catena-Poly[bis­[[4-(1H-1,3,7,8-tetra­azacyclo­penta­[l]phenanthren-2-yl)phenol-κ2N7,N8]cadmium(II)]-di-μ3-benzene-1,3-dicarboxyl­ato-κ4O:O′:O′′,O′′′]

Che, G.-B.; Liu, C.-B.; Cui, Y.-C.; Li, C.-B.

doi:10.1107/S1600536806018654

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catena-Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-κ²N⁷,N⁸]cadmium(II)]-di-μ₃-benzene-1,3-dicarboxylato-κ⁴O:O′:O′′,O′′′]

G.-B. Che, C.-B. Liu, Y.-C. Cui and C.-B. Li

In the title compound, [Cd₂(C₈H₄O₄)₂(C₁₉H₁₂N₄O)₂]_n, each Cd atom is six-coordinated by two N atoms from the substituted phenanthroline ligand and four O atoms from three different benzene-1,3-dicarboxylate (m-BDC) ligands. Pairs of Cd atoms with two carboxylate bridges form a dimeric unit with twofold rotation symmetry, and these dimeric units are further bridged by m-BDC ligands to form a double-chain structure. Furthermore, neighbouring double-chain polymers are interdigitated, leading to a two-dimensional supramolecular structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806018654/hy2003sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806018654/hy2003Isup2.hkl Contains datablock I

CCDC reference: 298961

checkCIF report

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.004 Å
R factor = 0.030
wR factor = 0.073
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.13
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.41 Ratio

   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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol- κ²N⁷,N⁸]cadmium(II)]-di-µ₃-benzene-1,3-dicarboxylato- κ⁴O:O':O'',O'''] top

Crystal data top

[Cd₂(C₈H₄O₄)₂(C₁₉H₁₂N₄O)₂]	F(000) = 2352
M_r = 1177.70	D_x = 1.755 Mg m⁻³
Monoclinic, C2/c	Melting point: not measured K
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 15.1504 (12) Å	Cell parameters from 4256 reflections
b = 16.5593 (13) Å	θ = 1.9–25.7°
c = 18.9423 (15) Å	µ = 1.03 mm⁻¹
β = 110.274 (1)°	T = 292 K
V = 4457.8 (6) Å³	Block, yellow
Z = 4	0.26 × 0.18 × 0.12 mm

Data collection top

Bruker APEX CCD area-detector diffractometer	4256 independent reflections
Radiation source: fine-focus sealed tube	3658 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
φ and ω scans	θ_max = 25.7°, θ_min = 1.9°
Absorption correction: multi-scan (SAINT; Bruker, 1998)	h = −18→18
T_min = 0.805, T_max = 0.882	k = −20→19
11050 measured reflections	l = −23→20

