 (9)	0.162 (7)	0.035 (5)	0.068 (4)	−0.066 (6)
O7	0.0319 (18)	0.0205 (17)	0.048 (2)	0.0038 (14)	0.0240 (17)	0.0005 (16)
O8	0.0323 (18)	0.0279 (19)	0.037 (2)	−0.0016 (15)	0.0081 (16)	−0.0111 (16)
N1	0.029 (2)	0.026 (2)	0.043 (3)	−0.0015 (19)	0.012 (2)	−0.001 (2)
N2	0.037 (2)	0.026 (2)	0.034 (3)	−0.0073 (19)	0.019 (2)	−0.005 (2)
C1	0.031 (3)	0.019 (3)	0.024 (3)	−0.005 (2)	0.011 (2)	−0.001 (2)
C2	0.019 (2)	0.016 (2)	0.024 (3)	−0.0003 (19)	0.007 (2)	0.001 (2)
C3	0.027 (2)	0.021 (3)	0.029 (3)	−0.002 (2)	0.017 (2)	0.000 (2)
C4	0.022 (2)	0.017 (2)	0.034 (3)	0.005 (2)	0.013 (2)	0.001 (2)
C5	0.022 (2)	0.022 (3)	0.041 (3)	0.006 (2)	0.017 (2)	0.002 (2)
C6	0.023 (2)	0.027 (3)	0.032 (3)	0.000 (2)	0.015 (2)	0.005 (2)
C7	0.020 (2)	0.020 (2)	0.031 (3)	0.0014 (19)	0.011 (2)	0.006 (2)
C8	0.027 (3)	0.021 (3)	0.032 (3)	0.003 (2)	0.013 (2)	0.004 (2)
C9	0.036 (3)	0.022 (3)	0.046 (3)	0.011 (2)	0.026 (3)	0.011 (3)
C10	0.036 (3)	0.046 (4)	0.055 (4)	0.006 (3)	0.018 (3)	0.001 (3)
C11	0.042 (3)	0.043 (4)	0.069 (5)	0.005 (3)	0.012 (3)	0.009 (3)
C12	0.044 (4)	0.063 (4)	0.081 (5)	0.021 (3)	0.038 (4)	0.007 (4)
C13	0.051 (4)	0.080 (5)	0.074 (5)	0.011 (3)	0.039 (4)	−0.015 (4)
C14	0.058 (5)	0.126 (7)	0.083 (6)	0.018 (5)	0.041 (4)	−0.013 (5)
C15	0.078 (6)	0.092 (6)	0.088 (7)	0.023 (5)	0.047 (5)	0.009 (5)
C16	0.040 (3)	0.043 (4)	0.061 (4)	0.006 (3)	0.008 (3)	0.009 (3)
C17	0.052 (4)	0.057 (5)	0.094 (6)	0.013 (4)	−0.006 (4)	0.017 (4)
C18	0.027 (4)	0.074 (5)	0.121 (7)	0.008 (3)	0.008 (4)	−0.026 (5)
C19	0.029 (3)	0.051 (4)	0.074 (5)	−0.001 (3)	0.012 (3)	−0.030 (4)
C20	0.025 (3)	0.034 (3)	0.046 (4)	−0.006 (2)	0.015 (3)	−0.016 (3)
C21	0.037 (3)	0.035 (3)	0.045 (4)	−0.019 (2)	0.026 (3)	−0.019 (3)
C22	0.068 (5)	0.061 (4)	0.075 (5)	−0.033 (4)	0.053 (4)	−0.031 (4)
C23	0.068 (5)	0.103 (7)	0.104 (7)	−0.039 (5)	0.068 (5)	−0.049 (5)
C24	0.032 (4)	0.094 (6)	0.136 (8)	−0.019 (4)	0.050 (5)	−0.059 (6)
C25	0.121 (7)	0.080 (6)	0.087 (6)	−0.047 (5)	0.086 (6)	−0.022 (5)
C26	0.122 (7)	0.058 (5)	0.056 (5)	−0.015 (5)	0.053 (5)	0.009 (4)
C27	0.065 (4)	0.041 (3)	0.040 (4)	−0.001 (3)	0.027 (3)	0.001 (3)

Geometric parameters (Å, º)

Co1—O2^i	2.052 (3)	C7—C8	1.502 (6)
Co1—O4^ii	2.072 (3)	C9—C10	1.368 (7)
Co1—N2	2.106 (4)	C9—C13	1.373 (7)
Co1—O1	2.117 (3)	C10—C11	1.406 (7)
Co1—N1	2.126 (4)	C10—H10	0.9300
Co1—O8	2.163 (3)	C11—C12	1.371 (9)
O1—C1	1.254 (5)	C11—H11	0.9300
O2—C1	1.263 (5)	C12—C14	1.347 (9)
O2—Co1^i	2.052 (3)	C12—C15	1.524 (9)
O3—C8	1.245 (5)	C13—C14	1.372 (8)
O4—C8	1.263 (5)	C13—H13	0.9300
