Two new Cd^II MOFs of 1,4-bis­(1H-benzimidazol-1-yl)butane and flexible di­carboxyl­ate ligands: luminescence sensing towards Fe³⁺

Two new Cd^II MOFs, namely, two-dimensional (2D) poly[[[μ₂-1,4-bis­(1H-benz­imidazol-1-yl)butane](μ₂-hepta­nedioato)cadmium(II)] tetra­hydrate], {[Cd(C₇H₁₀O₄)(C₁₈H₁₈N₄)]·4H₂O}_n or {[Cd(Pim)(bbimb)]·4H₂O}_n (1), and 2D poly[di­aqua­[μ₂-1,4-bis­(1H-benzimidazol-1-yl)butane](μ₄-deca­nedioato)(μ₂-de­ca­nedioato)dicadmium(II)], [Cd₂(C₁₀H₁₆O₄)₂(C₁₈H₁₈N₄)(H₂O)₂]_n or [Cd(Seb)(bbimb)_0.5(H₂O)]_n (2), have been synthesized hydro­thermally based on the 1,4-bis­(1H-benzimidazol-1-yl)butane (bbimb) and pimelate (Pim²⁻, hepta­nedioate) or sebacate (Seb²⁻, deca­nedioate) ligands. Both MOFs were structurally characterized by single-crystal X-ray diffraction. In 1, the Cd^II centres are connected by bbimb and Pim²⁻ ligands to generate a 2D sql layer structure with an octa­meric (H₂O)₈ water cluster. The 2D layers are further connected by O—H...O hydrogen bonds, resulting in a three-dimensional (3D) supra­molecular structure. In 2, the Cd^II centres are coordinated by Seb²⁻ ligands to form binuclear Cd₂ units which are linked by bbimb and Seb²⁻ ligands into a 2D hxl layer. The 2D layers are further connected by O—H...O hydrogen bonds, leading to an 8-connected 3D hex supramolecular network. IR and UV–Vis spectroscopy, thermogravimetric analysis and solid-state photoluminescence analysis were carried out on both MOFs. Luminescence sensing experiments reveal that both MOFs have good selective sensing towards Fe³⁺ in aqueous solution.

Computing details

For both structures, data collection: SMART (Bruker, 2016); cell refinement: SMART (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2016); software used to prepare material for publication: SHELXTL (Bruker, 2016).

Poly[[[µ₂-1,4-bis(1H-benzimidazol-1-yl)butane](µ₂-heptanedioato)cadmium(II)] tetrahydrate] (1)

Crystal data

[Cd(C7H10O4)(C18H18N4)]·4H2O	F(000) = 1304
Mr = 632.98	Dx = 1.518 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.0047 (8) Å	Cell parameters from 9963 reflections
b = 16.5608 (17) Å	θ = 2.5–26.4°
c = 19.4709 (18) Å	µ = 0.84 mm^−1
β = 107.493 (4)°	T = 153 K
V = 2769.3 (5) Å^3	Block, colorless
Z = 4	0.21 × 0.20 × 0.19 mm

Data collection

Bruker SMART CCD area detector diffractometer	4046 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.115
phi and ω scans	θmax = 26.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS2016; Krause et al., 2015)	h = −11→11
Tmin = 0.011, Tmax = 0.028	k = −20→20
63262 measured reflections	l = −24→24
5396 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.051	w = 1/[σ^2(Fo^2) + 9.698P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.092	(Δ/σ)max < 0.001
S = 1.11	Δρmax = 1.23 e Å^−3
5396 reflections	Δρmin = −0.42 e Å^−3
345 parameters

