catena-Poly[[[cis-diaqua­(2,2′-bipyridine)cadmium(II)]-μ-3-sulfonatobenzoato] monohydrate]

The title complex, {[Cd(C₇H₄O₅S)(C₁₀H₈N₂)(H₂O)₂]·H₂O}_n, which was obtained by hydro­thermal synthesis, forms a one-dimensional zigzag chain. The coordination polyhedron of the Cd^II atom is a distorted octa­hedron completed by four O atoms from two water mol­ecules and two 3-sulfonatobenzoate ligands, and two N atoms from 2,2′-bipyridine. O—H...O hydrogen bonds give rise to a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.017 Å
• R factor = 0.063
• wR factor = 0.142
• Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.09
           From the CIF: _reflns_number_total               3294
           Count of symmetry unique reflns         1688
           Completeness (_total/calc)            195.14%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1606
           Fraction of Friedel pairs measured     0.951
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

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: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[[cis-diaqua(2,2'-bipyridine)cadmium(II)]-µ-3-sulfonatobenzoato] monohydrate]

Crystal data

[Cd(C7H4O5S)(C10H8N2)(H2O)2]·H2O	F(000) = 1048
Mr = 522.79	Dx = 1.832 Mg m^−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 1377 reflections
a = 8.0131 (16) Å	θ = 2.7–20.6°
b = 29.833 (6) Å	µ = 1.31 mm^−1
c = 8.4860 (17) Å	T = 295 K
β = 110.914 (3)°	Block, colorless
V = 1895.0 (7) Å^3	0.19 × 0.04 × 0.03 mm
Z = 4

Data collection

Bruker APEX area-detector diffractometer	3294 independent reflections
Radiation source: fine-focus sealed tube	2603 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.055
φ and ω scans	θmax = 25.1°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −9→9
Tmin = 0.789, Tmax = 0.962	k = −35→35
6663 measured reflections	l = −10→10

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.063	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.142	w = 1/[σ^2(Fo^2) + (0.0758P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.001
3294 reflections	Δρmax = 0.98 e Å^−3
280 parameters	Δρmin = −0.90 e Å^−3
15 restraints	Absolute structure: Flack (1983), 1606 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.01 (6)

