catena-Poly[[tris(benzimidazole)cadmium(II)]-μ-benzene-1,2-dicarboxyl­ato]

In the title compound, [Cd(C₈H₄O₄)(C₇H₆N₂)₃]_n, the Cd atom is seven-coordinated by four O atoms from two benzene-1,2-dicarboxyl­ate (1,2-BDC) ligands and three N atoms from three benzimidazole ligands, resulting in a distorted penta­gonal-bipyramid geometry. The 1,2-BDC ligands bridge the Cd atoms to form an extended helical chain structure. Neighbouring chains inter­act through π–π inter­actions, resulting in a two-dimensional structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.032
• wR factor = 0.058
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O1

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.16 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6A    ...          ?

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

catena-Poly[[tribenzimidazolecadmium(II)]-µ-benzene-1,2-dicarboxylato]

Crystal data

[Cd(C8H4O4)(C7H6N2)3]	F(000) = 1272
Mr = 630.93	Dx = 1.534 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3491 reflections
a = 13.285 (3) Å	θ = 2.7–23.3°
b = 9.3058 (18) Å	µ = 0.85 mm^−1
c = 22.913 (5) Å	T = 293 K
β = 105.296 (4)°	Column, pale yellow
V = 2732.3 (10) Å^3	0.17 × 0.08 × 0.07 mm
Z = 4

Data collection

Bruker SMART APEXII CCD area-detector diffractometer	5339 independent reflections
Radiation source: fine-focus sealed tube	3698 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.056
φ and ω scans	θmax = 26.0°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −15→16
Tmin = 0.912, Tmax = 0.933	k = −11→10
14148 measured reflections	l = −20→28

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.058	H-atom parameters constrained
S = 0.96	w = 1/[σ^2(Fo^2) + (0.0051P)^2] where P = (Fo^2 + 2Fc^2)/3
5339 reflections	(Δ/σ)max = 0.001
361 parameters	Δρmax = 0.46 e Å^−3
0 restraints	Δρmin = −0.46 e Å^−3