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
C1	−0.4492 (5)	0.7764 (3)	0.2088 (2)	0.0298 (10)
C2	−0.6212 (5)	0.7753 (3)	0.1717 (2)	0.0269 (10)
H2A	−0.674874	0.811564	0.196964	0.032*
H2B	−0.662251	0.719925	0.172411	0.032*
C3	−0.6512 (5)	0.8040 (3)	0.0924 (2)	0.0333 (10)
H3A	−0.604525	0.858185	0.092930	0.040*
H3B	−0.597097	0.766716	0.068106	0.040*
C4	−0.8224 (5)	0.8081 (3)	0.0484 (3)	0.0352 (11)
H4A	−0.872794	0.851436	0.068464	0.042*
H4B	−0.829081	0.823628	−0.001579	0.042*
C5	−0.9137 (5)	0.7304 (3)	0.0460 (2)	0.0335 (10)
H5A	−0.922240	0.719102	0.094603	0.040*
H5B	−0.856299	0.685163	0.032499	0.040*
C6	−1.0761 (5)	0.7352 (3)	−0.0075 (2)	0.0374 (11)
H6A	−1.134550	0.686191	−0.002087	0.045*
H6B	−1.130568	0.782275	0.005139	0.045*
C7	−1.0810 (5)	0.7427 (3)	−0.0852 (2)	0.0325 (10)
C8	0.0862 (5)	0.9108 (3)	0.2501 (3)	0.0336 (11)
H8	0.155539	0.900351	0.296729	0.040*
C9	−0.1060 (5)	0.9018 (3)	0.1527 (2)	0.0290 (10)
C10	−0.2407 (5)	0.8793 (3)	0.0982 (2)	0.0340 (11)
H10	−0.300312	0.833367	0.102659	0.041*
C11	−0.2820 (6)	0.9275 (3)	0.0377 (3)	0.0385 (11)
H11	−0.372865	0.914538	−0.000472	0.046*
C12	−0.1937 (6)	0.9950 (3)	0.0309 (3)	0.0406 (12)
H12	−0.227698	1.027096	−0.011420	0.049*
C13	−0.0591 (6)	1.0163 (3)	0.0835 (3)	0.0365 (11)
H13	0.001638	1.061390	0.078104	0.044*
C14	−0.0167 (5)	0.9683 (3)	0.1450 (3)	0.0315 (10)
C15	0.2356 (5)	1.0305 (3)	0.2254 (3)	0.0337 (11)
H15A	0.285104	1.031418	0.278151	0.040*
H15B	0.193354	1.085118	0.210376	0.040*
C16	0.3580 (5)	1.0109 (3)	0.1888 (3)	0.0327 (10)
H16A	0.315544	1.020456	0.136339	0.039*
H16B	0.388305	0.953400	0.196562	0.039*
C17	0.5005 (5)	1.0648 (3)	0.2205 (3)	0.0326 (11)
H17A	0.471361	1.122041	0.209603	0.039*
H17B	0.537529	1.058288	0.273465	0.039*
C18	0.6306 (5)	1.0420 (3)	0.1888 (3)	0.0371 (11)
H18A	0.646001	0.982794	0.191656	0.044*
H18B	0.600291	1.057742	0.137338	0.044*
C19	0.8436 (5)	1.1452 (3)	0.2045 (3)	0.0336 (11)
H19	0.797979	1.171471	0.159700	0.040*
C20	1.0027 (5)	1.1133 (3)	0.3073 (3)	0.0319 (10)
C21	1.1288 (5)	1.1051 (3)	0.3695 (3)	0.0385 (12)
H21	1.216075	1.140231	0.378905	0.046*
C22	1.1220 (6)	1.0438 (3)	0.4171 (3)	0.0415 (12)
H22	1.206423	1.036889	0.459763	0.050*
C23	0.9939 (6)	0.9919 (3)	0.4037 (3)	0.0441 (13)
H23	0.993137	0.950744	0.437585	0.053*
C24	0.8687 (6)	0.9991 (3)	0.3423 (3)	0.0395 (12)
H24	0.781013	0.964347	0.333336	0.047*
C25	0.8770 (5)	1.0597 (3)	0.2942 (3)	0.0323 (11)
Cd1	−0.13556 (4)	0.76508 (2)	0.27024 (2)	0.03056 (10)
N1	−0.0381 (4)	0.8669 (2)	0.2205 (2)	0.0316 (9)
N2	0.1063 (4)	0.9720 (2)	0.2080 (2)	0.0316 (9)
N3	0.7768 (4)	1.0823 (2)	0.2275 (2)	0.0332 (9)
N4	0.9791 (4)	1.1669 (2)	0.2502 (2)	0.0328 (9)
O1	−0.3691 (3)	0.72091 (19)	0.19184 (16)	0.0340 (7)
O2	−0.3887 (4)	0.83162 (19)	0.25187 (17)	0.0365 (8)
O3	−0.9778 (4)	0.71046 (19)	−0.10845 (17)	0.0378 (8)
O4	−1.1954 (3)	0.7797 (2)	−0.12766 (17)	0.0391 (8)
O5	0.4991 (4)	0.9278 (2)	0.3575 (2)	0.0553 (10)
H5C	0.452446	0.906312	0.384990	0.083*
H5D	0.522166	0.896421	0.327567	0.083*
O6	0.4565 (4)	0.5959 (2)	0.08298 (19)	0.0518 (10)
