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In the title AgI complex of 1,5-bis­(phenyl­thio)­pentane, {[Ag(C17H20S2)2]PF6}n, AgI centers coordinate to four S atoms and display a distorted tetrahedral geometry. Ligands link adjacent AgI atoms to form an infinite parquet-like framework. The PF6 ions are incorporated in the cavities of the network to complete and stabilize the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801006560/cv6019sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801006560/cv6019Isup2.hkl
Contains datablock I

CCDC reference: 170265

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.034
  • wR factor = 0.089
  • Data-to-parameter ratio = 12.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_320 Alert C Check Hybridisation of C(1) in main residue ? PLAT_320 Alert C Check Hybridisation of C(5) in main residue ? General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C34 H40 Ag1 F6 P1 S4 Atom count from _chemical_formula_moiety:C34 H40 Ag1 F1 P6 S4 REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 5142 Count of symmetry unique reflns 3255 Completeness (_total/calc) 157.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1887 Fraction of Friedel pairs measured 0.580 Are heavy atom types Z>Si present yes 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.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

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); software used to prepare material for publication: XP (Bruker, 1998).

Poly[[silver(I)-di-µ-1,5-bis(phenylthio)pentane] hexafluorophosphate] top
Crystal data top
[Ag(C17H20S2)2]PF6F(000) = 848
Mr = 829.74Dx = 1.502 Mg m3
Monoclinic, PcMo Kα radiation, λ = 0.71073 Å
a = 9.3876 (10) ÅCell parameters from 7412 reflections
b = 10.2213 (11) Åθ = 2.0–25.0°
c = 19.640 (2) ŵ = 0.87 mm1
β = 103.161 (2)°T = 293 K
V = 1835.0 (3) Å3Prism, colorless
Z = 20.30 × 0.20 × 0.20 mm
Data collection top
Bruker SMART1000
diffractometer
4522 reflections with I > 2σ(I)
ω scansRint = 0.022
Absorption correction: multi-scan
[SAINT (Bruker 1998) and SADABS (Sheldrick, 1997)]
θmax = 25.0°
Tmin = 0.779, Tmax = 0.845h = 118
7412 measured reflectionsk = 129
5142 independent reflectionsl = 2223
Refinement top
Refinement on F2H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.034 w = 1/[σ2(Fo2) + (0.0554P)2 + 0.1885P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.089(Δ/σ)max = 0.019
S = 1.02Δρmax = 0.52 e Å3
5142 reflectionsΔρmin = 0.35 e Å3
415 parameters
Special details top

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. Full-MATRIX

