catena-Poly­[[di­aqua(1,4,7,10,13,16-hexaoxa­cyclo­octa­decane)­barium(II)]-μ-cyano-[di­cyano­platinum(II)]-μ-cyano]

The title compound, [BaPt(CN)₄(C₁₂H₂₄O₆)(H₂O)₂], contains a polymeric chain of alternating complexes of Ba²⁺ and Pt²⁺. A ten-coordinate Ba²⁺ complex results from coordination of the metal by 18-crown-6 and two water mol­ecules, and N-atom coordination by a cyano group of [Pt(CN)₄]²⁻ and by a second cis-related cyano group of a second [Pt(CN)₄]²⁻ generated by a crystallographic b-glide. Crosslinking via hydrogen bonds involving the remaining two cyano N atoms completes the crystal structure in the a and c directions.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.018
• wR factor = 0.039
• Data-to-parameter ratio = 25.5

checkCIF/PLATON results

No syntax errors found





Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O7     -   H7C    ...          ?
PLAT420_ALERT_2_B D-H Without Acceptor       O8     -   H8C    ...          ?

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.210     0.970
            Tmin and Tmax expected:      0.179     0.970
            RR =      1.177
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.17
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT728_ALERT_1_C D-H..A  Calc      166.93, Rep      168.00 Dev...       1.07 Deg.
              O8   -H8D  -N1      1.555   1.555   6.556

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Sheldrick, 1994); software used to prepare material for publication: SHELXL97.

catena-Poly[[diaqua(1,4,7,10,13,16-hexaoxacyclooctadecane)barium(II)]- µ-cyano-[dicyanoplatinum(II)]-µ-cyano]

Crystal data

[BaPt(CN)4(C12H24O6)(H2O)2]	F(000) = 2800
Mr = 736.85	Dx = 2.042 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 7898 reflections
a = 10.8458 (6) Å	θ = 2.4–31.5°
b = 17.0539 (9) Å	µ = 7.51 mm^−1
c = 25.9179 (13) Å	T = 100 K
V = 4793.9 (4) Å^3	Plate, colorless
Z = 8	0.34 × 0.20 × 0.004 mm

Data collection

Bruker SMART APEX diffractometer	7316 independent reflections
Radiation source: fine-focus sealed tube	6160 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.046
Detector resolution: 8.3 pixels mm^-1	θmax = 30.5°, θmin = 2.4°
ω scans	h = −15→15
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	k = −24→23
Tmin = 0.21, Tmax = 0.97	l = −37→37
62537 measured reflections

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)] = 0.018	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.039	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0044P)^2 + 6.6164P] where P = (Fo^2 + 2Fc^2)/3
7316 reflections	(Δ/σ)max = 0.004
287 parameters	Δρmax = 1.05 e Å^−3
4 restraints	Δρmin = −0.57 e Å^−3

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. H atoms on water were located on a difference Fourier map and refined with a distance constraint of 0.84 (2) Å. All other H atoms were riding on their parent C atoms.