H6C	0.456737	0.546774	0.095188	0.078*
H6D	0.515441	0.627992	0.113034	0.078*
O7	0.3399 (4)	0.6559 (2)	0.94141 (19)	0.0461 (9)
H7C	0.379624	0.631692	0.981251	0.069*
H7D	0.245162	0.670637	0.932455	0.069*
O8	0.5035 (5)	0.7949 (2)	0.9063 (2)	0.0596 (11)
H8C	0.589252	0.789282	0.896924	0.06 (2)*
H8D	0.462614	0.752072	0.916700	0.11 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.028 (2)	0.033 (3)	0.028 (2)	−0.001 (2)	0.0081 (19)	0.008 (2)
C2	0.028 (2)	0.021 (2)	0.037 (3)	−0.0077 (18)	0.0170 (19)	−0.0093 (19)
C3	0.035 (2)	0.030 (2)	0.037 (3)	−0.002 (2)	0.014 (2)	0.003 (2)
C4	0.039 (3)	0.033 (3)	0.032 (3)	0.002 (2)	0.009 (2)	0.002 (2)
C5	0.033 (2)	0.042 (3)	0.024 (2)	0.000 (2)	0.0063 (18)	0.004 (2)
C6	0.035 (2)	0.046 (3)	0.031 (2)	−0.004 (2)	0.010 (2)	0.002 (2)
C7	0.034 (2)	0.032 (3)	0.031 (2)	−0.007 (2)	0.0079 (19)	−0.003 (2)
C8	0.034 (3)	0.034 (3)	0.035 (3)	0.006 (2)	0.013 (2)	0.003 (2)
C9	0.031 (2)	0.024 (2)	0.035 (3)	0.0015 (19)	0.014 (2)	−0.0016 (19)
C10	0.037 (3)	0.031 (3)	0.036 (3)	−0.003 (2)	0.014 (2)	−0.005 (2)
C11	0.040 (3)	0.038 (3)	0.035 (3)	−0.003 (2)	0.008 (2)	−0.006 (2)
C12	0.049 (3)	0.037 (3)	0.036 (3)	0.002 (2)	0.014 (2)	0.005 (2)
C13	0.045 (3)	0.030 (3)	0.037 (3)	0.001 (2)	0.016 (2)	0.003 (2)
C14	0.030 (2)	0.029 (3)	0.040 (3)	−0.0013 (19)	0.016 (2)	−0.003 (2)
C15	0.031 (2)	0.028 (2)	0.044 (3)	−0.0030 (19)	0.015 (2)	−0.005 (2)
C16	0.030 (2)	0.033 (3)	0.036 (3)	−0.002 (2)	0.011 (2)	−0.002 (2)
C17	0.031 (2)	0.031 (3)	0.038 (3)	−0.003 (2)	0.014 (2)	−0.007 (2)
C18	0.030 (2)	0.039 (3)	0.045 (3)	−0.008 (2)	0.015 (2)	−0.007 (2)
C19	0.033 (3)	0.034 (3)	0.038 (3)	0.000 (2)	0.017 (2)	−0.006 (2)
C20	0.033 (2)	0.025 (2)	0.041 (3)	0.0018 (19)	0.017 (2)	−0.003 (2)
C21	0.032 (3)	0.040 (3)	0.044 (3)	0.000 (2)	0.012 (2)	−0.006 (2)
C22	0.047 (3)	0.039 (3)	0.040 (3)	0.007 (2)	0.016 (2)	0.000 (2)
C23	0.062 (3)	0.037 (3)	0.041 (3)	0.002 (3)	0.027 (3)	0.003 (2)
C24	0.044 (3)	0.037 (3)	0.043 (3)	−0.004 (2)	0.021 (2)	−0.005 (2)
C25	0.032 (2)	0.031 (3)	0.038 (3)	−0.002 (2)	0.017 (2)	−0.007 (2)
Cd1	0.02913 (16)	0.03058 (17)	0.03178 (17)	0.00013 (16)	0.00889 (12)	0.00147 (17)
N1	0.032 (2)	0.025 (2)	0.037 (2)	−0.0030 (16)	0.0092 (17)	−0.0002 (17)
N2	0.028 (2)	0.026 (2)	0.043 (3)	−0.0002 (16)	0.0144 (18)	−0.0015 (17)
N3	0.030 (2)	0.033 (2)	0.038 (2)	−0.0045 (17)	0.0131 (18)	−0.0066 (18)
N4	0.029 (2)	0.029 (2)	0.041 (2)	−0.0024 (16)	0.0115 (18)	−0.0006 (18)
O1	0.0272 (16)	0.038 (2)	0.0367 (18)	0.0003 (14)	0.0101 (14)	0.0004 (15)
O2	0.0339 (17)	0.0322 (18)	0.040 (2)	−0.0009 (14)	0.0061 (15)	−0.0038 (15)
O3	0.0399 (18)	0.041 (2)	0.0322 (18)	0.0050 (15)	0.0103 (15)	0.0008 (15)
O4	0.0336 (17)	0.049 (2)	0.0333 (18)	0.0060 (15)	0.0076 (14)	0.0034 (16)
O5	0.071 (3)	0.043 (2)	0.062 (3)	−0.0067 (19)	0.036 (2)	−0.0016 (19)
O6	0.057 (2)	0.045 (2)	0.047 (2)	0.0010 (18)	0.0073 (19)	0.0048 (18)
O7	0.043 (2)	0.047 (2)	0.049 (2)	0.0092 (17)	0.0156 (17)	0.0044 (17)
O8	0.046 (2)	0.049 (2)	0.086 (3)	0.0004 (19)	0.023 (2)	0.006 (2)