O4—Co1^iii	2.072 (3)	C14—H14	0.9300
O5—C15	1.272 (9)	C16—C17	1.395 (8)
O5—H5A	0.8200	C16—H16	0.9300
O6—C15	1.194 (9)	C17—C18	1.367 (10)
O7—C9	1.380 (5)	C17—H17	0.9300
O7—C4	1.386 (5)	C18—C19	1.410 (10)
O8—H8A	0.8200	C18—H18	0.9300
O8—H8B	0.8199	C19—C20	1.388 (7)
N1—C16	1.320 (7)	C19—C24	1.440 (10)
N1—C20	1.363 (6)	C20—C21	1.423 (8)
N2—C27	1.314 (7)	C21—C22	1.394 (8)
N2—C21	1.362 (6)	C22—C25	1.398 (10)
C1—C2	1.504 (6)	C22—C23	1.420 (10)
C2—C3	1.383 (6)	C23—C24	1.340 (11)
C2—C5	1.392 (6)	C23—H23	0.9300
C3—C4	1.377 (6)	C24—H24	0.9300
C3—H3	0.9300	C25—C26	1.356 (10)
C4—C7	1.382 (6)	C25—H25	0.9300
C5—C6	1.379 (6)	C26—C27	1.382 (8)
C5—H5	0.9300	C26—H26	0.9300
C6—C7	1.388 (6)	C27—H27	0.9300
C6—H6	0.9300
O2^i—Co1—O4^ii	91.40 (13)	C13—C9—O7	115.2 (5)
O2^i—Co1—N2	168.36 (14)	C9—C10—C11	117.3 (5)
O4^ii—Co1—N2	90.62 (14)	C9—C10—H10	121.4
O2^i—Co1—O1	95.35 (13)	C11—C10—H10	121.4
O4^ii—Co1—O1	171.66 (13)	C12—C11—C10	120.8 (6)
N2—Co1—O1	83.75 (14)	C12—C11—H11	119.6
O2^i—Co1—N1	90.28 (14)	C10—C11—H11	119.6
O4^ii—Co1—N1	90.34 (14)	C14—C12—C11	120.5 (6)
N2—Co1—N1	78.24 (16)	C14—C12—C15	118.0 (7)
O1—Co1—N1	94.51 (14)	C11—C12—C15	121.4 (7)
O2^i—Co1—O8	92.61 (12)	C14—C13—C9	120.3 (7)
O4^ii—Co1—O8	87.30 (12)	C14—C13—H13	119.9
N2—Co1—O8	98.94 (14)	C9—C13—H13	119.9
O1—Co1—O8	87.51 (12)	C12—C14—C13	119.9 (7)
N1—Co1—O8	176.31 (15)	C12—C14—H14	120.1
C1—O1—Co1	123.9 (3)	C13—C14—H14	120.1
C1—O2—Co1^i	136.5 (3)	O6—C15—O5	125.0 (8)
C8—O4—Co1^iii	129.7 (3)	O6—C15—C12	121.5 (9)
C15—O5—H5A	109.5	O5—C15—C12	113.4 (7)
C9—O7—C4	118.9 (4)	N1—C16—C17	123.2 (6)
Co1—O8—H8A	95.1	N1—C16—H16	118.4
Co1—O8—H8B	109.7	C17—C16—H16	118.4
H8A—O8—H8B	114.1	C18—C17—C16	118.3 (7)
C16—N1—C20	118.2 (5)	C18—C17—H17	120.9
C16—N1—Co1	128.3 (4)	C16—C17—H17	120.9
C20—N1—Co1	113.4 (3)	C17—C18—C19	120.5 (6)
C27—N2—C21	118.2 (5)	C17—C18—H18	119.7
C27—N2—Co1	127.9 (4)	C19—C18—H18	119.7
C21—N2—Co1	113.8 (3)	C20—C19—C18	116.7 (6)
O1—C1—O2	125.6 (4)	C20—C19—C24	119.0 (7)
O1—C1—C2	118.7 (4)	C18—C19—C24	124.3 (6)
O2—C1—C2	115.5 (4)	N1—C20—C19	123.0 (6)
C3—C2—C5	119.3 (4)	N1—C20—C21	116.9 (4)
C3—C2—C1	119.6 (4)	C19—C20—C21	120.0 (5)
C5—C2—C1	121.0 (4)	N2—C21—C22	122.6 (6)
C4—C3—C2	119.8 (4)	N2—C21—C20	117.6 (4)
C4—C3—H3	120.1	C22—C21—C20	119.8 (5)
C2—C3—H3	120.1	C21—C22—C25	116.9 (6)
C3—C4—C7	121.6 (4)	C21—C22—C23	119.2 (7)
C3—C4—O7	119.4 (4)	C25—C22—C23	123.9 (7)
C7—C4—O7	118.7 (4)	C24—C23—C22	121.4 (7)
C6—C5—C2	120.2 (4)	C24—C23—H23	119.3
C6—C5—H5	119.9	C22—C23—H23	119.3