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

	x	y	z	Uiso*/Ueq
Pt1	0.565933 (8)	0.731614 (5)	0.371573 (3)	0.01078 (2)
N1	0.6949 (2)	0.60849 (15)	0.29912 (9)	0.0253 (5)
N2	0.7708 (2)	0.85983 (14)	0.35636 (9)	0.0218 (5)
N3	0.4065 (2)	0.84787 (13)	0.43795 (8)	0.0192 (4)
N4	0.3688 (2)	0.60067 (13)	0.39190 (8)	0.0183 (4)
C1	0.6528 (2)	0.65511 (15)	0.32607 (9)	0.0170 (5)
C2	0.6957 (2)	0.81299 (15)	0.36099 (9)	0.0159 (5)
C3	0.4681 (2)	0.80576 (14)	0.41476 (9)	0.0139 (4)
C4	0.4397 (2)	0.65003 (14)	0.38435 (9)	0.0127 (4)
Ba1	0.268513 (12)	0.444445 (8)	0.382002 (5)	0.01085 (3)
O1	0.05194 (16)	0.54159 (11)	0.38677 (7)	0.0181 (4)
O2	0.07311 (17)	0.42110 (11)	0.31257 (7)	0.0204 (4)
O3	0.27635 (17)	0.32173 (11)	0.30592 (7)	0.0181 (4)
O4	0.39354 (17)	0.29847 (11)	0.39964 (6)	0.0166 (3)
O5	0.38971 (16)	0.41543 (10)	0.47790 (6)	0.0146 (3)
O6	0.19642 (16)	0.52166 (10)	0.47512 (6)	0.0150 (3)
O7	0.52026 (18)	0.45895 (12)	0.35655 (8)	0.0204 (4)
H7C	0.539	0.5017	0.3445	0.050 (12)*
H7D	0.584	0.4322	0.3544	0.035 (10)*
O8	0.2931 (2)	0.53932 (12)	0.29230 (7)	0.0223 (4)
H8C	0.326	0.5794	0.3024	0.069 (15)*
H8D	0.261	0.552	0.2648	0.042 (11)*
C5	0.1252 (2)	0.59119 (15)	0.46720 (10)	0.0184 (5)
H5A	0.1741	0.6308	0.4482	0.022*
H5B	0.1000	0.6139	0.5007	0.022*
C6	0.0139 (2)	0.56786 (16)	0.43646 (10)	0.0200 (5)
H6A	−0.0310	0.5254	0.4545	0.024*
H6B	−0.0424	0.6132	0.4329	0.024*
C7	−0.0520 (2)	0.51245 (18)	0.35801 (11)	0.0240 (6)
H7A	−0.1144	0.5544	0.3540	0.029*
H7B	−0.0906	0.4682	0.3768	0.029*
C8	−0.0091 (3)	0.48549 (18)	0.30596 (11)	0.0264 (6)
H8A	−0.0807	0.4692	0.2848	0.032*
H8B	0.0335	0.5289	0.2879	0.032*
C9	0.1093 (3)	0.38719 (17)	0.26413 (10)	0.0235 (6)
H9A	0.1677	0.4224	0.2461	0.028*
H9B	0.0361	0.3798	0.2418	0.028*
C10	0.1692 (3)	0.30984 (16)	0.27459 (10)	0.0216 (6)
H10A	0.1106	0.2748	0.2926	0.026*
H10B	0.1931	0.2847	0.2416	0.026*
C11	0.3338 (3)	0.24853 (15)	0.31818 (10)	0.0211 (6)
H11A	0.3630	0.2229	0.2862	0.025*
H11B	0.2732	0.2133	0.3349	0.025*
C12	0.4404 (2)	0.26241 (16)	0.35370 (10)	0.0184 (5)
H12A	0.4811	0.2121	0.3622	0.022*
H12B	0.5017	0.2971	0.3370	0.022*
C13	0.4828 (2)	0.30232 (15)	0.43998 (9)	0.0180 (5)
H13A	0.5524	0.3362	0.4294	0.022*
H13B	0.5154	0.2493	0.4473	0.022*
C14	0.4224 (2)	0.33522 (16)	0.48723 (9)	0.0190 (5)
H14A	0.3475	0.3045	0.4956	0.023*
H14B	0.4796	0.3319	0.5169	0.023*
C15	0.3435 (2)	0.45176 (16)	0.52388 (9)	0.0187 (5)
H15A	0.4102	0.4561	0.5498	0.022*
H15B	0.2764	0.4195	0.5388	0.022*