Geometric parameters (Å, º)

C1—O2	1.250 (5)	C15—H15B	0.9900
C1—O1	1.271 (5)	C16—C17	1.531 (6)
C1—C2	1.499 (6)	C16—H16A	0.9900
C1—Cd1	2.723 (4)	C16—H16B	0.9900
C2—C3	1.560 (6)	C17—C18	1.527 (6)
C2—H2A	0.9900	C17—H17A	0.9900
C2—H2B	0.9900	C17—H17B	0.9900
C3—C4	1.524 (6)	C18—N3	1.466 (6)
C3—H3A	0.9900	C18—H18A	0.9900
C3—H3B	0.9900	C18—H18B	0.9900
C4—C5	1.520 (6)	C19—N4	1.326 (6)
C4—H4A	0.9900	C19—N3	1.345 (6)
C4—H4B	0.9900	C19—H19	0.9500
C5—C6	1.521 (6)	C20—N4	1.389 (6)
C5—H5A	0.9900	C20—C21	1.396 (7)
C5—H5B	0.9900	C20—C25	1.400 (6)
C6—C7	1.507 (6)	C21—C22	1.389 (7)
C6—H6A	0.9900	C21—H21	0.9500
C6—H6B	0.9900	C22—C23	1.398 (7)
C7—O3	1.267 (5)	C22—H22	0.9500
C7—O4	1.267 (5)	C23—C24	1.380 (7)
C7—Cd1^i	2.710 (4)	C23—H23	0.9500
C8—N1	1.313 (6)	C24—C25	1.389 (6)
C8—N2	1.350 (6)	C24—H24	0.9500
C8—H8	0.9500	C25—N3	1.392 (6)
C9—C14	1.398 (6)	Cd1—N1	2.250 (4)
C9—C10	1.401 (6)	Cd1—N4^ii	2.263 (4)
C9—N1	1.402 (6)	Cd1—O1	2.315 (3)
C10—C11	1.378 (6)	Cd1—O4^iii	2.331 (3)
C10—H10	0.9500	Cd1—O3^iii	2.397 (3)
C11—C12	1.402 (7)	Cd1—O2	2.460 (3)
C11—H11	0.9500	O5—H5C	0.8509
C12—C13	1.377 (7)	O5—H5D	0.8517
C12—H12	0.9500	O6—H6C	0.8475
C13—C14	1.391 (6)	O6—H6D	0.8484
C13—H13	0.9500	O7—H7C	0.8509
C14—N2	1.386 (6)	O7—H7D	0.8530
C15—N2	1.473 (5)	O8—H8C	0.8508
C15—C16	1.517 (6)	O8—H8D	0.8501
C15—H15A	0.9900
O2—C1—O1	122.4 (4)	C18—C17—H17B	109.6
O2—C1—C2	120.7 (4)	C16—C17—H17B	109.6
O1—C1—C2	116.8 (4)	H17A—C17—H17B	108.1
O2—C1—Cd1	64.5 (2)	N3—C18—C17	111.1 (4)
O1—C1—Cd1	58.0 (2)	N3—C18—H18A	109.4
C2—C1—Cd1	174.7 (3)	C17—C18—H18A	109.4
C1—C2—C3	108.6 (3)	N3—C18—H18B	109.4
C1—C2—H2A	110.0	C17—C18—H18B	109.4
C3—C2—H2A	110.0	H18A—C18—H18B	108.0
C1—C2—H2B	110.0	N4—C19—N3	113.6 (4)
C3—C2—H2B	110.0	N4—C19—H19	123.2
H2A—C2—H2B	108.3	N3—C19—H19	123.2
C4—C3—C2	114.6 (4)	N4—C20—C21	130.2 (4)
C4—C3—H3A	108.6	N4—C20—C25	109.8 (4)
C2—C3—H3A	108.6	C21—C20—C25	119.9 (4)
C4—C3—H3B	108.6	C22—C21—C20	117.5 (5)
C2—C3—H3B	108.6	C22—C21—H21	121.2
H3A—C3—H3B	107.6	C20—C21—H21	121.2
C5—C4—C3	115.2 (4)	C21—C22—C23	121.7 (5)
C5—C4—H4A	108.5	C21—C22—H22	119.2
C3—C4—H4A	108.5	C23—C22—H22	119.2
C5—C4—H4B	108.5	C24—C23—C22	121.4 (5)
C3—C4—H4B	108.5	C24—C23—H23	119.3
H4A—C4—H4B	107.5	C22—C23—H23	119.3
C4—C5—C6	112.1 (4)	C23—C24—C25	116.8 (5)
C4—C5—H5A	109.2	C23—C24—H24	121.6
C6—C5—H5A	109.2	C25—C24—H24	121.6
C4—C5—H5B	109.2	C24—C25—N3	132.2 (4)
C6—C5—H5B	109.2	C24—C25—C20	122.6 (5)
H5A—C5—H5B	107.9	N3—C25—C20	105.1 (4)
C7—C6—C5	115.1 (4)	N1—Cd1—N4^ii	96.82 (13)
C7—C6—H6A	108.5	N1—Cd1—O1	110.35 (12)
C5—C6—H6A	108.5	N4^ii—Cd1—O1	98.49 (12)
C7—C6—H6B	108.5	N1—Cd1—O4^iii	145.60 (13)
C5—C6—H6B	108.5	N4^ii—Cd1—O4^iii	103.72 (13)
H6A—C6—H6B	107.5	O1—Cd1—O4^iii	93.72 (11)
O3—C7—O4	120.7 (4)	N1—Cd1—O3^iii	96.02 (12)
O3—C7—C6	121.4 (4)	N4^ii—Cd1—O3^iii	94.51 (13)
O4—C7—C6	117.9 (4)	O1—Cd1—O3^iii	148.78 (11)
O3—C7—Cd1^i	62.2 (2)	O4^iii—Cd1—O3^iii	55.51 (11)
O4—C7—Cd1^i	59.2 (2)	N1—Cd1—O2	93.79 (12)
C6—C7—Cd1^i	168.8 (3)	N4^ii—Cd1—O2	153.52 (12)
N1—C8—N2	113.7 (4)	O1—Cd1—O2	55.04 (10)
N1—C8—H8	123.2	O4^iii—Cd1—O2	79.90 (11)
N2—C8—H8	123.2	O3^iii—Cd1—O2	108.45 (11)
C14—C9—C10	121.5 (4)	N1—Cd1—C7^iii	120.65 (14)
C14—C9—N1	108.9 (4)	N4^ii—Cd1—C7^iii	102.73 (13)
C10—C9—N1	129.6 (4)	O1—Cd1—C7^iii	120.98 (12)
C11—C10—C9	116.3 (4)	O4^iii—Cd1—C7^iii	27.84 (12)
