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The title compound, catena-poly­[[caesium(I)-μ-18-crown-6-caesium(I)-di-μ-2-amido­pyridine] toluene], [{[Cs{2-N(H)C5H4N}]2(C12H24O6)·(C6H5CH3)}] or [Cs2(C5H5N2)2(C12H24O6)]·C7H8, crystallizes as a toluene solvate. The polymeric structure is constructed from dimeric amido-bridged Cs2N2 four-membered rings with additional supporting coordination by bridging pyridyl N atoms. Each dimeric unit is linked to the next in the polymeric chain by bridging κ66 18-crown-6 ether mol­ecules, in which each of the six O atoms bonds to both caesium ions; each caesium is ten-coordinate. The polymer has crystallographic mirror (Cs) symmetry, the mirror running through all the caesium ions, so that there is only one unique amido­pyridine ligand and each crown ligand is bisected by the mirror. Consequently, the amide ligands are arranged cis with respect to each other, which is unusual.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803023821/bt6368sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803023821/bt6368Isup2.hkl
Contains datablock I

CCDC reference: 226670

Key indicators

  • Single-crystal X-ray study
  • T = 160 K
  • Mean [sigma](C-C) = 0.016 Å
  • R factor = 0.028
  • wR factor = 0.065
  • Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT063_ALERT_3_A Crystal Probably too Large for Beam Size ....... 1.30 mm PLAT213_ALERT_2_A Atom C8 has ADP max/min Ratio ............. 6.10 prolat
Alert level B CRYSS02_ALERT_3_B The value of _exptl_crystal_size_max is > 1.0 Maximum crystal size given = 1.300 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C10 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... Cs2 PLAT353_ALERT_3_B Long N-H Bond (0.87A) N2 - H2N = 1.10 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H2N .. H16A = 2.06 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H2N .. H16D = 2.09 Ang.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.460 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.46 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 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.30 prolat PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ............. 3.40 prolat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.95 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C4 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C9 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Cs1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C12 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.51 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 16 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C4 - C5 = 1.56 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2N ... ? PLAT731_ALERT_1_C Bond Calc 1.350(17), Rep 1.350(8) ...... 