C16	0.2955 (2)	0.53179 (16)	0.51065 (9)	0.0186 (5)
H16A	0.2661	0.5588	0.5422	0.022*
H16B	0.3616	0.5638	0.4949	0.022*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt1	0.01023 (4)	0.00952 (4)	0.01261 (4)	−0.00037 (3)	0.00025 (3)	0.00007 (3)
N1	0.0294 (13)	0.0251 (13)	0.0213 (11)	0.0066 (10)	0.0036 (9)	−0.0025 (9)
N2	0.0175 (11)	0.0208 (12)	0.0270 (11)	−0.0018 (9)	0.0041 (9)	−0.0011 (9)
N3	0.0203 (12)	0.0173 (11)	0.0199 (10)	0.0041 (9)	−0.0015 (8)	−0.0017 (8)
N4	0.0196 (11)	0.0133 (10)	0.0220 (11)	−0.0008 (8)	0.0017 (8)	−0.0008 (8)
C1	0.0175 (12)	0.0173 (12)	0.0160 (11)	−0.0005 (10)	0.0002 (9)	0.0028 (9)
C2	0.0122 (11)	0.0166 (12)	0.0188 (11)	0.0008 (9)	0.0023 (9)	−0.0011 (9)
C3	0.0131 (11)	0.0127 (11)	0.0158 (11)	−0.0021 (9)	−0.0038 (8)	0.0040 (9)
C4	0.0133 (11)	0.0121 (11)	0.0128 (10)	0.0017 (9)	−0.0003 (8)	0.0005 (8)
Ba1	0.01084 (6)	0.01057 (6)	0.01113 (6)	−0.00028 (5)	−0.00090 (4)	0.00004 (5)
O1	0.0125 (8)	0.0192 (9)	0.0226 (9)	−0.0006 (7)	−0.0009 (7)	0.0015 (7)
O2	0.0212 (10)	0.0229 (10)	0.0170 (9)	0.0005 (8)	−0.0064 (7)	0.0009 (7)
O3	0.0214 (10)	0.0163 (9)	0.0167 (8)	−0.0037 (7)	−0.0039 (7)	−0.0012 (6)
O4	0.0189 (9)	0.0160 (9)	0.0147 (8)	0.0016 (7)	−0.0020 (7)	−0.0027 (7)
O5	0.0177 (9)	0.0141 (9)	0.0121 (8)	0.0011 (7)	−0.0003 (6)	−0.0004 (6)
O6	0.0140 (8)	0.0133 (8)	0.0178 (8)	0.0009 (7)	−0.0013 (6)	−0.0026 (6)
O7	0.0165 (9)	0.0160 (10)	0.0287 (10)	0.0064 (8)	0.0044 (8)	0.0030 (8)
O8	0.0312 (11)	0.0196 (10)	0.0161 (9)	−0.0017 (9)	−0.0041 (8)	0.0042 (7)
C5	0.0176 (13)	0.0128 (12)	0.0247 (13)	0.0024 (10)	0.0081 (10)	−0.0022 (9)
C6	0.0158 (12)	0.0166 (13)	0.0275 (13)	0.0030 (10)	0.0055 (10)	0.0041 (10)
C7	0.0131 (12)	0.0259 (15)	0.0329 (15)	0.0003 (10)	−0.0076 (10)	0.0005 (11)
C8	0.0243 (15)	0.0287 (16)	0.0261 (14)	0.0007 (12)	−0.0124 (11)	0.0052 (11)
C9	0.0267 (14)	0.0286 (15)	0.0153 (12)	−0.0054 (12)	−0.0065 (10)	0.0000 (10)
C10	0.0261 (15)	0.0236 (14)	0.0152 (11)	−0.0084 (11)	−0.0028 (10)	−0.0027 (10)
C11	0.0296 (16)	0.0131 (13)	0.0207 (12)	−0.0021 (10)	0.0009 (11)	−0.0038 (9)
C12	0.0217 (13)	0.0149 (12)	0.0187 (11)	0.0020 (10)	0.0029 (10)	−0.0028 (9)
C13	0.0210 (13)	0.0147 (12)	0.0184 (12)	0.0024 (10)	−0.0051 (10)	0.0008 (9)
C14	0.0240 (14)	0.0174 (13)	0.0158 (11)	0.0007 (10)	−0.0040 (9)	0.0032 (9)
C15	0.0200 (13)	0.0264 (14)	0.0099 (10)	0.0009 (11)	−0.0001 (9)	−0.0024 (9)
C16	0.0156 (12)	0.0229 (13)	0.0172 (11)	−0.0025 (10)	0.0001 (9)	−0.0061 (9)