C11—C10—H10	121.8	O3^iii—Cd1—C7^iii	27.88 (11)
C9—C10—H10	121.8	O2—Cd1—C7^iii	92.46 (12)
C10—C11—C12	121.9 (5)	N1—Cd1—C1	104.26 (13)
C10—C11—H11	119.1	N4^ii—Cd1—C1	126.21 (14)
C12—C11—H11	119.1	O1—Cd1—C1	27.75 (12)
C13—C12—C11	122.1 (5)	O4^iii—Cd1—C1	85.52 (12)
C13—C12—H12	119.0	O3^iii—Cd1—C1	130.61 (12)
C11—C12—H12	119.0	O2—Cd1—C1	27.31 (11)
C12—C13—C14	116.5 (4)	C7^iii—Cd1—C1	107.46 (13)
C12—C13—H13	121.7	C8—N1—C9	104.9 (4)
C14—C13—H13	121.7	C8—N1—Cd1	128.1 (3)
N2—C14—C13	132.6 (4)	C9—N1—Cd1	126.7 (3)
N2—C14—C9	105.8 (4)	C8—N2—C14	106.7 (4)
C13—C14—C9	121.6 (4)	C8—N2—C15	126.6 (4)
N2—C15—C16	112.8 (4)	C14—N2—C15	126.7 (4)
N2—C15—H15A	109.0	C19—N3—C25	106.8 (4)
C16—C15—H15A	109.0	C19—N3—C18	127.1 (4)
N2—C15—H15B	109.0	C25—N3—C18	126.0 (4)
C16—C15—H15B	109.0	C19—N4—C20	104.6 (4)
H15A—C15—H15B	107.8	C19—N4—Cd1^iv	125.0 (3)
C15—C16—C17	109.0 (4)	C20—N4—Cd1^iv	130.3 (3)
C15—C16—H16A	109.9	C1—O1—Cd1	94.3 (3)
C17—C16—H16A	109.9	C1—O2—Cd1	88.1 (3)
C15—C16—H16B	109.9	C7—O3—Cd1^i	90.0 (3)
C17—C16—H16B	109.9	C7—O4—Cd1^i	93.0 (3)
H16A—C16—H16B	108.3	H5C—O5—H5D	116.4
C18—C17—C16	110.2 (4)	H6C—O6—H6D	117.4
C18—C17—H17A	109.6	H7C—O7—H7D	116.2
C16—C17—H17A	109.6	H8C—O8—H8D	116.5
O2—C1—C2—C3	103.5 (5)	N2—C8—N1—Cd1	−174.6 (3)
O1—C1—C2—C3	−73.8 (5)	C14—C9—N1—C8	−0.9 (5)
C1—C2—C3—C4	−178.4 (4)	C10—C9—N1—C8	179.7 (5)
C2—C3—C4—C5	−54.9 (5)	C14—C9—N1—Cd1	174.2 (3)
C3—C4—C5—C6	−171.5 (4)	C10—C9—N1—Cd1	−5.3 (7)
C4—C5—C6—C7	65.6 (6)	N1—C8—N2—C14	0.2 (5)
C5—C6—C7—O3	31.9 (7)	N1—C8—N2—C15	−178.7 (4)
C5—C6—C7—O4	−150.8 (4)	C13—C14—N2—C8	178.2 (5)
C5—C6—C7—Cd1^i	137.4 (16)	C9—C14—N2—C8	−0.8 (5)
C14—C9—C10—C11	−1.6 (6)	C13—C14—N2—C15	−2.8 (8)
N1—C9—C10—C11	177.8 (4)	C9—C14—N2—C15	178.2 (4)
C9—C10—C11—C12	0.3 (7)	C16—C15—N2—C8	101.0 (5)
C10—C11—C12—C13	1.2 (8)	C16—C15—N2—C14	−77.7 (5)
C11—C12—C13—C14	−1.5 (7)	N4—C19—N3—C25	−0.5 (5)
C12—C13—C14—N2	−178.6 (5)	N4—C19—N3—C18	−177.6 (4)
C12—C13—C14—C9	0.2 (7)	C24—C25—N3—C19	−179.7 (5)
C10—C9—C14—N2	−179.5 (4)	C20—C25—N3—C19	0.3 (5)
N1—C9—C14—N2	1.0 (5)	C24—C25—N3—C18	−2.6 (8)
C10—C9—C14—C13	1.4 (7)	C20—C25—N3—C18	177.4 (4)
N1—C9—C14—C13	−178.1 (4)	C17—C18—N3—C19	−105.7 (5)
N2—C15—C16—C17	−169.6 (4)	C17—C18—N3—C25	77.7 (6)
C15—C16—C17—C18	175.8 (4)	N3—C19—N4—C20	0.5 (5)
C16—C17—C18—N3	−169.7 (4)	N3—C19—N4—Cd1^iv	176.5 (3)
N4—C20—C21—C22	−178.3 (4)	C21—C20—N4—C19	176.9 (5)
C25—C20—C21—C22	−1.3 (7)	C25—C20—N4—C19	−0.3 (5)
C20—C21—C22—C23	−0.1 (7)	C21—C20—N4—Cd1^iv	1.2 (7)
C21—C22—C23—C24	0.3 (8)	C25—C20—N4—Cd1^iv	−176.0 (3)
C22—C23—C24—C25	0.8 (7)	O2—C1—O1—Cd1	3.6 (4)
C23—C24—C25—N3	177.8 (5)	C2—C1—O1—Cd1	−179.2 (3)
C23—C24—C25—C20	−2.2 (7)	O1—C1—O2—Cd1	−3.4 (4)
N4—C20—C25—C24	−180.0 (4)	C2—C1—O2—Cd1	179.5 (4)
C21—C20—C25—C24	2.5 (7)	O4—C7—O3—Cd1^i	−9.4 (4)
N4—C20—C25—N3	0.0 (5)	C6—C7—O3—Cd1^i	167.8 (4)
C21—C20—C25—N3	−177.5 (4)	O3—C7—O4—Cd1^i	9.7 (4)
N2—C8—N1—C9	0.4 (5)	C6—C7—O4—Cd1^i	−167.6 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C21—H21···O1^iv	0.95	2.59	3.367 (6)	139
O7—H7C···O6^v	0.85	1.98	2.819 (5)	168
O7—H7D···O3^vi	0.85	2.03	2.876 (5)	169
O5—H5C···O7^vii	0.85	1.99	2.838 (5)	173
O5—H5D···O2^viii	0.85	2.16	3.006 (5)	170
O8—H8C···O4^ix	0.85	2.14	2.989 (5)	178
O8—H8D···O7	0.85	2.08	2.921 (5)	173
O6—H6C···O5^ii	0.85	2.16	2.996 (5)	168
O6—H6D···O1^viii	0.85	2.20	3.040 (5)	170