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.073	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.0396P)² + 2.4711P] where P = (F_o² + 2F_c²)/3
4256 reflections	(Δ/σ)_max = 0.002
334 parameters	Δρ_max = 0.57 e Å⁻³
0 restraints	Δρ_min = −0.27 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	0.62573 (19)	0.05553 (15)	0.83652 (15)	0.0297 (6)
C2	0.67704 (19)	−0.00042 (15)	0.90018 (14)	0.0277 (6)
C3	0.7602 (2)	−0.03713 (17)	0.90143 (16)	0.0364 (7)
H3	0.7830	−0.0279	0.8625	0.044*
C4	0.8091 (2)	−0.0874 (2)	0.96048 (17)	0.0453 (8)
H4	0.8653	−0.1108	0.9616	0.054*
C5	0.7745 (2)	−0.10280 (19)	1.01761 (16)	0.0396 (7)
H5	0.8077	−0.1364	1.0573	0.048*
C6	0.69028 (18)	−0.06839 (16)	1.01604 (14)	0.0291 (6)
C7	0.64161 (18)	−0.01679 (15)	0.95750 (15)	0.0281 (6)
H7	0.5855	0.0067	0.9566	0.034*
C8	0.65092 (19)	−0.09066 (15)	1.07595 (14)	0.0281 (6)
C9	0.7064 (2)	0.25477 (17)	0.82985 (16)	0.0393 (7)
H9	0.7281	0.2048	0.8513	0.047*
C10	0.7417 (2)	0.32380 (18)	0.87160 (17)	0.0445 (8)
H10	0.7854	0.3196	0.9201	0.053*
C11	0.7119 (2)	0.39789 (17)	0.84096 (16)	0.0382 (7)
H11	0.7354	0.4447	0.8682	0.046*
C12	0.64514 (18)	0.40270 (15)	0.76779 (14)	0.0275 (6)
C13	0.60779 (18)	0.47501 (15)	0.72908 (15)	0.0279 (6)
C14	0.53903 (19)	0.47674 (15)	0.65818 (15)	0.0298 (6)
C15	0.50392 (18)	0.40373 (15)	0.61894 (15)	0.0288 (6)
C16	0.4353 (2)	0.40031 (17)	0.54623 (16)	0.0385 (7)
H16	0.4090	0.4475	0.5211	0.046*
C17	0.4079 (2)	0.32692 (19)	0.51310 (17)	0.0464 (8)
H17	0.3628	0.3236	0.4652	0.056*
C18	0.4483 (2)	0.25706 (18)	0.55187 (16)	0.0426 (7)
H18	0.4289	0.2073	0.5289	0.051*
C19	0.54081 (18)	0.33052 (15)	0.65412 (15)	0.0267 (6)
C20	0.61180 (18)	0.32945 (15)	0.72961 (15)	0.0275 (6)
C21	0.57072 (19)	0.59927 (16)	0.69001 (15)	0.0300 (6)
C22	0.57044 (19)	0.68879 (16)	0.68957 (15)	0.0331 (6)
C23	0.6223 (2)	0.73441 (17)	0.75144 (16)	0.0379 (7)
H23	0.6583	0.7087	0.7957	0.046*
C24	0.6209 (2)	0.81790 (18)	0.74783 (17)	0.0434 (8)
H24	0.6553	0.8481	0.7897	0.052*
C25	0.5684 (2)	0.85625 (17)	0.68195 (18)	0.0472 (8)
C26	0.5154 (2)	0.81163 (18)	0.61988 (18)	0.0480 (8)
H26	0.4797	0.8374	0.5756	0.058*
C27	0.5163 (2)	0.72843 (17)	0.62455 (17)	0.0416 (7)
H27	0.4798	0.6984	0.5833	0.050*
N1	0.51325 (16)	0.25848 (13)	0.62015 (12)	0.0330 (5)
N2	0.64291 (16)	0.25659 (13)	0.76073 (12)	0.0310 (5)
N3	0.51608 (16)	0.55515 (13)	0.63400 (13)	0.0334 (5)
N4	0.62673 (16)	0.55486 (12)	0.74899 (12)	0.0310 (5)
H4A	0.6661	0.5730	0.7905	0.037*
O1	0.64743 (15)	0.05150 (11)	0.77757 (11)	0.0387 (5)
O2	0.56837 (14)	0.10436 (12)	0.84504 (11)	0.0408 (5)
O3	0.70764 (13)	−0.11259 (12)	1.14008 (10)	0.0370 (5)
O4	0.56445 (14)	−0.08978 (12)	1.06170 (11)	0.0399 (5)
O5	0.5652 (2)	0.93790 (13)	0.67442 (14)	0.0774 (9)
H5A	0.5984	0.9587	0.7140	0.116*
Cd1	0.583735 (13)	0.141593 (11)	0.684764 (10)	0.02822 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0337 (15)	0.0268 (13)	0.0279 (15)	−0.0060 (11)	0.0096 (12)	−0.0005 (11)