Geometric parameters (Å, º)

Pt1—C4	1.980 (2)	O8—H8C	0.81
Pt1—C3	1.995 (3)	O8—H8D	0.82
Pt1—C1	1.995 (3)	C5—C6	1.500 (4)
Pt1—C2	1.996 (3)	C5—H5A	0.9900
N1—C1	1.153 (3)	C5—H5B	0.9900
N2—C2	1.147 (3)	C6—H6A	0.9900
N3—C3	1.150 (3)	C6—H6B	0.9900
N3—Ba1^i	2.901 (2)	C7—C8	1.499 (4)
N4—C4	1.157 (3)	C7—H7A	0.9900
N4—Ba1	2.889 (2)	C7—H7B	0.9900
Ba1—O2	2.8086 (17)	C8—H8A	0.9900
Ba1—O7	2.820 (2)	C8—H8B	0.9900
Ba1—O8	2.8450 (19)	C9—C10	1.495 (4)
Ba1—O5	2.8549 (16)	C9—H9A	0.9900
Ba1—O6	2.8584 (17)	C9—H9B	0.9900
Ba1—O4	2.8714 (18)	C10—H10A	0.9900
Ba1—O3	2.8766 (18)	C10—H10B	0.9900
Ba1—O1	2.8770 (18)	C11—C12	1.497 (4)
Ba1—N3^ii	2.901 (2)	C11—H11A	0.9900
O1—C6	1.425 (3)	C11—H11B	0.9900
O1—C7	1.440 (3)	C12—H12A	0.9900
O2—C8	1.425 (3)	C12—H12B	0.9900
O2—C9	1.437 (3)	C13—C14	1.498 (4)
O3—C11	1.431 (3)	C13—H13A	0.9900
O3—C10	1.432 (3)	C13—H13B	0.9900
O4—C13	1.426 (3)	C14—H14A	0.9900
O4—C12	1.433 (3)	C14—H14B	0.9900
O5—C14	1.434 (3)	C15—C16	1.500 (4)
O5—C15	1.434 (3)	C15—H15A	0.9900
O6—C16	1.426 (3)	C15—H15B	0.9900
O6—C5	1.430 (3)	C16—H16A	0.9900
O7—H7C	0.82	C16—H16B	0.9900
O7—H7D	0.83
C4—Pt1—C3	89.06 (10)	H7C—O7—H7D	105
C4—Pt1—C1	88.05 (10)	Ba1—O8—H8C	105
C3—Pt1—C1	176.00 (10)	Ba1—O8—H8D	145
C4—Pt1—C2	178.07 (10)	H8C—O8—H8D	104
C3—Pt1—C2	90.67 (10)	O6—C5—C6	106.9 (2)
C1—Pt1—C2	92.31 (10)	O6—C5—H5A	110.3
C3—N3—Ba1^i	118.23 (18)	C6—C5—H5A	110.3
C4—N4—Ba1	154.99 (19)	O6—C5—H5B	110.3
N1—C1—Pt1	175.1 (2)	C6—C5—H5B	110.3
N2—C2—Pt1	178.1 (2)	H5A—C5—H5B	108.6
N3—C3—Pt1	176.4 (2)	O1—C6—C5	109.3 (2)
N4—C4—Pt1	177.9 (2)	O1—C6—H6A	109.8
O2—Ba1—O7	126.38 (6)	C5—C6—H6A	109.8
O2—Ba1—O8	68.14 (6)	O1—C6—H6B	109.8
O7—Ba1—O8	70.63 (6)	C5—C6—H6B	109.8
O2—Ba1—O5	151.73 (5)	H6A—C6—H6B	108.3
O7—Ba1—O5	76.88 (5)	O1—C7—C8	109.2 (2)
O8—Ba1—O5	140.08 (6)	O1—C7—H7A	109.8
O2—Ba1—O6	113.57 (5)	C8—C7—H7A	109.8
O7—Ba1—O6	114.96 (5)	O1—C7—H7B	109.8
O8—Ba1—O6	116.98 (6)	C8—C7—H7B	109.8
O5—Ba1—O6	58.04 (5)	H7A—C7—H7B	108.3
O2—Ba1—O4	109.60 (5)	O2—C8—C7	108.8 (2)
O7—Ba1—O4	69.88 (5)	O2—C8—H8A	109.9
O8—Ba1—O4	125.38 (5)	C7—C8—H8A	109.9
O5—Ba1—O4	59.58 (5)	O2—C8—H8B	109.9
O6—Ba1—O4	113.21 (5)	C7—C8—H8B	109.9
O2—Ba1—O3	58.67 (5)	H8A—C8—H8B	108.3