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ag10.82775 (2)0.80911 (4)0.101332 (17)0.06501 (13)
S10.65042 (15)0.83982 (12)0.18588 (7)0.0579 (3)
S21.01890 (15)0.98886 (14)0.09152 (8)0.0675 (3)
S30.66147 (15)0.81643 (12)0.02914 (7)0.0579 (3)
S40.90410 (16)0.56369 (12)0.11148 (7)0.0623 (3)
C10.8115 (6)1.3294 (4)0.1566 (3)0.0620 (13)
H1A0.90851.31220.18510.074*
H1B0.81071.30150.10930.074*
C20.7024 (5)1.2474 (5)0.1839 (3)0.0568 (12)
H2A0.60391.26910.15870.068*
H2B0.71031.26660.23300.068*
C30.7305 (5)1.1024 (5)0.1751 (3)0.0587 (12)
H3A0.74201.08750.12790.070*
H3B0.82181.07860.20700.070*
C40.6110 (5)1.0145 (5)0.1884 (3)0.0622 (13)
H4A0.52181.03310.15380.075*
H4B0.59321.03550.23400.075*
C51.1425 (7)0.9614 (6)0.0341 (3)0.0732 (15)
H5A1.08690.96790.01390.088*
H5B1.21461.03100.04160.088*
C60.2207 (9)0.8343 (6)0.0428 (4)0.0859 (19)
H6A0.15050.76370.03040.103*
H6B0.27090.82320.09140.103*
C70.3346 (7)0.8268 (6)0.0044 (3)0.0800 (17)
H7A0.28350.83350.05310.096*
H7B0.40130.90030.00620.096*
C80.4188 (7)0.7043 (6)0.0062 (3)0.0781 (16)
H8A0.35070.63160.00140.094*
H8B0.47290.70070.05450.094*
C90.5260 (7)0.6862 (6)0.0408 (4)0.0760 (16)
H9A0.47240.68440.08920.091*
H9B0.57550.60290.03030.091*
C100.7846 (5)0.4737 (5)0.1560 (3)0.0609 (13)
H10A0.79980.50480.20380.073*
H10B0.68350.49090.13290.073*
C110.7558 (6)0.8124 (4)0.2727 (3)0.0522 (11)
C120.6872 (7)0.7749 (6)0.3243 (3)0.0745 (16)
H12A0.58650.76170.31420.089*
C130.7713 (9)0.7568 (8)0.3927 (4)0.0879 (19)
H13A0.72470.73380.42800.105*
C140.9164 (8)0.7716 (6)0.4082 (3)0.0797 (17)
H14A0.97030.75720.45350.096*
C150.9855 (7)0.8083 (5)0.3566 (3)0.0742 (15)
H15A1.08640.81980.36720.089*
C160.9063 (6)0.8281 (5)0.2897 (3)0.0632 (14)
H16A0.95430.85250.25510.076*
C171.1472 (5)1.0094 (4)0.1724 (3)0.0538 (11)
C221.1966 (7)1.1346 (6)0.1939 (4)0.0796 (17)
H22A1.16531.20670.16550.095*
C211.2938 (9)1.1502 (8)0.2586 (5)0.096 (2)
H21A1.32661.23360.27340.115*
C201.3409 (7)1.0475 (8)0.3000 (4)0.0859 (18)
H20A1.40481.05990.34320.103*
C191.2947 (6)0.9249 (6)0.2784 (3)0.0694 (14)
H19A1.32870.85350.30690.083*
C181.1999 (6)0.9054 (5)0.2161 (3)0.0600 (12)
H18A1.16970.82090.20250.072*
C231.0804 (5)0.5416 (4)0.1671 (3)0.0525 (11)
C241.1081 (7)0.5607 (5)0.2386 (3)0.0673 (14)
H24A1.03190.58110.25980.081*
C251.2486 (9)0.5493 (6)0.2782 (4)0.089 (2)
H25A1.26570.56160.32630.106*
C261.3623 (9)0.5210 (7)0.2494 (6)0.105 (3)
H26A1.45690.51450.27690.126*
C271.3339 (8)0.5017 (8)0.1771 (6)0.109 (3)
H27A1.41100.48250.15630.131*
C281.1946 (7)0.5103 (6)0.1360 (3)0.0743 (15)
H28A1.17710.49550.08810.089*
C290.7866 (6)0.7618 (5)0.0782 (2)0.0542 (11)
C300.8508 (7)0.8559 (5)0.1128 (3)0.0655 (14)