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
Cd1	0.99991 (12)	0.89549 (2)	1.00019 (12)	0.0434 (2)
S1	0.6015 (3)	0.85651 (10)	1.0146 (3)	0.0392 (6)
N1	1.0050 (11)	0.8467 (3)	0.7988 (11)	0.038 (2)
N2	0.8037 (11)	0.9204 (3)	0.7436 (11)	0.037 (2)
O1	0.7942 (9)	0.8504 (3)	1.0665 (9)	0.049 (2)
O2	0.5252 (10)	0.8281 (3)	1.1038 (9)	0.053 (2)
O3	0.5544 (9)	0.9035 (2)	1.0163 (11)	0.050 (2)
O4	0.1414 (11)	0.9107 (3)	0.4155 (10)	0.049 (2)
O5	0.1874 (10)	0.8655 (3)	0.2284 (9)	0.056 (2)
O6	1.2295 (12)	0.9411 (3)	0.9788 (11)	0.056 (2)
O7	0.9106 (11)	0.9497 (3)	1.1435 (10)	0.053 (2)
O8	0.1668 (17)	0.9718 (3)	0.6675 (13)	0.083 (3)
C1	0.5164 (14)	0.8385 (3)	0.8033 (13)	0.034 (2)
C2	0.5728 (16)	0.7978 (4)	0.7641 (15)	0.048 (3)
H2	0.6526	0.7803	0.8483	0.058*
C3	0.5098 (15)	0.7830 (4)	0.5985 (15)	0.051 (3)
H3	0.5466	0.7555	0.5711	0.061*
C4	0.3948 (14)	0.8088 (4)	0.4768 (13)	0.042 (3)
H4	0.3537	0.7987	0.3657	0.050*
C5	0.3371 (12)	0.8495 (4)	0.5136 (12)	0.038 (3)
C6	0.3993 (13)	0.8650 (4)	0.6805 (12)	0.035 (2)
H6	0.3624	0.8926	0.7076	0.043*
C7	0.2122 (15)	0.8784 (5)	0.3774 (16)	0.033 (3)
C8	1.0985 (14)	0.8090 (4)	0.8283 (14)	0.048 (3)
H8	1.1781	0.8040	0.9375	0.057*
C9	1.0868 (14)	0.7776 (4)	0.7130 (17)	0.053 (3)
H9	1.1525	0.7513	0.7440	0.063*
C10	0.9807 (16)	0.7841 (4)	0.5531 (16)	0.054 (3)
H10	0.9739	0.7629	0.4707	0.065*
C11	0.8796 (15)	0.8237 (4)	0.5119 (15)	0.052 (3)
H11	0.8032	0.8291	0.4019	0.062*
C12	0.8959 (14)	0.8538 (3)	0.6362 (13)	0.036 (2)
C13	0.785 (2)	0.8957 (4)	0.6109 (18)	0.037 (4)
C14	0.6671 (16)	0.9082 (4)	0.4518 (14)	0.047 (3)
H14	0.6582	0.8909	0.3581	0.056*
C15	0.5671 (15)	0.9448 (4)	0.4335 (15)	0.047 (3)
H15	0.4860	0.9527	0.3279	0.056*
C16	0.5843 (16)	0.9703 (4)	0.5697 (16)	0.055 (3)
H16	0.5163	0.9962	0.5594	0.067*
C17	0.7050 (16)	0.9573 (3)	0.7242 (14)	0.046 (3)
H17	0.7180	0.9750	0.8182	0.055*
H6A	1.213 (12)	0.946 (4)	0.876 (4)	0.080*
H6B	1.323 (7)	0.925 (3)	1.023 (13)	0.080*
H7A	0.965 (15)	0.944 (3)	1.247 (3)	0.080*
H7B	0.909 (17)	0.9776 (7)	1.125 (11)	0.080*