C2	0.0325 (15)	0.0279 (13)	0.0223 (14)	−0.0014 (11)	0.0089 (11)	−0.0008 (11)
C3	0.0352 (16)	0.0476 (17)	0.0299 (15)	0.0025 (13)	0.0158 (13)	0.0046 (13)
C4	0.0345 (17)	0.064 (2)	0.0392 (18)	0.0187 (15)	0.0157 (14)	0.0120 (15)
C5	0.0359 (17)	0.0491 (18)	0.0313 (16)	0.0094 (14)	0.0084 (13)	0.0095 (14)
C6	0.0313 (15)	0.0307 (14)	0.0238 (14)	−0.0026 (11)	0.0076 (11)	−0.0011 (11)
C7	0.0279 (14)	0.0291 (13)	0.0270 (14)	0.0008 (11)	0.0092 (11)	−0.0013 (11)
C8	0.0357 (16)	0.0235 (13)	0.0243 (14)	−0.0006 (11)	0.0094 (12)	−0.0010 (10)
C9	0.0444 (18)	0.0329 (15)	0.0313 (16)	−0.0006 (13)	0.0012 (13)	0.0066 (13)
C10	0.051 (2)	0.0401 (17)	0.0283 (16)	−0.0014 (14)	−0.0035 (14)	0.0049 (13)
C11	0.0432 (18)	0.0347 (15)	0.0298 (16)	−0.0072 (13)	0.0038 (13)	−0.0047 (13)
C12	0.0285 (14)	0.0294 (14)	0.0241 (14)	−0.0013 (11)	0.0086 (11)	−0.0001 (11)
C13	0.0307 (15)	0.0254 (13)	0.0280 (14)	−0.0022 (11)	0.0108 (11)	−0.0006 (11)
C14	0.0300 (15)	0.0281 (14)	0.0312 (15)	−0.0005 (11)	0.0106 (12)	0.0032 (12)
C15	0.0306 (15)	0.0296 (14)	0.0257 (14)	−0.0027 (11)	0.0092 (11)	0.0004 (11)
C16	0.0414 (17)	0.0366 (16)	0.0305 (16)	0.0026 (13)	0.0035 (13)	0.0034 (13)
C17	0.0481 (19)	0.0439 (17)	0.0313 (16)	−0.0021 (15)	−0.0065 (14)	−0.0037 (14)
C18	0.0487 (19)	0.0379 (16)	0.0304 (16)	−0.0067 (14)	−0.0001 (14)	−0.0061 (13)
C19	0.0277 (14)	0.0284 (13)	0.0251 (14)	−0.0054 (11)	0.0105 (11)	−0.0016 (11)
C20	0.0286 (14)	0.0268 (13)	0.0265 (14)	−0.0011 (11)	0.0090 (11)	0.0026 (11)
C21	0.0325 (15)	0.0257 (14)	0.0301 (15)	0.0009 (11)	0.0087 (12)	0.0031 (11)
C22	0.0374 (16)	0.0281 (14)	0.0325 (16)	0.0021 (11)	0.0106 (13)	−0.0006 (12)
C23	0.0449 (18)	0.0334 (15)	0.0292 (15)	0.0068 (13)	0.0048 (13)	0.0025 (12)
C24	0.056 (2)	0.0334 (16)	0.0338 (17)	−0.0008 (14)	0.0070 (15)	−0.0081 (13)
C25	0.067 (2)	0.0249 (15)	0.045 (2)	0.0081 (14)	0.0131 (17)	0.0002 (13)
C26	0.064 (2)	0.0352 (17)	0.0337 (17)	0.0104 (15)	0.0022 (15)	0.0060 (14)
C27	0.0494 (19)	0.0345 (16)	0.0320 (16)	0.0014 (13)	0.0026 (14)	−0.0027 (13)
N1	0.0392 (14)	0.0288 (12)	0.0282 (12)	−0.0034 (10)	0.0079 (10)	−0.0008 (10)
N2	0.0354 (13)	0.0277 (12)	0.0275 (12)	−0.0019 (10)	0.0078 (10)	0.0022 (10)
N3	0.0348 (13)	0.0298 (12)	0.0311 (13)	0.0026 (10)	0.0058 (11)	0.0018 (10)
N4	0.0359 (13)	0.0257 (11)	0.0260 (12)	−0.0032 (9)	0.0039 (10)	−0.0034 (9)
O1	0.0566 (13)	0.0359 (11)	0.0270 (10)	0.0077 (9)	0.0187 (10)	0.0072 (9)
O2	0.0397 (12)	0.0378 (11)	0.0463 (13)	0.0107 (9)	0.0166 (10)	0.0075 (10)
O3	0.0400 (12)	0.0476 (11)	0.0196 (10)	−0.0019 (9)	0.0057 (8)	0.0056 (9)
O4	0.0339 (12)	0.0538 (13)	0.0340 (11)	0.0049 (9)	0.0144 (9)	0.0096 (9)
O5	0.125 (2)	0.0263 (12)	0.0549 (16)	0.0104 (13)	−0.0024 (16)	−0.0005 (11)
Cd1	0.03519 (13)	0.02613 (12)	0.02329 (12)	−0.00058 (8)	0.01006 (9)	0.00016 (8)