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

	x	y	z	Uiso*/Ueq
C1	0.1428 (2)	−0.1352 (3)	0.28659 (16)	0.0467 (9)
H1A	0.1780	−0.1425	0.2566	0.056*
C2	−0.0327 (3)	0.0087 (4)	0.36193 (17)	0.0542 (10)
H2B	−0.0675	0.0897	0.3430	0.065*
C3	0.0411 (2)	−0.0617 (3)	0.33896 (15)	0.0369 (8)
C4	−0.0521 (3)	−0.0458 (4)	0.4134 (2)	0.0711 (12)
H4B	−0.1021	−0.0020	0.4292	0.085*
C5	0.0924 (2)	−0.1848 (3)	0.36762 (15)	0.0445 (8)
C6	0.0739 (3)	−0.2379 (4)	0.42044 (18)	0.0651 (11)
H6B	0.1088	−0.3185	0.4398	0.078*
C7	0.0015 (3)	−0.1659 (5)	0.44285 (18)	0.0755 (12)
H7A	−0.0120	−0.1980	0.4785	0.091*
C8	0.1115 (2)	0.4949 (3)	0.19261 (16)	0.0494 (9)
H8A	0.1648	0.4942	0.2283	0.059*
C9	−0.0175 (2)	0.4308 (3)	0.11958 (15)	0.0455 (9)
C10	0.0080 (3)	0.5715 (3)	0.10754 (17)	0.0496 (9)
C11	−0.1517 (3)	0.4349 (5)	0.0285 (2)	0.0985 (17)
H11A	−0.2065	0.3903	0.0007	0.118*
C12	−0.0986 (3)	0.3614 (4)	0.07904 (18)	0.0721 (13)
H12A	−0.1165	0.2674	0.0859	0.086*
C13	−0.1246 (4)	0.5767 (5)	0.0181 (2)	0.0995 (17)
H13A	−0.1625	0.6243	−0.0164	0.119*
C14	−0.0445 (3)	0.6464 (4)	0.05708 (19)	0.0814 (14)
H14A	−0.0263	0.7399	0.0499	0.098*
C15	−0.1801 (3)	0.2665 (4)	0.21130 (17)	0.0649 (11)
H15A	−0.1562	0.3571	0.2257	0.078*
C16	−0.1854 (2)	0.0455 (4)	0.18489 (15)	0.0445 (9)
C17	−0.2882 (3)	0.0913 (5)	0.17406 (18)	0.0602 (11)
C18	−0.1632 (3)	−0.0930 (4)	0.17079 (16)	0.0530 (10)
H18A	−0.0947	−0.1251	0.1777	0.064*
C19	−0.2473 (3)	−0.1831 (4)	0.14579 (18)	0.0729 (12)
H19A	−0.2354	−0.2773	0.1357	0.087*
C20	−0.3721 (3)	0.0016 (6)	0.1501 (2)	0.0862 (16)
H20A	−0.4407	0.0323	0.1441	0.103*
C21	−0.3487 (3)	−0.1328 (6)	0.1358 (2)	0.0921 (17)
H21A	−0.4034	−0.1948	0.1185	0.111*
C22	0.2861 (3)	−0.0828 (4)	−0.00088 (16)	0.0566 (10)
H22A	0.3179	−0.0992	−0.0319	0.068*
C23	0.1935 (3)	−0.0074 (4)	−0.01175 (16)	0.0575 (10)
H23A	0.1623	0.0264	−0.0505	0.069*
C24	0.1470 (2)	0.0183 (3)	0.03417 (15)	0.0457 (9)
H24A	0.0851	0.0702	0.0261	0.055*
C25	0.1911 (2)	−0.0322 (3)	0.09259 (14)	0.0326 (7)
C26	0.1390 (2)	0.0127 (3)	0.14123 (14)	0.0345 (8)
C27	0.3310 (2)	−0.1336 (3)	0.05686 (16)	0.0446 (9)
H27A	0.3932	−0.1849	0.0642	0.054*
C28	0.2853 (2)	−0.1098 (3)	0.10430 (14)	0.0316 (7)
C29	0.3346 (2)	−0.1757 (3)	0.16508 (13)	0.0333 (7)
N1	0.04877 (19)	0.3849 (3)	0.17399 (13)	0.0456 (7)
N2	0.0911 (2)	0.6079 (3)	0.15514 (14)	0.0576 (8)
H2A	0.1240	0.6885	0.1600	0.069*
N3	0.07537 (18)	−0.0324 (2)	0.28776 (12)	0.0388 (7)
N4	0.1557 (2)	−0.2280 (3)	0.33228 (13)	0.0538 (8)
H4A	0.1964	−0.3015	0.3385	0.065*
N5	−0.11842 (19)	0.1593 (3)	0.20780 (12)	0.0460 (7)
N6	−0.2816 (3)	0.2320 (4)	0.19189 (16)	0.0770 (11)
H6A	−0.3333	0.2884	0.1908	0.092*
O1	0.04688 (17)	−0.0152 (3)	0.13522 (11)	0.0735 (8)
O2	0.19313 (16)	0.0860 (2)	0.18473 (10)	0.0440 (6)
O3	0.43230 (15)	−0.1861 (2)	0.18201 (10)	0.0503 (6)
O4	0.27580 (14)	−0.2245 (2)	0.19618 (9)	0.0378 (5)