C2—C5—H5	119.9	C23—C24—C19	120.5 (6)
C5—C6—C7	120.7 (4)	C23—C24—H24	119.7
C5—C6—H6	119.7	C19—C24—H24	119.7
C7—C6—H6	119.7	C26—C25—C22	119.9 (6)
C4—C7—C6	118.3 (4)	C26—C25—H25	120.1
C4—C7—C8	121.3 (4)	C22—C25—H25	120.1
C6—C7—C8	120.3 (4)	C25—C26—C27	119.6 (7)
O3—C8—O4	125.2 (4)	C25—C26—H26	120.2
O3—C8—C7	119.3 (4)	C27—C26—H26	120.2
O4—C8—C7	115.5 (4)	N2—C27—C26	122.8 (6)
C10—C9—C13	121.3 (5)	N2—C27—H27	118.6
C10—C9—O7	123.5 (5)	C26—C27—H27	118.6
Co1—O1—C1—O2	41.4 (6)	C14—C12—C15—O6	3.9 (12)
Co1—O1—C1—C2	−134.4 (3)	C11—C12—C15—O6	−174.5 (8)
Co1^i—O2—C1—O1	59.4 (7)	C14—C12—C15—O5	−179.8 (7)
Co1^i—O2—C1—C2	−124.8 (4)	C11—C12—C15—O5	1.8 (10)
O1—C1—C2—C3	−159.0 (4)	C20—N1—C16—C17	1.1 (8)
O2—C1—C2—C3	24.8 (6)	Co1—N1—C16—C17	179.3 (5)
O1—C1—C2—C5	24.0 (6)	N1—C16—C17—C18	−0.8 (10)
O2—C1—C2—C5	−152.2 (4)	C16—C17—C18—C19	0.8 (11)
C5—C2—C3—C4	0.8 (7)	C17—C18—C19—C20	−1.1 (10)
C1—C2—C3—C4	−176.2 (4)	C17—C18—C19—C24	177.5 (6)
C2—C3—C4—C7	2.7 (7)	C16—N1—C20—C19	−1.5 (7)
C2—C3—C4—O7	−171.1 (4)	Co1—N1—C20—C19	−179.9 (4)
C9—O7—C4—C3	−60.3 (6)	C16—N1—C20—C21	178.0 (5)
C9—O7—C4—C7	125.8 (4)	Co1—N1—C20—C21	−0.4 (5)
C3—C2—C5—C6	−2.5 (7)	C18—C19—C20—N1	1.5 (8)
C1—C2—C5—C6	174.5 (4)	C24—C19—C20—N1	−177.3 (5)
C2—C5—C6—C7	0.7 (7)	C18—C19—C20—C21	−178.0 (5)
C3—C4—C7—C6	−4.4 (7)	C24—C19—C20—C21	3.2 (8)
O7—C4—C7—C6	169.4 (4)	C27—N2—C21—C22	−1.5 (7)
C3—C4—C7—C8	172.2 (4)	Co1—N2—C21—C22	−176.5 (4)
O7—C4—C7—C8	−14.0 (6)	C27—N2—C21—C20	177.7 (4)
C5—C6—C7—C4	2.7 (7)	Co1—N2—C21—C20	2.7 (6)
C5—C6—C7—C8	−174.0 (4)	N1—C20—C21—N2	−1.5 (7)
Co1^iii—O4—C8—O3	7.2 (7)	C19—C20—C21—N2	178.0 (4)
Co1^iii—O4—C8—C7	−170.7 (3)	N1—C20—C21—C22	177.7 (5)
C4—C7—C8—O3	138.5 (5)	C19—C20—C21—C22	−2.8 (8)
C6—C7—C8—O3	−45.0 (7)	N2—C21—C22—C25	0.8 (8)
C4—C7—C8—O4	−43.4 (6)	C20—C21—C22—C25	−178.4 (5)
C6—C7—C8—O4	133.1 (5)	N2—C21—C22—C23	−179.6 (5)
C4—O7—C9—C10	−34.0 (7)	C20—C21—C22—C23	1.2 (8)
C4—O7—C9—C13	148.9 (5)	C21—C22—C23—C24	−0.1 (11)
C13—C9—C10—C11	0.0 (8)	C25—C22—C23—C24	179.4 (7)
O7—C9—C10—C11	−176.9 (5)	C22—C23—C24—C19	0.6 (12)
C9—C10—C11—C12	0.5 (9)	C20—C19—C24—C23	−2.2 (10)
C10—C11—C12—C14	−0.7 (10)	C18—C19—C24—C23	179.2 (7)
C10—C11—C12—C15	177.7 (6)	C21—C22—C25—C26	0.3 (10)
C10—C9—C13—C14	−0.3 (10)	C23—C22—C25—C26	−179.2 (7)
O7—C9—C13—C14	176.9 (6)	C22—C25—C26—C27	−0.8 (11)
C11—C12—C14—C13	0.4 (12)	C21—N2—C27—C26	0.9 (8)
C15—C12—C14—C13	−178.0 (7)	Co1—N2—C27—C26	175.2 (4)
C9—C13—C14—C12	0.1 (12)	C25—C26—C27—N2	0.2 (10)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C16—H16···O2^i	0.93	2.60	3.128 (6)	117