H8A	0.19 (2)	0.950 (2)	0.614 (16)	0.080*
H8B	0.197 (19)	0.9960 (18)	0.632 (16)	0.080*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0354 (4)	0.0539 (5)	0.0290 (3)	−0.0025 (5)	−0.0029 (3)	−0.0018 (6)
S1	0.0312 (14)	0.0526 (18)	0.0275 (14)	−0.0005 (12)	0.0029 (11)	0.0035 (12)
N1	0.024 (4)	0.040 (5)	0.042 (5)	−0.008 (4)	0.002 (4)	0.000 (4)
N2	0.034 (5)	0.026 (5)	0.043 (5)	0.002 (4)	0.004 (4)	0.000 (4)
O1	0.025 (4)	0.065 (5)	0.045 (4)	−0.003 (4)	−0.002 (3)	0.003 (4)
O2	0.053 (5)	0.081 (6)	0.015 (4)	−0.018 (4)	−0.001 (4)	−0.005 (4)
O3	0.045 (6)	0.047 (5)	0.042 (5)	0.000 (3)	−0.006 (5)	−0.002 (4)
O4	0.046 (6)	0.051 (5)	0.040 (5)	0.005 (4)	0.002 (4)	−0.005 (4)
O5	0.037 (5)	0.092 (7)	0.031 (4)	0.016 (4)	0.004 (4)	−0.003 (4)
O6	0.056 (6)	0.051 (5)	0.057 (6)	−0.007 (4)	0.014 (5)	0.004 (4)
O7	0.056 (5)	0.055 (5)	0.039 (5)	0.008 (4)	0.007 (4)	0.002 (4)
O8	0.106 (8)	0.068 (6)	0.072 (7)	0.023 (7)	0.029 (6)	0.009 (6)
C1	0.038 (6)	0.028 (6)	0.028 (6)	0.004 (5)	0.004 (5)	0.002 (4)
C2	0.043 (7)	0.056 (8)	0.045 (7)	0.000 (6)	0.017 (6)	0.001 (6)
C3	0.041 (7)	0.052 (8)	0.056 (7)	0.011 (6)	0.013 (6)	−0.010 (6)
C4	0.036 (6)	0.048 (7)	0.034 (6)	−0.003 (6)	0.003 (5)	−0.005 (5)
C5	0.016 (5)	0.060 (8)	0.033 (6)	−0.009 (5)	0.003 (5)	−0.003 (5)
C6	0.026 (5)	0.048 (6)	0.031 (6)	0.000 (5)	0.008 (5)	−0.004 (5)
C7	0.016 (6)	0.052 (8)	0.029 (7)	−0.004 (6)	0.005 (5)	−0.010 (6)
C8	0.027 (6)	0.067 (9)	0.042 (7)	−0.002 (6)	0.003 (5)	0.010 (6)
C9	0.024 (6)	0.044 (7)	0.073 (9)	0.001 (5)	−0.003 (6)	0.004 (6)
C10	0.041 (7)	0.057 (8)	0.070 (10)	−0.001 (6)	0.027 (7)	−0.022 (6)
C11	0.033 (6)	0.064 (9)	0.048 (7)	0.003 (6)	0.002 (5)	−0.016 (6)
C12	0.037 (6)	0.032 (6)	0.039 (6)	−0.004 (5)	0.014 (5)	0.009 (5)
C13	0.037 (8)	0.046 (9)	0.029 (7)	−0.010 (6)	0.012 (6)	0.004 (5)
C14	0.042 (7)	0.054 (8)	0.033 (6)	0.000 (6)	0.000 (5)	0.004 (5)
C15	0.033 (6)	0.053 (8)	0.036 (6)	−0.001 (6)	−0.009 (5)	0.009 (6)
C16	0.041 (7)	0.047 (8)	0.061 (8)	0.001 (6)	−0.003 (6)	0.011 (6)
C17	0.063 (8)	0.025 (6)	0.043 (6)	0.002 (5)	0.011 (6)	−0.009 (5)