H30A0.82110.94270.11280.079*
C310.9583 (8)0.8215 (6)0.1473 (3)0.0708 (16)
H31A1.00070.88540.16990.085*
C321.0026 (8)0.6954 (6)0.1483 (4)0.0799 (18)
H32A1.07620.67300.17080.096*
C330.9384 (9)0.6019 (6)0.1160 (4)0.094 (2)
H33A0.96690.51510.11790.113*
C340.8332 (8)0.6325 (5)0.0808 (3)0.0759 (16)
H34A0.79230.56700.05840.091*
P10.40746 (18)0.28600 (16)0.99063 (8)0.0720 (4)
F10.4883 (6)0.3998 (5)1.0371 (3)0.143 (2)
F20.2686 (5)0.3755 (6)0.9679 (3)0.1375 (19)
F30.3617 (8)0.2291 (6)1.0564 (2)0.147 (2)
F40.3258 (7)0.1702 (5)0.9455 (3)0.1329 (19)
F50.5460 (7)0.1968 (5)1.0122 (3)0.142 (2)
F60.4604 (7)0.3358 (6)0.9245 (3)0.151 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.0744 (3)0.0620 (2)0.0589 (2)0.0054 (2)0.01552 (18)0.0024 (2)
S10.0532 (7)0.0571 (7)0.0645 (8)0.0050 (5)0.0158 (6)0.0020 (6)
S20.0499 (7)0.0826 (9)0.0721 (8)0.0012 (6)0.0185 (6)0.0160 (7)
S30.0649 (8)0.0582 (7)0.0519 (7)0.0121 (6)0.0163 (6)0.0036 (5)
S40.0703 (8)0.0547 (7)0.0600 (7)0.0078 (6)0.0107 (6)0.0086 (6)
C10.059 (3)0.056 (3)0.071 (3)0.007 (2)0.015 (3)0.003 (2)
C20.054 (3)0.054 (3)0.059 (3)0.004 (2)0.006 (2)0.004 (2)
C30.051 (3)0.057 (3)0.069 (3)0.008 (2)0.014 (2)0.002 (2)
C40.043 (3)0.072 (3)0.072 (3)0.010 (2)0.015 (2)0.010 (3)
C50.068 (4)0.088 (4)0.066 (3)0.004 (3)0.020 (3)0.014 (3)
C60.101 (5)0.096 (5)0.062 (3)0.006 (4)0.022 (4)0.001 (3)
C70.085 (5)0.080 (4)0.078 (4)0.001 (3)0.025 (4)0.002 (3)
C80.075 (4)0.084 (4)0.079 (4)0.006 (3)0.025 (3)0.001 (3)
C90.066 (4)0.087 (4)0.080 (4)0.009 (3)0.025 (3)0.004 (3)
C100.047 (3)0.054 (3)0.082 (4)0.005 (2)0.016 (3)0.003 (2)
C110.054 (3)0.045 (2)0.062 (3)0.0037 (19)0.023 (2)0.000 (2)
C120.063 (4)0.083 (4)0.084 (4)0.004 (3)0.028 (3)0.010 (3)
C130.103 (6)0.104 (5)0.066 (4)0.005 (4)0.039 (4)0.021 (4)
C140.093 (5)0.072 (4)0.070 (4)0.012 (3)0.011 (4)0.003 (3)
C150.063 (4)0.081 (4)0.077 (4)0.010 (3)0.012 (3)0.000 (3)
C160.053 (3)0.068 (3)0.072 (4)0.003 (2)0.022 (3)0.002 (3)
C170.046 (3)0.057 (3)0.065 (3)0.001 (2)0.026 (2)0.010 (2)
C220.068 (4)0.063 (3)0.117 (5)0.010 (3)0.040 (4)0.008 (3)
C210.096 (6)0.086 (5)0.116 (6)0.021 (4)0.047 (5)0.045 (5)
C200.075 (4)0.115 (6)0.074 (4)0.003 (4)0.030 (3)0.016 (4)
C190.064 (3)0.085 (4)0.062 (3)0.005 (3)0.021 (3)0.002 (3)
C180.060 (3)0.062 (3)0.063 (3)0.005 (2)0.027 (3)0.003 (2)
C230.057 (3)0.039 (2)0.064 (3)0.0033 (19)0.018 (2)0.003 (2)
C240.081 (4)0.051 (3)0.067 (3)0.002 (2)0.011 (3)0.002 (2)
C250.108 (6)0.062 (3)0.080 (4)0.014 (4)0.011 (4)0.002 (3)
C260.063 (5)0.084 (5)0.152 (8)0.008 (3)0.005 (5)0.024 (5)
C270.060 (5)0.105 (5)0.169 (9)0.016 (4)0.043 (5)0.029 (6)
C280.076 (4)0.074 (4)0.080 (4)0.010 (3)0.032 (3)0.012 (3)