Cd	0.063063 (16)	0.17301 (2)	0.228832 (11)	0.03527 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.053 (2)	0.045 (2)	0.049 (2)	0.0020 (18)	0.0262 (19)	0.0000 (18)
C2	0.063 (2)	0.047 (2)	0.059 (3)	0.0081 (19)	0.028 (2)	0.000 (2)
C3	0.041 (2)	0.0325 (18)	0.039 (2)	−0.0026 (16)	0.0146 (17)	−0.0002 (16)
C4	0.091 (3)	0.069 (3)	0.069 (3)	−0.001 (3)	0.049 (3)	−0.011 (2)
C5	0.055 (2)	0.0365 (19)	0.043 (2)	0.0022 (18)	0.0147 (18)	0.0010 (18)
C6	0.088 (3)	0.055 (2)	0.052 (3)	0.004 (2)	0.018 (2)	0.014 (2)
C7	0.113 (4)	0.074 (3)	0.052 (3)	−0.014 (3)	0.043 (3)	0.005 (3)
C8	0.045 (2)	0.044 (2)	0.051 (2)	−0.0073 (18)	−0.0001 (18)	0.0060 (19)
C9	0.044 (2)	0.042 (2)	0.042 (2)	−0.0076 (17)	−0.0029 (17)	0.0065 (17)
C10	0.055 (2)	0.036 (2)	0.049 (2)	−0.0056 (18)	−0.0019 (19)	0.0090 (18)
C11	0.102 (4)	0.100 (4)	0.063 (3)	−0.039 (3)	−0.033 (3)	0.014 (3)
C12	0.084 (3)	0.058 (3)	0.055 (3)	−0.027 (2)	−0.015 (2)	0.007 (2)
C13	0.119 (4)	0.086 (4)	0.063 (3)	−0.004 (3)	−0.030 (3)	0.034 (3)
C14	0.107 (3)	0.052 (3)	0.063 (3)	−0.011 (3)	−0.017 (3)	0.019 (2)
C15	0.068 (3)	0.067 (3)	0.059 (3)	0.008 (2)	0.016 (2)	−0.003 (2)
C16	0.035 (2)	0.060 (2)	0.038 (2)	−0.0054 (19)	0.0092 (16)	0.0120 (18)
C17	0.041 (2)	0.075 (3)	0.065 (3)	0.000 (2)	0.015 (2)	0.024 (2)
C18	0.051 (2)	0.053 (2)	0.055 (3)	−0.012 (2)	0.0151 (19)	0.008 (2)
C19	0.081 (3)	0.065 (3)	0.069 (3)	−0.028 (3)	0.014 (2)	0.007 (2)
C20	0.040 (3)	0.104 (4)	0.107 (4)	−0.009 (3)	0.007 (2)	0.048 (3)
C21	0.058 (3)	0.102 (4)	0.100 (4)	−0.037 (3)	−0.008 (3)	0.037 (3)
C22	0.077 (3)	0.065 (2)	0.032 (2)	−0.006 (2)	0.021 (2)	−0.006 (2)
C23	0.083 (3)	0.058 (2)	0.026 (2)	−0.003 (2)	0.006 (2)	0.0065 (18)
C24	0.051 (2)	0.044 (2)	0.034 (2)	0.0039 (17)	−0.0018 (18)	0.0041 (17)
C25	0.0375 (19)	0.0288 (16)	0.0284 (18)	−0.0077 (15)	0.0030 (15)	0.0008 (14)
C26	0.0364 (19)	0.0313 (18)	0.033 (2)	0.0010 (16)	0.0047 (16)	0.0098 (15)
C27	0.049 (2)	0.046 (2)	0.040 (2)	−0.0036 (17)	0.0135 (17)	−0.0042 (17)
C28	0.0357 (18)	0.0307 (16)	0.0280 (18)	−0.0085 (15)	0.0075 (15)	−0.0010 (14)
C29	0.0387 (18)	0.0280 (16)	0.0308 (18)	−0.0017 (17)	0.0052 (15)	−0.0050 (15)
N1	0.0482 (17)	0.0334 (15)	0.0462 (19)	−0.0072 (14)	−0.0034 (15)	0.0065 (14)
N2	0.069 (2)	0.0351 (16)	0.059 (2)	−0.0183 (16)	−0.0003 (17)	0.0049 (15)
N3	0.0440 (16)	0.0314 (15)	0.0434 (18)	0.0056 (13)	0.0155 (14)	0.0017 (13)
N4	0.0616 (19)	0.0420 (17)	0.062 (2)	0.0215 (15)	0.0228 (17)	0.0135 (16)
N5	0.0441 (16)	0.0486 (18)	0.0429 (18)	0.0026 (16)	0.0074 (14)	−0.0027 (15)
N6	0.046 (2)	0.093 (3)	0.095 (3)	0.022 (2)	0.023 (2)	0.017 (2)
O1	0.0369 (14)	0.127 (2)	0.0551 (18)	−0.0134 (15)	0.0101 (13)	−0.0085 (17)
O2	0.0544 (14)	0.0378 (12)	0.0433 (15)	−0.0122 (11)	0.0191 (12)	−0.0120 (11)
O3	0.0310 (12)	0.0684 (16)	0.0484 (15)	0.0006 (13)	0.0051 (11)	0.0150 (13)
O4	0.0368 (12)	0.0422 (13)	0.0354 (13)	−0.0026 (10)	0.0112 (10)	0.0063 (10)
Cd	0.03685 (13)	0.03124 (12)	0.03525 (14)	−0.00007 (12)	0.00517 (10)	0.00081 (12)