Geometric parameters (Å, º) top

C1—O2	1.238 (3)	C17—C18	1.393 (4)
C1—O1	1.270 (3)	C17—H17	0.9300
C1—C2	1.506 (4)	C18—N1	1.327 (3)
C2—C3	1.391 (4)	C18—H18	0.9300
C2—C7	1.394 (4)	C19—N1	1.351 (3)
C3—C4	1.385 (4)	C19—C20	1.462 (4)
C3—H3	0.9300	C20—N2	1.354 (3)
C4—C5	1.380 (4)	C21—N3	1.318 (3)
C4—H4	0.9300	C21—N4	1.361 (3)
C5—C6	1.388 (4)	C21—C22	1.482 (4)
C5—H5	0.9300	C22—C27	1.386 (4)
C6—C7	1.392 (4)	C22—C23	1.387 (4)
C6—C8	1.499 (4)	C23—C24	1.384 (4)
C7—H7	0.9300	C23—H23	0.9300
C8—O4	1.243 (3)	C24—C25	1.381 (4)
C8—O3	1.274 (3)	C24—H24	0.9300
C9—N2	1.329 (3)	C25—O5	1.359 (3)
C9—C10	1.388 (4)	C25—C26	1.385 (4)
C9—H9	0.9300	C26—C27	1.380 (4)
C10—C11	1.366 (4)	C26—H26	0.9300
C10—H10	0.9300	C27—H27	0.9300
C11—C12	1.407 (4)	N1—Cd1	2.341 (2)
C11—H11	0.9300	N2—Cd1	2.368 (2)
C12—C20	1.413 (4)	N4—H4A	0.8600
C12—C13	1.416 (4)	O1—Cd1	2.2520 (18)
C13—N4	1.378 (3)	O2—Cd1ⁱ	2.2600 (19)
C13—C14	1.386 (4)	O3—Cd1ⁱⁱ	2.3605 (19)
C14—N3	1.381 (3)	O4—Cd1ⁱⁱ	2.4049 (19)
C14—C15	1.422 (4)	O5—H5A	0.8200
C15—C19	1.403 (4)	Cd1—O2ⁱ	2.2600 (19)
C15—C16	1.410 (4)	Cd1—O3ⁱⁱⁱ	2.3605 (19)
C16—C17	1.365 (4)	Cd1—O4ⁱⁱⁱ	2.4049 (19)
C16—H16	0.9300