Symmetry codes: (ii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2; (v) x, y, z+1; (vi) x+1, y, z+1; (vii) x, −y+3/2, z−1/2; (viii) x+1, y, z; (ix) x+2, y, z+1.

Poly[diaqua[µ₂-1,4-bis(1H-benzimidazol-1-yl)butane](µ₄-decanedioato)(~2_{-decanedioato)dicadmium(II)] (2)}

Crystal data

[Cd2(C10H16O4)2(C18H18N4)(H2O)2]	Z = 2
Mr = 475.82	F(000) = 486
Triclinic, P1	Dx = 1.556 Mg m^−3
a = 8.2423 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.6568 (7) Å	Cell parameters from 5152 reflections
c = 12.4175 (10) Å	θ = 2.6–26.3°
α = 105.466 (4)°	µ = 1.11 mm^−1
β = 92.700 (4)°	T = 153 K
γ = 103.416 (4)°	Block, colorless
V = 1015.60 (13) Å^3	0.20 × 0.19 × 0.18 mm

Data collection

Bruker SMART CCD area detector diffractometer	3342 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.064
phi and ω scans	θmax = 26.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS2016; Krause et al., 2015)	h = −10→10
Tmin = 0.011, Tmax = 0.028	k = −13→13
18316 measured reflections	l = −15→15
4169 independent reflections