Geometric parameters (Å, º)

C1—N3	1.316 (3)	C17—C20	1.384 (5)
C1—N4	1.332 (4)	C18—C19	1.394 (4)
C1—H1A	0.9300	C18—H18A	0.9300
C2—C4	1.370 (5)	C19—C21	1.388 (5)
C2—C3	1.392 (4)	C19—H19A	0.9300
C2—H2B	0.9300	C20—C21	1.349 (6)
C3—N3	1.393 (4)	C20—H20A	0.9300
C3—C5	1.404 (4)	C21—H21A	0.9300
C4—C7	1.399 (5)	C22—C23	1.381 (4)
C4—H4B	0.9300	C22—C27	1.383 (4)
C5—N4	1.372 (4)	C22—H22A	0.9300
C5—C6	1.388 (5)	C23—C24	1.374 (4)
C6—C7	1.378 (5)	C23—H23A	0.9300
C6—H6B	0.9300	C24—C25	1.393 (4)
C7—H7A	0.9300	C24—H24A	0.9300
C8—N1	1.318 (3)	C25—C28	1.408 (4)
C8—N2	1.339 (4)	C25—C26	1.518 (4)
C8—H8A	0.9300	C26—O1	1.222 (3)
C9—C12	1.383 (4)	C26—O2	1.264 (3)
C9—N1	1.390 (4)	C27—C28	1.396 (4)
C9—C10	1.398 (4)	C27—H27A	0.9300
C10—C14	1.372 (4)	C28—C29	1.504 (4)
C10—N2	1.374 (4)	C29—O3	1.256 (3)
C11—C12	1.370 (5)	C29—O4	1.273 (3)
C11—C13	1.405 (5)	N1—Cd	2.319 (3)
C11—H11A	0.9300	N2—H2A	0.8600
C12—H12A	0.9300	N3—Cd	2.321 (2)
C13—C14	1.359 (5)	N4—H4A	0.8600
C13—H13A	0.9300	N5—Cd	2.334 (2)
C14—H14A	0.9300	N6—H6A	0.8600
C15—N5	1.307 (4)	O1—Cd	2.733 (3)
C15—N6	1.342 (4)	O2—Cd	2.363 (2)
C15—H15A	0.9300	O3—Cd^i	2.414 (2)
C16—C18	1.380 (4)	O4—Cd^i	2.5500 (19)
C16—C17	1.389 (4)	Cd—O3^ii	2.414 (2)
C16—N5	1.393 (4)	Cd—O4^ii	2.5500 (19)
C17—N6	1.368 (4)
N3—C1—N4	113.8 (3)	C27—C22—H22A	120.5
N3—C1—H1A	123.1	C24—C23—C22	120.6 (3)
N4—C1—H1A	123.1	C24—C23—H23A	119.7
C4—C2—C3	117.6 (3)	C22—C23—H23A	119.7
C4—C2—H2B	121.2	C23—C24—C25	121.2 (3)
C3—C2—H2B	121.2	C23—C24—H24A	119.4
N3—C3—C2	130.2 (3)	C25—C24—H24A	119.4
N3—C3—C5	109.1 (3)	C24—C25—C28	118.9 (3)
C2—C3—C5	120.7 (3)	C24—C25—C26	117.1 (3)
C2—C4—C7	121.5 (4)	C28—C25—C26	123.8 (3)
C2—C4—H4B	119.3	O1—C26—O2	123.2 (3)
C7—C4—H4B	119.3	O1—C26—C25	119.7 (3)
N4—C5—C6	133.4 (3)	O2—C26—C25	116.9 (3)
N4—C5—C3	105.1 (3)	C22—C27—C28	121.6 (3)
C6—C5—C3	121.5 (3)	C22—C27—H27A	119.2
C7—C6—C5	116.9 (4)	C28—C27—H27A	119.2
C7—C6—H6B	121.5	C27—C28—C25	118.7 (3)
C5—C6—H6B	121.5	C27—C28—C29	118.9 (3)
C6—C7—C4	121.8 (4)	C25—C28—C29	122.3 (3)
C6—C7—H7A	119.1	O3—C29—O4	122.4 (3)