2.12 su-Rat N1 -C5 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.48(2), Rep 1.483(9) ...... 2.22 su-Rat C8 -C9 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) . 1.12 Ratio
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 28.51 From the CIF: _reflns_number_total 3879 Count of symmetry unique reflns 2223 Completeness (_total/calc) 174.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1656 Fraction of Friedel pairs measured 0.745 Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

catena-poly[[caesium(I)-µ-18-crown-6-caesium(I)-di-µ-2-amidopyridine] toluene] top
Crystal data top
[Cs2(C5H5N2)2(C12H24O6)]·C7H8F(000) = 804
Mr = 808.49Dx = 1.592 Mg m3
Monoclinic, CmMo Kα radiation, λ = 0.71073 Å
a = 13.0109 (10) ÅCell parameters from 5667 reflections
b = 17.3720 (14) Åθ = 2.4–28.4°
c = 7.8427 (6) ŵ = 2.21 mm1
β = 107.979 (2)°T = 160 K
V = 1686.1 (2) Å3Needle, yellow
Z = 21.30 × 0.22 × 0.12 mm
Data collection top
Bruker SMART 1K CCD
diffractometer
3879 independent reflections
Radiation source: sealed tube2911 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Detector resolution: 8.192 pixels mm-1θmax = 28.5°, θmin = 2.0°
thin–slice ω scansh = 1716
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
k = 2223
Tmin = 0.478, Tmax = 0.768l = 1010
7390 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.065 w = 1/[σ2(Fo2) + (0.03P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.94(Δ/σ)max = 0.038
3879 reflectionsΔρmax = 0.81 e Å3
201 parametersΔρmin = 0.53 e Å3
65 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.46 (4)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cs10.54337 (3)0.50000.55808 (5)0.0412 (3)
Cs20.53181 (3)0.50001.04501 (4)0.0398 (2)
N10.5867 (9)0.6431 (5)0.3252 (12)0.056 (2)
N20.4028 (4)0.6085 (3)0.2416 (6)0.0515 (12)
H2N0.322 (4)0.635 (3)0.191 (6)0.037 (13)*
C10.6594 (6)0.6920 (4)0.3401 (8)0.0607 (17)
H10.73160.67540.35910.073*
C20.6372 (10)0.7678 (5)0.3297 (17)0.077 (2)
H20.69500.80330.34620.092*
C30.5353 (13)0.7953 (3)0.296 (2)0.0702 (15)
H30.52230.84910.28590.084*
C40.4519 (10)0.7457 (5)0.2780 (14)0.077 (3)
H40.38030.76330.26080.092*
C50.4802 (9)0.6582 (6)0.2867 (13)0.051 (2)
O10.7602 (10)0.50000.9015 (16)0.081 (4)
O20.6388 (8)0.6418 (4)0.8835 (12)0.074 (2)
O30.4197 (7)0.6345 (4)0.7223 (9)0.0673 (19)