O2—C1—O1	123.8 (2)	N1—C19—C15	122.0 (2)
O2—C1—C2	119.2 (2)	N1—C19—C20	117.1 (2)
O1—C1—C2	116.9 (2)	C15—C19—C20	120.8 (2)
C3—C2—C7	119.5 (2)	N2—C20—C12	122.2 (2)
C3—C2—C1	119.7 (2)	N2—C20—C19	117.6 (2)
C7—C2—C1	120.8 (2)	C12—C20—C19	120.1 (2)
C4—C3—C2	120.3 (3)	N3—C21—N4	113.6 (2)
C4—C3—H3	119.9	N3—C21—C22	123.4 (2)
C2—C3—H3	119.9	N4—C21—C22	123.0 (2)
C5—C4—C3	120.1 (3)	C27—C22—C23	118.7 (3)
C5—C4—H4	119.9	C27—C22—C21	118.6 (2)
C3—C4—H4	119.9	C23—C22—C21	122.7 (2)
C4—C5—C6	120.2 (3)	C24—C23—C22	120.5 (3)
C4—C5—H5	119.9	C24—C23—H23	119.7
C6—C5—H5	119.9	C22—C23—H23	119.7
C5—C6—C7	119.9 (2)	C25—C24—C23	119.9 (3)
C5—C6—C8	119.1 (2)	C25—C24—H24	120.1
C7—C6—C8	120.9 (2)	C23—C24—H24	120.1
C6—C7—C2	119.9 (2)	O5—C25—C24	122.7 (3)
C6—C7—H7	120.0	O5—C25—C26	116.9 (3)
C2—C7—H7	120.0	C24—C25—C26	120.3 (3)
O4—C8—O3	121.5 (2)	C27—C26—C25	119.2 (3)
O4—C8—C6	119.9 (2)	C27—C26—H26	120.4
O3—C8—C6	118.6 (2)	C25—C26—H26	120.4
O4—C8—Cd1ⁱⁱ	61.75 (14)	C26—C27—C22	121.3 (3)
O3—C8—Cd1ⁱⁱ	59.78 (14)	C26—C27—H27	119.4
C6—C8—Cd1ⁱⁱ	176.10 (18)	C22—C27—H27	119.4
N2—C9—C10	123.2 (3)	C18—N1—C19	118.8 (2)
N2—C9—H9	118.4	C18—N1—Cd1	123.03 (19)
C10—C9—H9	118.4	C19—N1—Cd1	118.13 (17)
C11—C10—C9	119.5 (3)	C9—N2—C20	118.2 (2)
C11—C10—H10	120.3	C9—N2—Cd1	124.94 (18)
C9—C10—H10	120.3	C20—N2—Cd1	116.79 (17)
C10—C11—C12	119.3 (3)	C21—N3—C14	103.8 (2)
C10—C11—H11	120.4	C21—N4—C13	106.4 (2)
C12—C11—H11	120.4	C21—N4—H4A	126.8
C11—C12—C20	117.6 (2)	C13—N4—H4A	126.8
C11—C12—C13	125.5 (2)	C1—O1—Cd1	118.68 (17)
C20—C12—C13	117.0 (2)	C1—O2—Cd1ⁱ	147.87 (19)
N4—C13—C14	105.1 (2)	C8—O3—Cd1ⁱⁱ	92.43 (16)
N4—C13—C12	131.5 (2)	C8—O4—Cd1ⁱⁱ	91.17 (16)
C14—C13—C12	123.4 (2)	C25—O5—H5A	109.5
N3—C14—C13	111.1 (2)	O1—Cd1—O2ⁱ	97.95 (8)
N3—C14—C15	128.3 (2)	O1—Cd1—N1	161.88 (7)
C13—C14—C15	120.6 (2)	O2ⁱ—Cd1—N1	81.61 (8)
C19—C15—C16	117.8 (2)	O1—Cd1—O3ⁱⁱⁱ	88.06 (7)
C19—C15—C14	118.1 (2)	O2ⁱ—Cd1—O3ⁱⁱⁱ	136.35 (7)
C16—C15—C14	124.1 (2)	N1—Cd1—O3ⁱⁱⁱ	104.84 (7)
C17—C16—C15	119.3 (3)	O1—Cd1—N2	95.09 (7)
C17—C16—H16	120.4	O2ⁱ—Cd1—N2	120.65 (7)
C15—C16—H16	120.4	N1—Cd1—N2	70.17 (8)
C16—C17—C18	119.3 (3)	O3ⁱⁱⁱ—Cd1—N2	101.59 (7)
C16—C17—H17	120.4	O1—Cd1—O4ⁱⁱⁱ	113.30 (7)
C18—C17—H17	120.4	O2ⁱ—Cd1—O4ⁱⁱⁱ	83.66 (7)
N1—C18—C17	122.8 (3)	N1—Cd1—O4ⁱⁱⁱ	84.72 (7)
N1—C18—H18	118.6	O3ⁱⁱⁱ—Cd1—O4ⁱⁱⁱ	54.86 (6)
C17—C18—H18	118.6	N2—Cd1—O4ⁱⁱⁱ	140.29 (7)

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

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