O8—H8B···O3^ii	0.82	1.96	2.686 (4)	147
O8—H8A···O2	0.82	2.02	2.792 (4)	156
O5—H5A···O3^iv	0.82	1.88	2.656 (5)	158

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

Poly[aqua[µ₃-2-(4-carboxyphenoxy)terephthalato-κ³O¹:O⁴:O^4'](1,10-phenanthroline-κ²N,N')nickel(II)] (II)

Crystal data

[Ni(C15H8O7)(C12H8N2)(H2O)]	F(000) = 1144
Mr = 557.14	Dx = 1.514 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.6277 (8) Å	Cell parameters from 5514 reflections
b = 20.8495 (14) Å	θ = 2.7–25.8°
c = 11.0075 (9) Å	µ = 0.85 mm^−1
β = 113.689 (2)°	T = 296 K
V = 2443.7 (3) Å^3	Block, aquamarine
Z = 4	0.20 × 0.20 × 0.15 mm

Data collection

Bruker APEXII CCD diffractometer	3548 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.089
φ and ω scans	θmax = 28.3°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2012)	h = −14→15
Tmin = 0.685, Tmax = 0.746	k = −27→26
23793 measured reflections	l = −14→14
6067 independent reflections

Refinement

Refinement on F^2	12 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.069	H-atom parameters constrained
wR(F^2) = 0.157	w = 1/[σ^2(Fo^2) + (0.060P)^2 + 3.4853P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
6067 reflections	Δρmax = 0.89 e Å^−3
352 parameters	Δρmin = −0.45 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ni1	0.08533 (5)	0.45754 (2)	0.37523 (5)	0.01871 (16)
C1	−0.0563 (4)	0.41018 (18)	0.5405 (4)	0.0199 (9)
C2	−0.0731 (4)	0.34262 (18)	0.5781 (4)	0.0205 (9)
C3	−0.0135 (4)	0.29299 (18)	0.5421 (4)	0.0226 (9)
H3	0.0315	0.3013	0.4905	0.027*
C4	−0.1398 (4)	0.32910 (19)	0.6544 (4)	0.0257 (10)
H4	−0.1823	0.3620	0.6760	0.031*
C5	−0.0212 (3)	0.23146 (17)	0.5830 (4)	0.0190 (8)
C6	−0.0822 (4)	0.21841 (18)	0.6659 (4)	0.0209 (9)
C7	−0.1444 (4)	0.26792 (18)	0.6990 (4)	0.0234 (9)
H7	−0.1890	0.2597	0.7511	0.028*
C8	0.1452 (4)	0.1799 (2)	0.5483 (5)	0.0318 (11)
C9	0.1675 (5)	0.1527 (3)	0.4461 (6)	0.0609 (17)
H9	0.1009	0.1385	0.3703	0.073*
C10	0.2412 (4)	0.2015 (2)	0.6608 (5)	0.0440 (13)
H10	0.2256	0.2201	0.7294	0.053*
C11	0.3648 (5)	0.1945 (2)	0.6692 (6)	0.0507 (14)
H11	0.4324	0.2084	0.7444	0.061*
C12	0.2881 (6)	0.1467 (4)	0.4566 (7)	0.077 (2)
H12	0.3037	0.1283	0.3877	0.093*
C13	0.3850 (5)	0.1673 (3)	0.5670 (7)	0.0555 (16)
C14	0.5198 (7)	0.1553 (3)	0.5773 (8)	0.0716 (19)
C15	0.3141 (5)	0.3849 (2)	0.5728 (5)	0.0430 (13)
H15	0.2636	0.3738	0.6170	0.052*
C16	0.4373 (5)	0.3625 (3)	0.6225 (7)	0.0656 (18)
H16	0.4685	0.3369	0.6979	0.079*
C17	0.5110 (5)	0.3790 (3)	0.5576 (7)	0.070 (2)