O40.3166 (8)0.50000.7064 (15)0.076 (3)
C60.8016 (9)0.5711 (7)0.9845 (16)0.091 (3)
H6A0.88040.57281.00380.109*
H6B0.79010.57361.10340.109*
C70.7501 (10)0.6398 (7)0.8767 (16)0.097 (3)
H7A0.78900.68740.92860.117*
H7B0.75080.63480.75130.117*
C80.6008 (13)0.7062 (5)0.7947 (13)0.099 (3)
H8A0.60200.70460.66920.118*
H8B0.63950.75250.85560.118*
C90.4897 (13)0.7008 (6)0.8073 (16)0.109 (4)
H9A0.49540.70090.93610.131*
H9B0.45110.74860.75490.131*
C100.3123 (10)0.6290 (9)0.716 (2)0.122 (4)
H10A0.27380.67670.66350.146*
H10B0.30830.62420.84000.146*
C110.2592 (11)0.5630 (8)0.6108 (18)0.114 (4)
H11A0.18190.56060.60370.137*
H11B0.26490.56500.48790.137*
C120.5908 (8)1.00000.9116 (16)0.072 (3)
C130.5411 (14)0.9324 (4)0.826 (2)0.081 (3)
H130.56120.88440.88550.097*
C140.4648 (7)0.9335 (5)0.6611 (12)0.094 (3)
H140.43980.88500.60880.113*
C150.4190 (12)1.00000.559 (3)0.096 (5)
H150.36691.00000.44370.115*
C160.6800 (16)1.00001.069 (2)0.155 (9)
H16A0.70241.05311.10330.232*0.25
H16B0.74000.97161.04830.232*0.25
H16C0.65940.97521.16640.232*0.25
H16D0.69880.94691.10870.232*0.25
H16E0.66121.02841.16370.232*0.25
H16F0.74181.02481.04560.232*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.0662 (7)0.0356 (4)0.0282 (6)0.0000.0239 (5)0.000
Cs20.0638 (7)0.0361 (4)0.0232 (5)0.0000.0190 (5)0.000
N10.072 (4)0.072 (4)0.027 (4)0.015 (3)0.019 (4)0.004 (3)
N20.053 (3)0.066 (3)0.037 (2)0.004 (2)0.015 (2)0.003 (2)
C10.059 (4)0.082 (5)0.042 (3)0.014 (3)0.019 (3)0.003 (3)
C20.115 (5)0.068 (5)0.054 (5)0.002 (5)0.036 (5)0.008 (4)
C30.127 (4)0.037 (3)0.051 (3)0.014 (6)0.034 (3)0.016 (6)
C40.107 (6)0.085 (6)0.037 (5)0.013 (5)0.020 (5)0.005 (5)
C50.056 (5)0.083 (6)0.023 (4)0.039 (5)0.024 (4)0.018 (4)
O10.077 (8)0.127 (8)0.036 (7)0.0000.013 (6)0.000
O20.137 (6)0.038 (3)0.062 (5)0.000 (4)0.050 (4)0.001 (3)
O30.117 (5)0.062 (4)0.033 (3)0.062 (4)0.038 (3)0.012 (3)
O40.028 (5)0.154 (8)0.045 (8)0.0000.010 (5)0.000
C60.037 (4)0.180 (9)0.050 (6)0.045 (5)0.004 (4)0.020 (6)
C70.125 (6)0.127 (7)0.033 (5)0.105 (5)0.013 (5)0.006 (5)
C80.248 (8)0.025 (5)0.042 (6)0.040 (5)0.073 (7)0.001 (4)
C90.207 (8)0.051 (7)0.070 (8)0.041 (5)0.045 (8)0.034 (6)
C100.121 (8)0.173 (10)0.065 (8)0.074 (7)0.020 (7)0.023 (8)
C110.080 (7)0.201 (11)0.062 (8)0.053 (6)0.023 (6)0.007 (7)
C120.065 (6)0.067 (7)0.094 (7)0.0000.037 (5)0.000
C130.102 (5)0.047 (3)0.114 (8)0.010 (6)0.063 (5)0.003 (5)
C140.087 (6)0.097 (7)0.100 (6)0.005 (5)0.029 (4)0.014 (5)
C150.058 (8)0.058 (8)0.179 (16)0.0000.048 (8)0.000
C160.119 (14)0.26 (3)0.084 (10)0.0000.031 (8)0.000
Geometric parameters (Å, º) top