Geometric parameters (Å, º)

Cd1—O1	2.346 (8)	C2—H2	0.9300
Cd1—O5^i	2.174 (8)	C3—C4	1.351 (15)
Cd1—O6	2.347 (9)	C3—H3	0.9300
Cd1—O7	2.287 (8)	C4—C5	1.376 (15)
Cd1—N1	2.256 (9)	C4—H4	0.9300
Cd1—N2	2.307 (9)	C5—C6	1.401 (14)
S1—O1	1.458 (8)	C5—C7	1.501 (18)
S1—O2	1.414 (8)	C6—H6	0.9300
S1—O3	1.452 (8)	C8—C9	1.333 (16)
S1—C1	1.759 (10)	C8—H8	0.9300
N1—C8	1.326 (14)	C9—C10	1.334 (17)
N1—C12	1.361 (14)	C9—H9	0.9300
N2—C13	1.309 (16)	C10—C11	1.403 (16)
N2—C17	1.332 (13)	C10—H10	0.9300
O4—C7	1.219 (15)	C11—C12	1.356 (15)
O5—C7	1.267 (14)	C11—H11	0.9300
O5—Cd1^ii	2.174 (8)	C12—C13	1.502 (16)
O6—H6A	0.85 (5)	C13—C14	1.395 (18)
O6—H6B	0.86 (8)	C14—C15	1.329 (15)
O7—H7A	0.85 (4)	C14—H14	0.9300
O7—H7B	0.85 (3)	C15—C16	1.350 (17)
O8—H8A	0.85 (11)	C15—H15	0.9300
O8—H8B	0.85 (10)	C16—C17	1.378 (16)
C1—C6	1.376 (14)	C16—H16	0.9300
C1—C2	1.378 (14)	C17—H17	0.9300
C2—C3	1.384 (16)
O5^i—Cd1—N1	102.5 (3)	C2—C3—H3	120.1
O5^i—Cd1—O7	93.7 (3)	C3—C4—C5	121.4 (10)
N1—Cd1—O7	162.3 (3)	C3—C4—H4	119.3
O5^i—Cd1—N2	174.0 (3)	C5—C4—H4	119.3
N1—Cd1—N2	71.5 (3)	C4—C5—C6	119.6 (10)
O7—Cd1—N2	92.1 (3)	C4—C5—C7	121.2 (10)
O5^i—Cd1—O1	82.6 (3)	C6—C5—C7	119.2 (11)
N1—Cd1—O1	90.9 (3)	C1—C6—C5	118.5 (10)
O7—Cd1—O1	84.1 (3)	C1—C6—H6	120.8
N2—Cd1—O1	96.4 (3)	C5—C6—H6	120.8
O5^i—Cd1—O6	89.7 (3)	O4—C7—O5	125.6 (12)
N1—Cd1—O6	95.1 (3)	O4—C7—C5	119.7 (11)
O7—Cd1—O6	91.9 (3)	O5—C7—C5	114.7 (11)
N2—Cd1—O6	91.7 (3)	N1—C8—C9	124.8 (11)
O1—Cd1—O6	171.2 (3)	N1—C8—H8	117.6
O2—S1—O3	114.2 (6)	C9—C8—H8	117.6
O2—S1—O1	112.1 (5)	C8—C9—C10	119.8 (11)
O3—S1—O1	111.6 (5)	C8—C9—H9	120.1
O2—S1—C1	106.1 (5)	C10—C9—H9	120.1
O3—S1—C1	107.3 (5)	C9—C10—C11	118.6 (11)
O1—S1—C1	104.7 (5)	C9—C10—H10	120.7
C8—N1—C12	116.1 (10)	C11—C10—H10	120.7
C8—N1—Cd1	124.5 (7)	C12—C11—C10	118.5 (11)
C12—N1—Cd1	119.3 (7)	C12—C11—H11	120.8
C13—N2—C17	118.7 (10)	C10—C11—H11	120.8
C13—N2—Cd1	117.4 (8)	C11—C12—N1	122.3 (10)
C17—N2—Cd1	123.9 (7)	C11—C12—C13	123.5 (11)
S1—O1—Cd1	127.9 (5)	N1—C12—C13	114.0 (10)
C7—O5—Cd1^ii	125.2 (8)	N2—C13—C14	120.7 (12)
Cd1—O6—H6A	110 (7)	N2—C13—C12	117.8 (12)
Cd1—O6—H6B	104 (6)	C14—C13—C12	121.5 (11)
H6A—O6—H6B	110 (9)	C15—C14—C13	120.4 (12)
Cd1—O7—H7A	106 (6)	C15—C14—H14	119.8
Cd1—O7—H7B	125 (7)	C13—C14—H14	119.8
H7A—O7—H7B	111 (9)	C14—C15—C16	119.3 (11)
H8A—O8—H8B	108 (12)	C14—C15—H15	120.3
C6—C1—C2	121.1 (10)	C16—C15—H15	120.3
C6—C1—S1	120.5 (8)	C15—C16—C17	118.6 (11)