H17	0.5934	0.3644	0.5889	0.084*
C18	0.4643 (4)	0.4177 (3)	0.4448 (6)	0.0464 (14)
C19	0.3395 (4)	0.4366 (2)	0.4016 (5)	0.0324 (11)
C20	0.5348 (6)	0.4398 (3)	0.3713 (8)	0.073 (2)
H20	0.6192	0.4289	0.4007	0.087*
C21	0.4829 (6)	0.4753 (4)	0.2629 (8)	0.072 (2)
H21	0.5311	0.4877	0.2171	0.087*
C22	0.2830 (4)	0.4747 (2)	0.2844 (5)	0.0325 (11)
C23	0.3544 (5)	0.4948 (3)	0.2148 (6)	0.0486 (14)
C24	0.2949 (7)	0.5329 (3)	0.1031 (7)	0.0681 (19)
H24	0.3385	0.5470	0.0535	0.082*
C25	0.1725 (7)	0.5493 (3)	0.0674 (6)	0.0639 (18)
H25	0.1322	0.5752	−0.0064	0.077*
C26	0.1077 (5)	0.5273 (2)	0.1409 (5)	0.0406 (12)
H26	0.0239	0.5390	0.1147	0.049*
C27	−0.0750 (4)	0.15270 (19)	0.7252 (4)	0.0226 (9)
N1	0.2658 (3)	0.42114 (16)	0.4663 (4)	0.0278 (8)
N2	0.1600 (3)	0.49065 (16)	0.2466 (3)	0.0277 (8)
O1	−0.1361 (2)	0.45146 (12)	0.5360 (3)	0.0241 (6)
O2	0.0436 (3)	0.42059 (12)	0.5242 (3)	0.0243 (6)
O3	−0.1738 (3)	0.12863 (14)	0.7263 (3)	0.0381 (8)
O4	0.0307 (2)	0.12674 (12)	0.7712 (3)	0.0270 (7)
O5	0.0214 (3)	0.18077 (13)	0.5319 (3)	0.0283 (7)
O6	0.6032 (4)	0.1765 (2)	0.6833 (5)	0.0745 (13)
H6	0.6616	0.1509	0.7113	0.112*
O8	−0.0965 (2)	0.49257 (13)	0.2708 (3)	0.0280 (7)
H8A	−0.1457	0.4625	0.2444	0.042*
H8B	−0.1113	0.5083	0.3321	0.042*
O7A	0.5374 (11)	0.1436 (6)	0.4753 (13)	0.087 (4)	0.5
O7B	0.5349 (11)	0.1113 (6)	0.5060 (13)	0.088 (4)	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0197 (3)	0.0143 (2)	0.0243 (3)	−0.0014 (2)	0.0110 (2)	−0.0015 (2)
C1	0.024 (2)	0.017 (2)	0.018 (2)	−0.0026 (18)	0.0070 (17)	−0.0014 (16)
C2	0.022 (2)	0.016 (2)	0.022 (2)	0.0008 (17)	0.0073 (18)	0.0018 (17)
C3	0.025 (2)	0.019 (2)	0.029 (2)	−0.0030 (17)	0.0158 (19)	0.0009 (18)
C4	0.025 (2)	0.019 (2)	0.039 (3)	0.0039 (18)	0.018 (2)	−0.0019 (19)
C5	0.019 (2)	0.0152 (19)	0.024 (2)	0.0023 (16)	0.0095 (17)	−0.0008 (17)
C6	0.020 (2)	0.020 (2)	0.023 (2)	−0.0004 (17)	0.0088 (18)	0.0047 (17)
C7	0.025 (2)	0.021 (2)	0.032 (2)	0.0022 (18)	0.0190 (19)	0.0050 (18)
C8	0.032 (3)	0.022 (2)	0.050 (3)	0.010 (2)	0.026 (2)	0.009 (2)
C9	0.044 (3)	0.082 (4)	0.069 (4)	0.012 (3)	0.035 (3)	−0.009 (3)
C10	0.035 (3)	0.042 (3)	0.055 (4)	0.007 (2)	0.019 (3)	0.002 (3)
C11	0.040 (3)	0.043 (3)	0.063 (4)	0.002 (3)	0.014 (3)	0.008 (3)
C12	0.056 (4)	0.112 (6)	0.074 (5)	0.016 (4)	0.036 (4)	−0.016 (4)
C13	0.044 (3)	0.061 (4)	0.076 (4)	0.020 (3)	0.040 (3)	0.008 (3)
C14	0.077 (5)	0.076 (5)	0.072 (5)	0.012 (4)	0.040 (4)	−0.002 (4)
C15	0.035 (3)	0.039 (3)	0.050 (3)	0.004 (2)	0.012 (3)	0.007 (3)