Refinement

Refinement on F^2	5 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.088	w = 1/[σ^2(Fo^2) + (0.0363P)^2 + 0.7832P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
4169 reflections	Δρmax = 0.95 e Å^−3
253 parameters	Δρmin = −0.89 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)
C1	0.8417 (5)	0.4736 (4)	0.2504 (3)	0.0385 (9)
C2	0.9191 (6)	0.5090 (4)	0.1515 (4)	0.0443 (10)
H2A	0.879596	0.431397	0.083426	0.053*
H2B	1.042736	0.526777	0.165419	0.053*
C3	0.8743 (6)	0.6327 (4)	0.1304 (4)	0.0466 (11)
H3A	0.924736	0.649881	0.063198	0.056*
H3B	0.924221	0.712055	0.195450	0.056*
C4	0.6844 (6)	0.6172 (4)	0.1122 (4)	0.0454 (10)
H4A	0.636049	0.607320	0.181853	0.055*
H4B	0.665424	0.700796	0.099514	0.055*
C5	0.5908 (5)	0.4992 (4)	0.0148 (4)	0.0433 (10)
H5A	0.590859	0.414648	0.033812	0.052*
H5B	0.651427	0.499289	−0.052124	0.052*
C6	1.0456 (13)	1.0161 (9)	0.9123 (8)	0.068 (3)	0.5
H6A	1.054816	1.052523	0.849316	0.081*	0.5
H6B	1.141756	0.981325	0.919636	0.081*	0.5
C6'	0.9657 (17)	0.8677 (12)	0.9848 (9)	0.090 (4)	0.5
H6'A	1.076846	0.856645	0.974953	0.107*	0.5
H6'B	0.896468	0.784845	0.991463	0.107*	0.5
C7	0.8913 (7)	0.9034 (6)	0.8875 (5)	0.089 (2)
H7A	0.792816	0.941914	0.889350	0.107*
H7B	0.888719	0.860010	0.948912	0.107*
C8	0.8707 (5)	0.7930 (4)	0.7746 (4)	0.0515 (12)
H8A	0.973370	0.759731	0.766980	0.062*
H8B	0.854490	0.830984	0.711491	0.062*
C9	0.7170 (5)	0.6748 (4)	0.7698 (3)	0.0411 (10)
H9A	0.740506	0.629645	0.826662	0.049*
H9B	0.618226	0.710848	0.788788	0.049*
C10	0.6758 (5)	0.5717 (4)	0.6536 (3)	0.0326 (8)
C11	0.4160 (5)	0.1987 (4)	0.5009 (3)	0.0337 (8)
H11	0.417141	0.267848	0.567750	0.040*
C12	0.5198 (5)	0.0570 (4)	0.2307 (3)	0.0395 (9)
H12	0.591991	0.120417	0.201795	0.047*
C13	0.4632 (6)	−0.0771 (4)	0.1699 (4)	0.0458 (10)
H13	0.498169	−0.106466	0.097671	0.055*
C14	0.3552 (6)	−0.1712 (4)	0.2119 (4)	0.0481 (11)
H14	0.319269	−0.262354	0.167194	0.058*
C15	0.3002 (5)	−0.1352 (4)	0.3157 (4)	0.0425 (10)
H15	0.227508	−0.198992	0.343918	0.051*
C16	0.3570 (5)	0.0008 (4)	0.3780 (3)	0.0349 (9)
C17	0.2283 (5)	0.0195 (4)	0.5636 (3)	0.0354 (9)
H17A	0.285256	0.066227	0.640697	0.042*
H17B	0.221363	−0.077654	0.549169	0.042*
C18	0.0517 (5)	0.0391 (4)	0.5566 (3)	0.0356 (9)
H18A	0.058789	0.136141	0.569789	0.043*
H18B	−0.006682	0.009913	0.617028	0.043*
C19	0.4652 (5)	0.0947 (4)	0.3372 (3)	0.0337 (9)
Cd1	0.68696 (4)	0.41465 (3)	0.42432 (2)	0.03288 (10)
N1	0.5000 (4)	0.2202 (3)	0.4173 (3)	0.0320 (7)
N2	0.3285 (4)	0.0704 (3)	0.4836 (3)	0.0335 (7)
O1	0.7493 (4)	0.3591 (3)	0.2384 (2)	0.0442 (7)
O2	0.8704 (3)	0.5644 (3)	0.3440 (2)	0.0411 (7)
O3	0.7919 (3)	0.5632 (3)	0.5919 (2)	0.0432 (7)
O4	0.5306 (3)	0.4966 (2)	0.6247 (2)	0.0343 (6)
O5	0.9047 (3)	0.3173 (2)	0.4667 (2)	0.0360 (6)
H5C	0.972239	0.333839	0.425460	0.054*
H5D	0.949200	0.347279	0.526240	0.054*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.033 (2)	0.049 (2)	0.039 (2)	0.0152 (18)	0.0033 (17)	0.0166 (19)
C2	0.040 (2)	0.051 (2)	0.046 (3)	0.0150 (19)	0.0107 (19)	0.018 (2)
C3	0.053 (3)	0.045 (2)	0.044 (2)	0.011 (2)	0.010 (2)	0.018 (2)
C4	0.057 (3)	0.045 (2)	0.039 (2)	0.019 (2)	0.005 (2)	0.0152 (19)
C5	0.053 (3)	0.046 (2)	0.039 (2)	0.020 (2)	0.009 (2)	0.0181 (19)
C6	0.089 (8)	0.052 (6)	0.041 (5)	−0.011 (5)	−0.002 (5)	0.006 (5)
C6'	0.092 (10)	0.072 (8)	0.074 (8)	−0.010 (7)	−0.007 (7)	−0.001 (7)
C7	0.066 (4)	0.070 (4)	0.096 (5)	0.019 (3)	−0.019 (3)	−0.034 (3)
C8	0.044 (3)	0.043 (2)	0.054 (3)	0.006 (2)	−0.014 (2)	−0.001 (2)
C9	0.041 (2)	0.044 (2)	0.034 (2)	0.0136 (19)	−0.0004 (18)	0.0007 (18)
C10	0.036 (2)	0.0298 (19)	0.031 (2)	0.0096 (16)	0.0006 (16)	0.0057 (16)
C11	0.031 (2)	0.0292 (19)	0.038 (2)	0.0072 (15)	0.0007 (17)	0.0051 (16)
C12	0.036 (2)	0.036 (2)	0.043 (2)	0.0090 (17)	0.0037 (18)	0.0061 (18)
C13	0.049 (3)	0.041 (2)	0.046 (3)	0.015 (2)	0.008 (2)	0.0042 (19)
C14	0.051 (3)	0.028 (2)	0.055 (3)	0.0105 (19)	0.000 (2)	−0.0034 (19)
C15	0.035 (2)	0.031 (2)	0.057 (3)	0.0063 (17)	0.0002 (19)	0.0079 (19)
C16	0.0284 (19)	0.0300 (19)	0.045 (2)	0.0083 (15)	0.0010 (17)	0.0084 (17)
C17	0.033 (2)	0.0321 (19)	0.042 (2)	0.0064 (16)	0.0037 (17)	0.0147 (17)
C18	0.032 (2)	0.036 (2)	0.039 (2)	0.0057 (16)	0.0034 (17)	0.0130 (17)
C19	0.0271 (19)	0.0295 (18)	0.041 (2)	0.0067 (15)	−0.0006 (16)	0.0061 (16)
Cd1	0.02851 (15)	0.02969 (15)	0.03645 (16)	0.00390 (10)	0.00156 (11)	0.00617 (11)
N1	0.0302 (17)	0.0277 (15)	0.0343 (17)	0.0052 (13)	0.0023 (14)	0.0043 (13)
N2	0.0290 (16)	0.0264 (15)	0.0428 (19)	0.0057 (13)	0.0049 (14)	0.0072 (14)
O1	0.0453 (17)	0.0400 (16)	0.0456 (17)	0.0100 (13)	0.0095 (14)	0.0095 (13)
O2	0.0371 (16)	0.0477 (16)	0.0361 (16)	0.0072 (13)	−0.0009 (12)	0.0117 (13)
O3	0.0336 (16)	0.0422 (16)	0.0422 (17)	0.0062 (12)	0.0048 (13)	−0.0045 (13)
O4	0.0298 (14)	0.0283 (13)	0.0404 (15)	0.0047 (11)	−0.0012 (12)	0.0058 (11)
O5	0.0314 (14)	0.0348 (14)	0.0401 (15)	0.0059 (11)	0.0021 (12)	0.0103 (12)