C290.068 (3)0.057 (3)0.039 (2)0.006 (2)0.016 (2)0.002 (2)
C300.079 (4)0.057 (3)0.060 (3)0.005 (3)0.014 (3)0.003 (3)
C310.083 (4)0.075 (4)0.062 (3)0.011 (3)0.033 (3)0.003 (3)
C320.091 (5)0.087 (4)0.076 (4)0.004 (3)0.049 (4)0.009 (3)
C330.139 (6)0.062 (3)0.099 (5)0.025 (4)0.062 (5)0.003 (3)
C340.104 (5)0.053 (3)0.083 (4)0.008 (3)0.047 (4)0.008 (3)
P10.0735 (10)0.0870 (10)0.0523 (8)0.0103 (8)0.0079 (7)0.0002 (7)
F10.164 (5)0.106 (3)0.122 (3)0.052 (3)0.044 (3)0.016 (3)
F20.093 (3)0.172 (5)0.133 (4)0.041 (3)0.003 (3)0.037 (4)
F30.206 (6)0.159 (4)0.084 (3)0.084 (4)0.053 (3)0.007 (3)
F40.157 (5)0.128 (4)0.093 (3)0.013 (3)0.013 (3)0.034 (3)
F50.141 (5)0.162 (5)0.107 (3)0.049 (3)0.003 (3)0.026 (3)
F60.135 (4)0.230 (6)0.097 (3)0.043 (4)0.045 (3)0.075 (4)
Geometric parameters (Å, º) top
Ag1—S42.6040 (13)C13—C141.335 (10)
Ag1—S22.6059 (15)C13—H13A0.9300
Ag1—S12.6241 (14)C14—C151.373 (9)
Ag1—S32.6809 (13)C14—H14A0.9300
S1—C111.788 (6)C15—C161.370 (9)
S1—C41.827 (5)C15—H15A0.9300
S2—C171.774 (5)C16—H16A0.9300
S2—C51.814 (6)C17—C181.385 (7)
S3—C291.770 (5)C17—C221.394 (8)
S3—C91.819 (6)C22—C211.396 (11)
S4—C231.778 (5)C22—H22A0.9300
S4—C101.821 (5)C21—C201.339 (11)
C1—C10i1.497 (6)C21—H21A0.9300
C1—C21.513 (7)C20—C191.363 (9)
C1—H1A0.9700C20—H20A0.9300
C1—H1B0.9700C19—C181.353 (8)
C2—C31.522 (7)C19—H19A0.9300
C2—H2A0.9700C18—H18A0.9300
C2—H2B0.9700C23—C241.381 (7)
C3—C41.506 (7)C23—C281.387 (7)
C3—H3A0.9700C24—C251.376 (9)
C3—H3B0.9700C24—H24A0.9300
C4—H4A0.9700C25—C261.348 (11)
C4—H4B0.9700C25—H25A0.9300
C5—C6ii1.483 (8)C26—C271.398 (11)
C5—H5A0.9700C26—H26A0.9300
C5—H5B0.9700C27—C281.374 (10)
C6—C5iii1.483 (8)C27—H27A0.9300
C6—C71.567 (9)C28—H28A0.9300
C6—H6A0.9700C29—C301.392 (8)
C6—H6B0.9700C29—C341.397 (8)
C7—C81.470 (9)C30—C311.382 (8)
C7—H7A0.9700C30—H30A0.9300
C7—H7B0.9700C31—C321.356 (8)
C8—C91.523 (9)C31—H31A0.9300
C8—H8A0.9700C32—C331.360 (9)
C8—H8B0.9700C32—H32A0.9300
C9—H9A0.9700C33—C341.365 (8)
C9—H9B0.9700C33—H33A0.9300
C10—C1iv1.497 (6)C34—H34A0.9300
C10—H10A0.9700P1—F11.564 (5)
C10—H10B0.9700P1—F31.564 (5)
C11—C121.374 (8)P1—F51.566 (5)
C11—C161.385 (8)P1—F21.572 (5)
C12—C131.406 (9)P1—F41.570 (5)
C12—H12A0.9300P1—F61.578 (5)
S4—Ag1—S2120.18 (5)C13—C12—H12A120.5
S4—Ag1—S1105.66 (4)C14—C13—C12121.6 (6)
S2—Ag1—S1120.61 (5)C14—C13—H13A119.2
S4—Ag1—S3100.97 (4)C12—C13—H13A119.2
S2—Ag1—S399.81 (5)C13—C14—C15119.4 (6)
S1—Ag1—S3106.64 (4)C13—C14—H14A120.3
C11—S1—C4101.5 (2)C15—C14—H14A120.3
C11—S1—Ag1106.98 (16)C16—C15—C14120.3 (6)
C4—S1—Ag1107.22 (17)C16—C15—H15A119.9
C17—S2—C5100.1 (3)C14—C15—H15A119.9
C17—S2—Ag1110.84 (15)C15—C16—C11121.0 (5)