C16	0.043 (4)	0.062 (4)	0.071 (4)	0.012 (3)	0.000 (3)	0.014 (3)
C17	0.028 (3)	0.064 (4)	0.097 (5)	0.014 (3)	0.003 (3)	−0.018 (4)
C18	0.022 (3)	0.051 (3)	0.065 (4)	−0.005 (2)	0.016 (3)	−0.027 (3)
C19	0.025 (2)	0.030 (2)	0.044 (3)	−0.005 (2)	0.015 (2)	−0.018 (2)
C20	0.037 (3)	0.082 (5)	0.113 (6)	−0.018 (3)	0.045 (4)	−0.054 (5)
C21	0.055 (4)	0.092 (5)	0.097 (5)	−0.032 (4)	0.059 (4)	−0.042 (4)
C22	0.037 (3)	0.029 (2)	0.042 (3)	−0.015 (2)	0.027 (2)	−0.017 (2)
C23	0.057 (4)	0.049 (3)	0.061 (4)	−0.028 (3)	0.047 (3)	−0.025 (3)
C24	0.102 (5)	0.069 (4)	0.067 (4)	−0.034 (4)	0.069 (4)	−0.014 (4)
C25	0.104 (6)	0.055 (4)	0.047 (4)	−0.015 (4)	0.044 (4)	0.007 (3)
C26	0.058 (3)	0.035 (3)	0.030 (3)	−0.002 (2)	0.019 (2)	−0.002 (2)
C27	0.026 (2)	0.018 (2)	0.026 (2)	0.0018 (18)	0.0126 (19)	0.0048 (17)
N1	0.0223 (19)	0.0240 (19)	0.034 (2)	−0.0023 (16)	0.0084 (17)	−0.0045 (17)
N2	0.031 (2)	0.0244 (19)	0.031 (2)	−0.0041 (16)	0.0164 (17)	−0.0047 (16)
O1	0.0243 (15)	0.0139 (14)	0.0342 (17)	0.0005 (12)	0.0117 (13)	−0.0006 (12)
O2	0.0273 (16)	0.0159 (14)	0.0354 (17)	−0.0024 (12)	0.0185 (14)	0.0029 (12)
O3	0.0226 (16)	0.0257 (16)	0.070 (2)	0.0031 (13)	0.0231 (16)	0.0188 (16)
O4	0.0208 (15)	0.0218 (15)	0.0396 (18)	0.0041 (13)	0.0133 (14)	0.0142 (13)
O5	0.0313 (17)	0.0191 (15)	0.0423 (19)	0.0019 (13)	0.0227 (15)	−0.0010 (13)
O6	0.038 (2)	0.072 (3)	0.107 (4)	0.005 (2)	0.022 (2)	0.020 (3)
O8	0.0265 (16)	0.0228 (15)	0.0310 (17)	−0.0017 (13)	0.0079 (13)	−0.0069 (13)
O7A	0.081 (5)	0.102 (6)	0.095 (5)	0.011 (4)	0.052 (4)	−0.003 (4)
O7B	0.078 (5)	0.098 (6)	0.100 (6)	0.018 (4)	0.049 (4)	−0.010 (4)

Geometric parameters (Å, º)

Ni1—O2	2.039 (3)	C14—O7B	1.266 (13)
Ni1—O4^i	2.054 (3)	C15—N1	1.316 (6)
Ni1—N2	2.055 (3)	C15—C16	1.394 (7)
Ni1—N1	2.072 (3)	C15—H15	0.9300
Ni1—O8	2.091 (3)	C16—C17	1.361 (9)
Ni1—O1^ii	2.107 (3)	C16—H16	0.9300
C1—O1	1.252 (5)	C17—C18	1.395 (8)
C1—O2	1.263 (4)	C17—H17	0.9300
C1—C2	1.503 (5)	C18—C19	1.391 (6)
C2—C4	1.383 (6)	C18—C20	1.439 (8)
C2—C3	1.389 (5)	C19—N1	1.355 (6)
C3—C5	1.375 (5)	C19—C22	1.430 (7)
C3—H3	0.9300	C20—C21	1.325 (9)
C4—C7	1.376 (5)	C20—H20	0.9300
C4—H4	0.9300	C21—C23	1.430 (9)
C5—O5	1.380 (4)	C21—H21	0.9300
C5—C6	1.390 (5)	C22—N2	1.360 (6)
C6—C7	1.390 (5)	C22—C23	1.401 (6)
C6—C27	1.505 (5)	C23—C24	1.392 (8)
C7—H7	0.9300	C24—C25	1.359 (9)
C8—C10	1.368 (7)	C24—H24	0.9300
C8—C9	1.374 (7)	C25—C26	1.387 (7)
C8—O5	1.376 (5)	C25—H25	0.9300
C9—C12	1.366 (8)	C26—N2	1.319 (6)
C9—H9	0.9300	C26—H26	0.9300
C10—C11	1.410 (7)	C27—O4	1.249 (5)
C10—H10	0.9300	C27—O3	1.259 (5)