Cs1—N13.235 (9)O2—C71.465 (10)
Cs1—N1i3.235 (9)O2—C81.330 (9)
Cs1—N23.202 (5)O3—C91.492 (11)
Cs1—N2i3.202 (5)O3—C101.387 (11)
Cs1—O13.243 (12)O4—C111.404 (10)
Cs1—O23.488 (8)O4—C11i1.404 (10)
Cs1—O2i3.488 (8)C6—H6A0.990
Cs1—O33.315 (6)C6—H6B0.990
Cs1—O3i3.315 (6)C6—C71.496 (10)
Cs1—O43.490 (10)C7—H7A0.990
Cs2—N1ii3.247 (9)C7—H7B0.990
Cs2—N1iii3.247 (9)C8—H8A0.990
Cs2—N2iii3.216 (5)C8—H8B0.990
Cs2—N2ii3.216 (5)C8—C91.483 (9)
Cs2—O13.487 (13)C9—H9A0.990
Cs2—O23.272 (8)C9—H9B0.990
Cs2—O2i3.272 (8)C10—H10A0.990
Cs2—O33.423 (6)C10—H10B0.990
Cs2—O3i3.423 (6)C10—C111.458 (12)
Cs2—O43.210 (10)C11—H11A0.990
N1—Cs2iv3.247 (9)C11—H11B0.990
N1—C11.250 (11)C12—C131.406 (10)
N1—C51.350 (8)C12—C13v1.406 (10)
N2—Cs2iv3.216 (5)C12—C161.41 (2)
N2—H2N1.11 (5)C13—H130.950
N2—C51.289 (10)C13—C141.368 (16)
C1—H10.950C14—H140.950
C1—C21.344 (10)C14—C151.426 (14)
C2—H20.950C15—C14v1.426 (14)
C2—C31.358 (11)C15—H150.950
C3—H30.950C16—H16A0.980
C3—C41.357 (10)C16—H16B0.980
C4—H40.950C16—H16C0.980
C4—C51.562 (11)C16—H16D0.980
O1—C61.422 (9)C16—H16E0.980
O1—C6i1.422 (9)C16—H16F0.980
N1—Cs1—N1i100.4 (3)N1—C1—C2121.2 (10)
N1—Cs1—N242.9 (2)H1—C1—C2119.4
N1i—Cs1—N2i42.9 (2)C1—C2—H2118.8
N1i—Cs1—N299.90 (18)C1—C2—C3122.3 (9)
N1—Cs1—N2i99.90 (18)H2—C2—C3118.8
N1—Cs1—O1102.1 (2)C2—C3—H3120.0
N1i—Cs1—O1102.1 (2)C2—C3—C4119.9 (6)
N1—Cs1—O277.6 (2)H3—C3—C4120.0
N1i—Cs1—O2150.6 (2)C3—C4—H4121.8
N1i—Cs1—O2i77.6 (2)C3—C4—C5116.3 (8)
N1—Cs1—O2i150.6 (2)H4—C4—C5121.8
N1—Cs1—O382.4 (2)N1—C5—N2126.3 (11)
N1i—Cs1—O3i82.4 (2)N1—C5—C4114.3 (9)
N1—Cs1—O3i162.0 (2)N2—C5—C4119.1 (10)
N1i—Cs1—O3162.0 (2)Cs1—O1—Cs270.0 (2)
N1—Cs1—O4120.1 (2)Cs1—O1—C6119.3 (6)
N1i—Cs1—O4120.1 (2)Cs1—O1—C6i119.3 (6)
N2—Cs1—N2i72.11 (17)Cs2—O1—C695.3 (7)
N2—Cs1—O1141.79 (11)Cs2—O1—C6i95.3 (7)
N2i—Cs1—O1141.79 (11)C6—O1—C6i120.5 (13)
N2—Cs1—O298.08 (15)Cs1—O2—Cs269.72 (16)
N2i—Cs1—O2166.39 (17)Cs1—O2—C795.1 (6)
N2i—Cs1—O2i98.08 (16)Cs1—O2—C8102.7 (7)
N2—Cs1—O2i166.39 (17)Cs2—O2—C7122.6 (6)
N2—Cs1—O369.92 (14)Cs2—O2—C8134.6 (9)
N2i—Cs1—O3i69.92 (15)C7—O2—C8102.3 (11)
N2—Cs1—O3i119.11 (19)Cs1—O3—Cs270.05 (12)
N2i—Cs1—O3119.11 (19)Cs1—O3—C9114.6 (8)
N2—Cs1—O485.36 (17)Cs1—O3—C10122.9 (8)
N2i—Cs1—O485.36 (17)Cs2—O3—C997.8 (6)
O1—Cs1—O250.99 (17)Cs2—O3—C1099.9 (8)
O1—Cs1—O2i50.99 (17)C9—O3—C10122.5 (10)
O1—Cs1—O394.6 (2)Cs1—O4—Cs270.38 (19)
O1—Cs1—O3i94.6 (2)Cs1—O4—C11100.8 (7)
O1—Cs1—O4109.3 (3)Cs1—O4—C11i100.8 (7)
O2—Cs1—O2i89.9 (3)Cs2—O4—C11128.8 (7)
O2—Cs1—O347.45 (14)Cs2—O4—C11i128.8 (7)
O2—Cs1—O3i108.6 (2)C11—O4—C11i102.4 (14)
O2i—Cs1—O3i47.45 (14)O1—C6—H6A109.0