C5—S2—Ag1119.0 (2)C15—C16—H16A119.5
C29—S3—C9103.4 (3)C11—C16—H16A119.5
C29—S3—Ag1101.39 (17)C18—C17—C22118.0 (5)
C9—S3—Ag1109.7 (2)C18—C17—S2122.6 (4)
C23—S4—C10103.3 (2)C22—C17—S2119.4 (4)
C23—S4—Ag1111.77 (15)C21—C22—C17118.9 (6)
C10—S4—Ag1109.53 (16)C21—C22—H22A120.5
C10i—C1—C2115.0 (4)C17—C22—H22A120.5
C10i—C1—H1A108.5C20—C21—C22121.4 (7)
C2—C1—H1A108.5C20—C21—H21A119.3
C10i—C1—H1B108.5C22—C21—H21A119.3
C2—C1—H1B108.5C21—C20—C19119.7 (7)
H1A—C1—H1B107.5C21—C20—H20A120.2
C1—C2—C3110.5 (4)C19—C20—H20A120.2
C1—C2—H2A109.6C18—C19—C20120.9 (6)
C3—C2—H2A109.6C18—C19—H19A119.6
C1—C2—H2B109.6C20—C19—H19A119.6
C3—C2—H2B109.6C19—C18—C17121.1 (5)
H2A—C2—H2B108.1C19—C18—H18A119.4
C4—C3—C2113.9 (4)C17—C18—H18A119.4
C4—C3—H3A108.8C24—C23—C28119.7 (5)
C2—C3—H3A108.8C24—C23—S4122.7 (4)
C4—C3—H3B108.8C28—C23—S4117.6 (4)
C2—C3—H3B108.8C23—C24—C25119.8 (6)
H3A—C3—H3B107.7C23—C24—H24A120.1
C3—C4—S1114.5 (3)C25—C24—H24A120.1
C3—C4—H4A108.6C26—C25—C24122.0 (7)
S1—C4—H4A108.6C26—C25—H25A119.0
C3—C4—H4B108.6C24—C25—H25A119.0
S1—C4—H4B108.6C25—C26—C27118.0 (7)
H4A—C4—H4B107.6C25—C26—H26A121.0
C6ii—C5—S2115.8 (4)C27—C26—H26A121.0
C6ii—C5—H5A108.3C28—C27—C26121.6 (7)
S2—C5—H5A108.3C28—C27—H27A119.2
C6ii—C5—H5B108.3C26—C27—H27A119.2
S2—C5—H5B108.3C27—C28—C23118.9 (6)
H5A—C5—H5B107.4C27—C28—H28A120.6
C5iii—C6—C7111.2 (5)C23—C28—H28A120.6
C5iii—C6—H6A109.4C30—C29—C34117.5 (5)
C7—C6—H6A109.4C30—C29—S3117.6 (4)
C5iii—C6—H6B109.4C34—C29—S3124.8 (4)
C7—C6—H6B109.4C31—C30—C29120.6 (5)
H6A—C6—H6B108.0C31—C30—H30A119.7
C8—C7—C6112.0 (5)C29—C30—H30A119.7
C8—C7—H7A109.2C32—C31—C30120.6 (5)
C6—C7—H7A109.2C32—C31—H31A119.7
C8—C7—H7B109.2C30—C31—H31A119.7
C6—C7—H7B109.2C31—C32—C33119.4 (6)
H7A—C7—H7B107.9C31—C32—H32A120.3
C7—C8—C9115.2 (5)C33—C32—H32A120.3
C7—C8—H8A108.5C34—C33—C32121.6 (5)
C9—C8—H8A108.5C34—C33—H33A119.2
C7—C8—H8B108.5C32—C33—H33A119.2
C9—C8—H8B108.5C33—C34—C29120.3 (5)
H8A—C8—H8B107.5C33—C34—H34A119.9
C8—C9—S3112.0 (4)C29—C34—H34A119.9
C8—C9—H9A109.2F1—P1—F389.0 (3)
S3—C9—H9A109.2F1—P1—F590.7 (3)
C8—C9—H9B109.2F3—P1—F585.9 (4)
S3—C9—H9B109.2F1—P1—F289.6 (3)
H9A—C9—H9B107.9F3—P1—F294.8 (4)
C1iv—C10—S4112.3 (4)F5—P1—F2179.2 (3)
C1iv—C10—H10A109.1F1—P1—F4178.7 (3)
S4—C10—H10A109.1F3—P1—F489.8 (3)
C1iv—C10—H10B109.1F5—P1—F489.0 (3)
S4—C10—H10B109.1F2—P1—F490.7 (3)
H10A—C10—H10B107.9F1—P1—F692.2 (3)
C12—C11—C16118.6 (5)F3—P1—F6176.4 (4)
C12—C11—S1119.8 (4)F5—P1—F690.7 (3)
C16—C11—S1121.6 (4)F2—P1—F688.6 (3)
C11—C12—C13119.1 (6)F4—P1—F689.0 (4)
C11—C12—H12A120.5
Symmetry codes: (i) x, y+1, z; (ii) x+1, y, z; (iii) x1, y, z; (iv) x, y1, z.
 

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