C11—C13	1.361 (8)	O1—Ni1^ii	2.107 (3)
C11—H11	0.9300	O4—Ni1^iii	2.054 (3)
C12—C13	1.353 (8)	O6—H6	0.8200
C12—H12	0.9300	O8—H8A	0.8200
C13—C14	1.546 (8)	O8—H8B	0.8282
C14—O7A	1.244 (13)	O7A—O7B	0.760 (15)
C14—O6	1.260 (8)
O2—Ni1—O4^i	90.29 (11)	O6—C14—C13	113.0 (6)
O2—Ni1—N2	169.75 (13)	O7B—C14—C13	117.5 (8)
O4^i—Ni1—N2	91.42 (12)	N1—C15—C16	123.1 (5)
O2—Ni1—N1	89.71 (13)	N1—C15—H15	118.5
O4^i—Ni1—N1	89.01 (12)	C16—C15—H15	118.5
N2—Ni1—N1	80.22 (14)	C17—C16—C15	118.3 (6)
O2—Ni1—O8	93.38 (11)	C17—C16—H16	120.9
O4^i—Ni1—O8	88.53 (11)	C15—C16—H16	120.9
N2—Ni1—O8	96.76 (13)	C16—C17—C18	120.8 (5)
N1—Ni1—O8	176.05 (13)	C16—C17—H17	119.6
O2—Ni1—O1^ii	94.58 (11)	C18—C17—H17	119.6
O4^i—Ni1—O1^ii	174.43 (11)	C19—C18—C17	116.6 (5)
N2—Ni1—O1^ii	84.27 (12)	C19—C18—C20	118.0 (6)
N1—Ni1—O1^ii	93.72 (12)	C17—C18—C20	125.4 (6)
O8—Ni1—O1^ii	88.48 (10)	N1—C19—C18	123.1 (5)
O1—C1—O2	125.8 (3)	N1—C19—C22	116.6 (4)
O1—C1—C2	118.6 (3)	C18—C19—C22	120.3 (5)
O2—C1—C2	115.4 (3)	C21—C20—C18	121.9 (6)
C4—C2—C3	119.2 (4)	C21—C20—H20	119.0
C4—C2—C1	121.7 (4)	C18—C20—H20	119.0
C3—C2—C1	119.0 (4)	C20—C21—C23	121.5 (6)
C5—C3—C2	119.7 (4)	C20—C21—H21	119.2
C5—C3—H3	120.1	C23—C21—H21	119.2
C2—C3—H3	120.1	N2—C22—C23	122.7 (5)
C7—C4—C2	121.2 (4)	N2—C22—C19	117.2 (4)
C7—C4—H4	119.4	C23—C22—C19	120.0 (5)
C2—C4—H4	119.4	C24—C23—C22	117.4 (5)
C3—C5—O5	120.0 (4)	C24—C23—C21	124.3 (6)
C3—C5—C6	121.1 (4)	C22—C23—C21	118.2 (6)
O5—C5—C6	118.7 (3)	C25—C24—C23	119.3 (5)
C5—C6—C7	118.9 (4)	C25—C24—H24	120.4
C5—C6—C27	120.6 (4)	C23—C24—H24	120.4
C7—C6—C27	120.4 (4)	C24—C25—C26	120.0 (6)
C4—C7—C6	119.7 (4)	C24—C25—H25	120.0
C4—C7—H7	120.1	C26—C25—H25	120.0
C6—C7—H7	120.1	N2—C26—C25	122.7 (5)
C10—C8—C9	121.5 (5)	N2—C26—H26	118.7
C10—C8—O5	123.0 (4)	C25—C26—H26	118.7
C9—C8—O5	115.4 (5)	O4—C27—O3	125.2 (4)
C12—C9—C8	119.6 (6)	O4—C27—C6	116.4 (3)
C12—C9—H9	120.2	O3—C27—C6	118.4 (3)
C8—C9—H9	120.2	C15—N1—C19	118.1 (4)
C8—C10—C11	117.7 (5)	C15—N1—Ni1	128.9 (3)
C8—C10—H10	121.1	C19—N1—Ni1	113.0 (3)
C11—C10—H10	121.1	C26—N2—C22	117.9 (4)
C13—C11—C10	119.9 (5)	C26—N2—Ni1	129.0 (3)
C13—C11—H11	120.1	C22—N2—Ni1	113.0 (3)
C10—C11—H11	120.1	C1—O1—Ni1^ii	122.4 (2)
C13—C12—C9	120.1 (6)	C1—O2—Ni1	135.1 (3)
C13—C12—H12	119.9	C27—O4—Ni1^iii	129.1 (3)
C9—C12—H12	119.9	C8—O5—C5	119.0 (3)
C12—C13—C11	121.1 (5)	C14—O6—H6	109.5
C12—C13—C14	117.9 (6)	Ni1—O8—H8A	109.6
C11—C13—C14	120.9 (6)	Ni1—O8—H8B	100.8
O7A—C14—O6	124.1 (9)	H8A—O8—H8B	104.4
O7A—C14—O7B	35.3 (7)	O7B—O7A—C14	74.0 (16)