O2i—Cs1—O3108.6 (2)O1—C6—H6B108.9
O2—Cs1—O484.4 (2)O1—C6—C7113.2 (8)
O2i—Cs1—O484.4 (2)H6A—C6—H6B107.8
O3—Cs1—O3i89.7 (3)H6A—C6—C7108.9
O3—Cs1—O446.27 (17)H6B—C6—C7109.0
O3i—Cs1—O446.27 (17)O2—C7—C6105.9 (8)
N1ii—Cs2—N1iii99.9 (3)O2—C7—H7A110.6
N1ii—Cs2—N2iii99.34 (19)O2—C7—H7B110.6
N1ii—Cs2—N2ii42.7 (2)C6—C7—H7A110.6
N1iii—Cs2—N2iii42.7 (2)C6—C7—H7B110.5
N1iii—Cs2—N2ii99.34 (19)H7A—C7—H7B108.7
N1ii—Cs2—O1100.8 (2)O2—C8—H8A112.3
N1iii—Cs2—O1100.8 (2)O2—C8—H8B112.3
N1ii—Cs2—O269.8 (2)O2—C8—C997.2 (10)
N1iii—Cs2—O2143.8 (2)H8A—C8—H8B109.9
N1ii—Cs2—O2i143.8 (2)H8A—C8—C9112.3
N1iii—Cs2—O2i69.8 (2)H8B—C8—C9112.3
N1ii—Cs2—O3i167.8 (2)Cs2—C9—O360.1 (5)
N1iii—Cs2—O3i86.1 (2)Cs2—C9—C895.2 (7)
N1ii—Cs2—O386.1 (2)Cs2—C9—H9A63.8
N1iii—Cs2—O3167.8 (2)Cs2—C9—H9B157.3
N1ii—Cs2—O4120.9 (2)O3—C9—C8119.5 (11)
N1iii—Cs2—O4120.9 (2)O3—C9—H9A107.5
N2iii—Cs2—N2ii71.75 (18)O3—C9—H9B107.5
N2iii—Cs2—O1141.03 (11)C8—C9—H9A107.5
N2ii—Cs2—O1141.03 (12)C8—C9—H9B107.5
N2iii—Cs2—O2167.02 (16)H9A—C9—H9B107.0
N2ii—Cs2—O295.27 (18)O3—C10—H10A109.3
N2iii—Cs2—O2i95.27 (18)O3—C10—H10B109.3
N2ii—Cs2—O2i167.02 (16)O3—C10—C11111.7 (11)
N2iii—Cs2—O3i77.76 (14)H10A—C10—H10B108.0
N2ii—Cs2—O3i126.04 (19)H10A—C10—C11109.3
N2iii—Cs2—O3126.04 (19)H10B—C10—C11109.3
N2ii—Cs2—O377.76 (14)O4—C11—C10103.3 (10)
N2iii—Cs2—O486.87 (18)O4—C11—H11A111.1
N2ii—Cs2—O486.87 (17)O4—C11—H11B111.1
O1—Cs2—O250.80 (16)C10—C11—H11A111.1
O1—Cs2—O2i50.80 (16)C10—C11—H11B111.1
O1—Cs2—O388.4 (2)H11A—C11—H11B109.1
O1—Cs2—O3i88.4 (2)C13—C12—C13v113.3 (14)
O1—Cs2—O4110.2 (3)C13—C12—C16123.3 (7)
O2—Cs2—O2i97.7 (3)C13v—C12—C16123.3 (7)
O2—Cs2—O348.29 (15)C12—C13—H13119.0
O2—Cs2—O3i111.3 (2)C12—C13—C14122.1 (10)
O2i—Cs2—O3i48.29 (15)H13—C13—C14119.0
O2i—Cs2—O3111.3 (2)C13—C14—H14116.7
O2—Cs2—O492.7 (2)C13—C14—C15126.7 (11)
O2i—Cs2—O492.7 (2)H14—C14—C15116.7
O3—Cs2—O3i86.1 (3)C14—C15—C14v108.2 (16)
O3—Cs2—O447.51 (17)C14—C15—H15125.9
O3i—Cs2—O447.51 (17)C14v—C15—H15125.9
Cs1—N1—Cs2iv75.75 (19)C12—C16—H16A109.5
Cs1—N1—C1136.8 (7)C12—C16—H16B109.5
Cs1—N1—C586.0 (6)C12—C16—H16C109.5
Cs2iv—N1—C1125.9 (7)C12—C16—H16D109.5
Cs2iv—N1—C590.1 (6)C12—C16—H16E109.5
C1—N1—C5125.7 (11)C12—C16—H16F109.5
Cs1—N2—Cs2iv76.64 (11)H16A—C16—H16B109.5
Cs1—N2—H2N141 (3)H16A—C16—H16C109.5
Cs1—N2—C588.3 (6)H16B—C16—H16C109.5
Cs2iv—N2—H2N131 (2)H16D—C16—H16E109.5
Cs2iv—N2—C592.6 (6)H16D—C16—H16F109.5
H2N—N2—C5114 (3)H16E—C16—H16F109.5
N1—C1—H1119.4
Symmetry codes: (i) x, y+1, z; (ii) x, y, z+1; (iii) x, y+1, z+1; (iv) x, y, z1; (v) x, y+2, z.
 

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