C4—C7—H7A	119.1	O3—C29—C28	118.7 (3)
N1—C8—N2	113.5 (3)	O4—C29—C28	118.8 (3)
N1—C8—H8A	123.3	C8—N1—C9	104.4 (3)
N2—C8—H8A	123.3	C8—N1—Cd	122.1 (2)
C12—C9—N1	131.0 (3)	C9—N1—Cd	133.6 (2)
C12—C9—C10	119.4 (3)	C8—N2—C10	107.5 (3)
N1—C9—C10	109.6 (3)	C8—N2—H2A	126.3
C14—C10—N2	131.9 (3)	C10—N2—H2A	126.3
C14—C10—C9	123.1 (3)	C1—N3—C3	104.5 (3)
N2—C10—C9	105.1 (3)	C1—N3—Cd	122.1 (2)
C12—C11—C13	121.0 (4)	C3—N3—Cd	131.51 (19)
C12—C11—H11A	119.5	C1—N4—C5	107.6 (3)
C13—C11—H11A	119.5	C1—N4—H4A	126.2
C11—C12—C9	118.1 (3)	C5—N4—H4A	126.2
C11—C12—H12A	121.0	C15—N5—C16	104.8 (3)
C9—C12—H12A	121.0	C15—N5—Cd	125.1 (3)
C14—C13—C11	121.9 (4)	C16—N5—Cd	129.9 (2)
C14—C13—H13A	119.1	C15—N6—C17	107.9 (3)
C11—C13—H13A	119.1	C15—N6—H6A	126.0
C13—C14—C10	116.6 (4)	C17—N6—H6A	126.0
C13—C14—H14A	121.7	C26—O1—Cd	84.6 (2)
C10—C14—H14A	121.7	C26—O2—Cd	101.17 (19)
N5—C15—N6	112.8 (4)	C29—O3—Cd^i	95.57 (18)
N5—C15—H15A	123.6	C29—O4—Cd^i	88.88 (16)
N6—C15—H15A	123.6	N1—Cd—N3	177.04 (9)
C18—C16—C17	120.3 (4)	N1—Cd—N5	90.13 (9)
C18—C16—N5	130.1 (3)	N3—Cd—N5	89.16 (9)
C17—C16—N5	109.6 (3)	N1—Cd—O2	91.39 (8)
N6—C17—C20	132.6 (4)	N3—Cd—O2	91.11 (8)
N6—C17—C16	104.9 (4)	N5—Cd—O2	136.47 (8)
C20—C17—C16	122.5 (4)	N1—Cd—O3^ii	88.68 (9)
C16—C18—C19	117.4 (3)	N3—Cd—O3^ii	88.44 (9)
C16—C18—H18A	121.3	N5—Cd—O3^ii	89.93 (8)
C19—C18—H18A	121.3	O2—Cd—O3^ii	133.59 (7)
C21—C19—C18	120.2 (4)	N1—Cd—O4^ii	88.93 (8)
C21—C19—H19A	119.9	N3—Cd—O4^ii	89.89 (8)
C18—C19—H19A	119.9	N5—Cd—O4^ii	142.88 (8)
C21—C20—C17	116.3 (4)	O2—Cd—O4^ii	80.66 (7)
C21—C20—H20A	121.9	O3^ii—Cd—O4^ii	52.94 (6)
C17—C20—H20A	121.9	N1—Cd—O1	98.13 (9)
C20—C21—C19	123.3 (4)	N3—Cd—O1	84.70 (9)
C20—C21—H21A	118.4	N5—Cd—O1	86.55 (8)
C19—C21—H21A	118.4	O2—Cd—O1	50.20 (6)
C23—C22—C27	119.0 (3)	O3^ii—Cd—O1	172.33 (8)
C23—C22—H22A	120.5	O4^ii—Cd—O1	130.28 (6)

Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −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
N2—H2A···O4^iii	0.86	2.13	2.849 (3)	141
N4—H4A···O2^i	0.86	1.99	2.756 (3)	148

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