O6—C14—O7B	125.6 (8)	O7A—O7B—C14	70.8 (15)
O7A—C14—C13	119.7 (9)
O1—C1—C2—C4	−25.3 (6)	N1—C19—C22—N2	−1.6 (6)
O2—C1—C2—C4	150.4 (4)	C18—C19—C22—N2	178.9 (4)
O1—C1—C2—C3	158.7 (4)	N1—C19—C22—C23	177.5 (4)
O2—C1—C2—C3	−25.5 (5)	C18—C19—C22—C23	−2.0 (6)
C4—C2—C3—C5	−0.2 (6)	N2—C22—C23—C24	0.4 (7)
C1—C2—C3—C5	175.8 (4)	C19—C22—C23—C24	−178.7 (4)
C3—C2—C4—C7	2.3 (6)	N2—C22—C23—C21	−179.8 (4)
C1—C2—C4—C7	−173.6 (4)	C19—C22—C23—C21	1.1 (7)
C2—C3—C5—O5	170.4 (4)	C20—C21—C23—C24	178.9 (6)
C2—C3—C5—C6	−3.4 (6)	C20—C21—C23—C22	−0.9 (9)
C3—C5—C6—C7	5.0 (6)	C22—C23—C24—C25	0.6 (8)
O5—C5—C6—C7	−168.9 (4)	C21—C23—C24—C25	−179.2 (6)
C3—C5—C6—C27	−171.6 (4)	C23—C24—C25—C26	−0.9 (9)
O5—C5—C6—C27	14.6 (5)	C24—C25—C26—N2	0.2 (8)
C2—C4—C7—C6	−0.7 (6)	C5—C6—C27—O4	44.1 (5)
C5—C6—C7—C4	−2.9 (6)	C7—C6—C27—O4	−132.4 (4)
C27—C6—C7—C4	173.6 (4)	C5—C6—C27—O3	−136.8 (4)
C10—C8—C9—C12	0.3 (9)	C7—C6—C27—O3	46.7 (6)
O5—C8—C9—C12	−176.6 (5)	C16—C15—N1—C19	0.6 (7)
C9—C8—C10—C11	−0.5 (7)	C16—C15—N1—Ni1	178.6 (4)
O5—C8—C10—C11	176.2 (4)	C18—C19—N1—C15	−1.9 (6)
C8—C10—C11—C13	0.4 (8)	C22—C19—N1—C15	178.5 (4)
C8—C9—C12—C13	0.0 (10)	C18—C19—N1—Ni1	179.7 (3)
C9—C12—C13—C11	−0.1 (11)	C22—C19—N1—Ni1	0.2 (5)
C9—C12—C13—C14	176.1 (6)	C25—C26—N2—C22	0.8 (7)
C10—C11—C13—C12	−0.1 (9)	C25—C26—N2—Ni1	176.0 (4)
C10—C11—C13—C14	−176.2 (5)	C23—C22—N2—C26	−1.0 (6)
C12—C13—C14—O7A	19.1 (12)	C19—C22—N2—C26	178.0 (4)
C11—C13—C14—O7A	−164.6 (9)	C23—C22—N2—Ni1	−177.0 (3)
C12—C13—C14—O6	179.8 (6)	C19—C22—N2—Ni1	2.1 (5)
C11—C13—C14—O6	−4.0 (9)	O2—C1—O1—Ni1^ii	−42.5 (5)
C12—C13—C14—O7B	−21.2 (12)	C2—C1—O1—Ni1^ii	132.7 (3)
C11—C13—C14—O7B	155.1 (9)	O1—C1—O2—Ni1	−59.0 (6)
N1—C15—C16—C17	0.2 (9)	C2—C1—O2—Ni1	125.6 (3)
C15—C16—C17—C18	0.3 (9)	O3—C27—O4—Ni1^iii	−5.5 (6)
C16—C17—C18—C19	−1.5 (8)	C6—C27—O4—Ni1^iii	173.6 (3)
C16—C17—C18—C20	177.8 (6)	C10—C8—O5—C5	36.6 (6)
C17—C18—C19—N1	2.3 (7)	C9—C8—O5—C5	−146.5 (4)
C20—C18—C19—N1	−177.0 (4)	C3—C5—O5—C8	59.1 (5)
C17—C18—C19—C22	−178.1 (4)	C6—C5—O5—C8	−127.0 (4)
C20—C18—C19—C22	2.5 (7)	O6—C14—O7A—O7B	105.1 (17)
C19—C18—C20—C21	−2.4 (9)	C13—C14—O7A—O7B	−96.5 (17)
C17—C18—C20—C21	178.4 (6)	O6—C14—O7B—O7A	−100.5 (18)
C18—C20—C21—C23	1.6 (10)	C13—C14—O7B—O7A	103.4 (16)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C15—H15···O2	0.93	2.54	3.063 (6)	116
O6—H6···O3^iv	0.82	1.91	2.638 (5)	147
O8—H8A···O3^i	0.82	1.92	2.661 (4)	149
O8—H8B···O1	0.83	2.65	3.247 (4)	130
O8—H8B···O2^ii	0.83	2.08	2.762 (4)	140

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