C2—C1—S1	118.3 (8)	C15—C16—H16	120.7
C1—C2—C3	119.5 (11)	C17—C16—H16	120.7
C1—C2—H2	120.2	N2—C17—C16	122.3 (10)
C3—C2—H2	120.2	N2—C17—H17	118.9
C4—C3—C2	119.9 (11)	C16—C17—H17	118.9
C4—C3—H3	120.1
O5^i—Cd1—N1—C8	2.6 (9)	C2—C1—C6—C5	0.4 (16)
O7—Cd1—N1—C8	−153.4 (10)	S1—C1—C6—C5	179.1 (8)
N2—Cd1—N1—C8	−176.4 (9)	C4—C5—C6—C1	−0.4 (15)
O1—Cd1—N1—C8	−80.0 (8)	C7—C5—C6—C1	−178.8 (10)
O6—Cd1—N1—C8	93.5 (8)	Cd1^ii—O5—C7—O4	−4 (2)
O5^i—Cd1—N1—C12	177.5 (7)	Cd1^ii—O5—C7—C5	174.7 (7)
O7—Cd1—N1—C12	21.4 (15)	C4—C5—C7—O4	168.6 (11)
N2—Cd1—N1—C12	−1.6 (7)	C6—C5—C7—O4	−13.1 (18)
O1—Cd1—N1—C12	94.8 (7)	C4—C5—C7—O5	−10.0 (16)
O6—Cd1—N1—C12	−91.7 (7)	C6—C5—C7—O5	168.4 (9)
N1—Cd1—N2—C13	1.4 (9)	C12—N1—C8—C9	−2.9 (16)
O7—Cd1—N2—C13	−171.8 (9)	Cd1—N1—C8—C9	172.1 (9)
O1—Cd1—N2—C13	−87.4 (9)	N1—C8—C9—C10	3.1 (19)
O6—Cd1—N2—C13	96.2 (9)	C8—C9—C10—C11	−1.9 (18)
N1—Cd1—N2—C17	179.2 (9)	C9—C10—C11—C12	0.8 (18)
O7—Cd1—N2—C17	6.0 (9)	C10—C11—C12—N1	−0.7 (17)
O1—Cd1—N2—C17	90.4 (9)	C10—C11—C12—C13	−175.4 (11)
O6—Cd1—N2—C17	−86.0 (9)	C8—N1—C12—C11	1.7 (15)
O2—S1—O1—Cd1	−168.6 (5)	Cd1—N1—C12—C11	−173.6 (8)
O3—S1—O1—Cd1	−39.0 (8)	C8—N1—C12—C13	176.9 (9)
C1—S1—O1—Cd1	76.7 (6)	Cd1—N1—C12—C13	1.6 (12)
O5^i—Cd1—O1—S1	156.9 (6)	C17—N2—C13—C14	1.1 (19)
N1—Cd1—O1—S1	−100.6 (6)	Cd1—N2—C13—C14	178.9 (9)
O7—Cd1—O1—S1	62.4 (6)	C17—N2—C13—C12	−179.0 (9)
N2—Cd1—O1—S1	−29.1 (6)	Cd1—N2—C13—C12	−1.1 (14)
O2—S1—C1—C6	111.4 (10)	C11—C12—C13—N2	174.8 (12)
O3—S1—C1—C6	−11.2 (11)	N1—C12—C13—N2	−0.3 (15)
O1—S1—C1—C6	−129.9 (9)	C11—C12—C13—C14	−5.2 (18)
O2—S1—C1—C2	−69.9 (10)	N1—C12—C13—C14	179.7 (12)
O3—S1—C1—C2	167.5 (9)	N2—C13—C14—C15	−2 (2)
O1—S1—C1—C2	48.8 (10)	C12—C13—C14—C15	178.0 (11)
C6—C1—C2—C3	−0.4 (17)	C13—C14—C15—C16	1.7 (19)
S1—C1—C2—C3	−179.1 (9)	C14—C15—C16—C17	−0.5 (18)
C1—C2—C3—C4	0.4 (18)	C13—N2—C17—C16	0.2 (18)
C2—C3—C4—C5	−0.4 (18)	Cd1—N2—C17—C16	−177.6 (9)
C3—C4—C5—C6	0.4 (16)	C15—C16—C17—N2	−0.5 (18)
C3—C4—C5—C7	178.8 (11)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H6A···O8^iii	0.85 (5)	1.84 (3)	2.669 (13)	166 (12)
O6—H6B···O3^iii	0.86 (8)	1.99 (5)	2.747 (12)	149 (9)
O7—H7A···O4^i	0.85 (4)	1.90 (5)	2.655 (11)	149 (9)
O7—H7B···O8^iv	0.85 (3)	2.48 (10)	3.073 (13)	128 (10)
O8—H8A···O4	0.85 (11)	1.97 (7)	2.761 (13)	154 (15)
O8—H8B···O6^v	0.85 (10)	2.35 (9)	3.185 (13)	168 (14)

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