Geometric parameters (Å, º)

C1—O1	1.247 (5)	C10—O3	1.258 (4)
C1—O2	1.269 (5)	C11—N1	1.315 (5)
C1—C2	1.505 (6)	C11—N2	1.344 (5)
C1—Cd1	2.702 (4)	C11—H11	0.9500
C2—C3	1.532 (6)	C12—C13	1.382 (5)
C2—H2A	0.9900	C12—C19	1.404 (6)
C2—H2B	0.9900	C12—H12	0.9500
C3—C4	1.535 (6)	C13—C14	1.407 (6)
C3—H3A	0.9900	C13—H13	0.9500
C3—H3B	0.9900	C14—C15	1.373 (6)
C4—C5	1.513 (6)	C14—H14	0.9500
C4—H4A	0.9900	C15—C16	1.403 (5)
C4—H4B	0.9900	C15—H15	0.9500
C5—C5^i	1.530 (8)	C16—N2	1.384 (5)
C5—H5A	0.9900	C16—C19	1.397 (5)
C5—H5B	0.9900	C17—N2	1.456 (5)
C6—C7	1.487 (8)	C17—C18	1.520 (5)
C6—H6A	0.9600	C17—H17A	0.9900
C6—H6B	0.9600	C17—H17B	0.9900
C6'—C7	1.504 (8)	C18—C18^ii	1.527 (7)
C6'—H6'A	0.9600	C18—H18A	0.9900
C6'—H6'B	0.9600	C18—H18B	0.9900
C7—C8	1.544 (6)	C19—N1	1.395 (4)
C7—H7A	0.9900	Cd1—O3	2.241 (3)
C7—H7B	0.9900	Cd1—N1	2.255 (3)
C8—C9	1.551 (5)	Cd1—O1	2.338 (3)
C8—H8A	0.9900	Cd1—O4^iii	2.339 (3)
C8—H8B	0.9900	Cd1—O5	2.374 (3)
C9—C10	1.530 (5)	Cd1—O2	2.387 (3)
C9—H9A	0.9900	O5—H5C	0.7952
C9—H9B	0.9900	O5—H5D	0.7603
C10—O4	1.251 (4)
O1—C1—O2	121.9 (4)	C19—C12—H12	121.7
O1—C1—C2	120.1 (4)	C12—C13—C14	121.9 (4)
O2—C1—C2	118.0 (4)	C12—C13—H13	119.0
O1—C1—Cd1	59.8 (2)	C14—C13—H13	119.0
O2—C1—Cd1	62.1 (2)	C15—C14—C13	121.9 (4)
C2—C1—Cd1	176.7 (3)	C15—C14—H14	119.1
C1—C2—C3	112.0 (3)	C13—C14—H14	119.1
C1—C2—H2A	109.2	C14—C15—C16	116.6 (4)
C3—C2—H2A	109.2	C14—C15—H15	121.7
C1—C2—H2B	109.2	C16—C15—H15	121.7
C3—C2—H2B	109.2	N2—C16—C19	106.2 (3)
H2A—C2—H2B	107.9	N2—C16—C15	132.0 (4)
C2—C3—C4	113.3 (4)	C19—C16—C15	121.8 (4)
C2—C3—H3A	108.9	N2—C17—C18	112.8 (3)
C4—C3—H3A	108.9	N2—C17—H17A	109.0
C2—C3—H3B	108.9	C18—C17—H17A	109.0
C4—C3—H3B	108.9	N2—C17—H17B	109.0
H3A—C3—H3B	107.7	C18—C17—H17B	109.0
C5—C4—C3	114.8 (4)	H17A—C17—H17B	107.8
C5—C4—H4A	108.6	C17—C18—C18^ii	113.0 (4)
C3—C4—H4A	108.6	C17—C18—H18A	109.0
C5—C4—H4B	108.6	C18^ii—C18—H18A	109.0
C3—C4—H4B	108.6	C17—C18—H18B	109.0
H4A—C4—H4B	107.5	C18^ii—C18—H18B	109.0
C4—C5—C5^i	113.6 (4)	H18A—C18—H18B	107.8
C4—C5—H5A	108.8	N1—C19—C16	108.8 (3)
C5^i—C5—H5A	108.8	N1—C19—C12	130.1 (4)
C4—C5—H5B	108.8	C16—C19—C12	121.1 (3)
C5^i—C5—H5B	108.8	O3—Cd1—N1	119.26 (11)
H5A—C5—H5B	107.7	O3—Cd1—O1	140.11 (10)
C7—C6—H6A	108.5	N1—Cd1—O1	98.54 (10)
C7—C6—H6B	109.0	O3—Cd1—O4^iii	100.10 (10)
H6A—C6—H6B	107.5	N1—Cd1—O4^iii	90.38 (10)
C7—C6'—H6'A	111.7	O1—Cd1—O4^iii	91.36 (10)
C7—C6'—H6'B	109.6	O3—Cd1—O5	82.33 (10)
H6'A—C6'—H6'B	108.3	N1—Cd1—O5	88.47 (10)
C6—C7—C8	116.8 (6)	O1—Cd1—O5	86.70 (10)
C6'—C7—C8	113.1 (6)	O4^iii—Cd1—O5	177.57 (9)
C6—C7—H7A	108.1	O3—Cd1—O2	86.68 (10)
C8—C7—H7A	108.1	N1—Cd1—O2	153.86 (11)
C6—C7—H7B	108.1	O1—Cd1—O2	55.46 (9)
C8—C7—H7B	108.1	O4^iii—Cd1—O2	87.87 (9)
H7A—C7—H7B	107.3	O5—Cd1—O2	92.22 (9)
C7—C8—C9	109.8 (4)	O3—Cd1—C1	114.03 (12)
C7—C8—H8A	109.7	N1—Cd1—C1	125.91 (12)
C9—C8—H8A	109.7	O1—Cd1—C1	27.45 (11)
C7—C8—H8B	109.7	O4^iii—Cd1—C1	89.05 (11)
C9—C8—H8B	109.7	O5—Cd1—C1	89.89 (11)
H8A—C8—H8B	108.2	O2—Cd1—C1	28.02 (10)
C10—C9—C8	112.0 (3)	C11—N1—C19	104.7 (3)
C10—C9—H9A	109.2	C11—N1—Cd1	124.4 (2)
C8—C9—H9A	109.2	C19—N1—Cd1	130.2 (3)
C10—C9—H9B	109.2	C11—N2—C16	106.1 (3)
C8—C9—H9B	109.2	C11—N2—C17	125.2 (3)
H9A—C9—H9B	107.9	C16—N2—C17	128.7 (3)
O4—C10—O3	122.5 (3)	C1—O1—Cd1	92.7 (2)
O4—C10—C9	119.2 (3)	C1—O2—Cd1	89.9 (2)
O3—C10—C9	118.3 (3)	C10—O3—Cd1	109.3 (2)
N1—C11—N2	114.2 (3)	C10—O4—Cd1^iii	119.3 (2)
N1—C11—H11	122.9	Cd1—O5—H5C	104.5
N2—C11—H11	122.9	Cd1—O5—H5D	114.9
C13—C12—C19	116.6 (4)	H5C—O5—H5D	106.9
C13—C12—H12	121.7
O1—C1—C2—C3	123.6 (4)	N2—C11—N1—C19	0.0 (4)
O2—C1—C2—C3	−54.7 (5)	N2—C11—N1—Cd1	−171.6 (2)
C1—C2—C3—C4	−56.7 (5)	C16—C19—N1—C11	0.4 (4)
C2—C3—C4—C5	−58.6 (5)	C12—C19—N1—C11	179.6 (4)
C3—C4—C5—C5^i	−169.4 (4)	C16—C19—N1—Cd1	171.3 (3)
C6—C7—C8—C9	172.4 (7)	C12—C19—N1—Cd1	−9.5 (6)
C6'—C7—C8—C9	76.2 (8)	N1—C11—N2—C16	−0.3 (5)
C7—C8—C9—C10	172.0 (4)	N1—C11—N2—C17	178.6 (3)
C8—C9—C10—O4	−157.3 (4)	C19—C16—N2—C11	0.5 (4)
C8—C9—C10—O3	24.9 (5)	C15—C16—N2—C11	179.5 (4)
C19—C12—C13—C14	0.5 (6)	C19—C16—N2—C17	−178.3 (4)
C12—C13—C14—C15	−0.1 (7)	C15—C16—N2—C17	0.7 (7)
C13—C14—C15—C16	0.1 (7)	C18—C17—N2—C11	84.9 (4)
C14—C15—C16—N2	−179.4 (4)	C18—C17—N2—C16	−96.4 (4)
C14—C15—C16—C19	−0.6 (6)	O2—C1—O1—Cd1	2.1 (4)
N2—C17—C18—C18^ii	63.5 (5)	C2—C1—O1—Cd1	−176.1 (3)
N2—C16—C19—N1	−0.6 (4)	O1—C1—O2—Cd1	−2.1 (4)
C15—C16—C19—N1	−179.7 (3)	C2—C1—O2—Cd1	176.2 (3)
N2—C16—C19—C12	−179.9 (3)	O4—C10—O3—Cd1	6.3 (5)
C15—C16—C19—C12	1.0 (6)	C9—C10—O3—Cd1	−176.0 (3)
C13—C12—C19—N1	179.9 (4)	O3—C10—O4—Cd1^iii	−108.0 (4)
C13—C12—C19—C16	−0.9 (6)	C9—C10—O4—Cd1^iii	74.3 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5D···O2^iv	0.76	2.00	2.735 (4)	162
O5—H5C···O3^iv	0.80	2.05	2.756 (4)	148
C17—H17B···O5^v	0.99	2.47	3.412 (4)	158
C12—H12···O1	0.95	2.48	3.308 (5)	146

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