O7—Ba1—O3	82.81 (6)	O2—C9—C10	108.4 (2)
O8—Ba1—O3	81.42 (6)	O2—C9—H9A	110.0
O5—Ba1—O3	117.20 (5)	C10—C9—H9A	110.0
O6—Ba1—O3	157.22 (5)	O2—C9—H9B	110.0
O4—Ba1—O3	57.62 (5)	C10—C9—H9B	110.0
O2—Ba1—O1	59.54 (5)	H9A—C9—H9B	108.4
O7—Ba1—O1	138.60 (5)	O3—C10—C9	109.3 (2)
O8—Ba1—O1	77.53 (6)	O3—C10—H10A	109.8
O5—Ba1—O1	115.99 (5)	C9—C10—H10A	109.8
O6—Ba1—O1	58.34 (5)	O3—C10—H10B	109.8
O4—Ba1—O1	151.39 (5)	C9—C10—H10B	109.8
O3—Ba1—O1	118.20 (5)	H10A—C10—H10B	108.3
O2—Ba1—N4	118.14 (6)	O3—C11—C12	109.6 (2)
O7—Ba1—N4	64.87 (6)	O3—C11—H11A	109.8
O8—Ba1—N4	60.85 (6)	C12—C11—H11A	109.8
O5—Ba1—N4	84.79 (6)	O3—C11—H11B	109.8
O6—Ba1—N4	66.62 (5)	C12—C11—H11B	109.8
O4—Ba1—N4	127.41 (6)	H11A—C11—H11B	108.2
O3—Ba1—N4	136.11 (6)	O4—C12—C11	107.8 (2)
O1—Ba1—N4	76.85 (6)	O4—C12—H12A	110.2
O2—Ba1—N3^ii	75.29 (6)	C11—C12—H12A	110.2
O7—Ba1—N3^ii	143.15 (6)	O4—C12—H12B	110.2
O8—Ba1—N3^ii	142.42 (6)	C11—C12—H12B	110.2
O5—Ba1—N3^ii	76.57 (6)	H12A—C12—H12B	108.5
O6—Ba1—N3^ii	70.15 (6)	O4—C13—C14	108.6 (2)
O4—Ba1—N3^ii	74.77 (6)	O4—C13—H13A	110.0
O3—Ba1—N3^ii	87.08 (6)	C14—C13—H13A	110.0
O1—Ba1—N3^ii	76.77 (6)	O4—C13—H13B	110.0
N4—Ba1—N3^ii	136.50 (6)	C14—C13—H13B	110.0
C6—O1—C7	110.5 (2)	H13A—C13—H13B	108.3
C6—O1—Ba1	117.15 (14)	O5—C14—C13	109.1 (2)
C7—O1—Ba1	114.73 (15)	O5—C14—H14A	109.9
C8—O2—C9	112.1 (2)	C13—C14—H14A	109.9
C8—O2—Ba1	116.11 (15)	O5—C14—H14B	109.9
C9—O2—Ba1	114.25 (15)	C13—C14—H14B	109.9
C11—O3—C10	110.8 (2)	H14A—C14—H14B	108.3
C11—O3—Ba1	119.70 (14)	O5—C15—C16	108.92 (19)
C10—O3—Ba1	117.90 (15)	O5—C15—H15A	109.9
C13—O4—C12	112.8 (2)	C16—C15—H15A	109.9
C13—O4—Ba1	113.41 (14)	O5—C15—H15B	109.9
C12—O4—Ba1	114.03 (14)	C16—C15—H15B	109.9
C14—O5—C15	111.02 (18)	H15A—C15—H15B	108.3
C14—O5—Ba1	115.20 (13)	O6—C16—C15	107.4 (2)
C15—O5—Ba1	119.19 (14)	O6—C16—H16A	110.2
C16—O6—C5	113.54 (19)	C15—C16—H16A	110.2
C16—O6—Ba1	113.25 (13)	O6—C16—H16B	110.2
C5—O6—Ba1	114.11 (13)	C15—C16—H16B	110.2
Ba1—O7—H7C	114	H16A—C16—H16B	108.5
Ba1—O7—H7D	141

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7D···N2^iii	0.83	2.00	2.827 (3)	173
O8—H8D···N1^iv	0.82	2.04	2.853 (3)	168

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