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In the crystal structure of {[Ag(BrO3)(C10H8N2)]·2.5H2O}n, the Ag atom is coordinated by the N atoms of two different spacer donor ligands [Ag—N = 2.147 (2) and 2.152 (2) Å, and N—Ag—N = 172.0 (1)°], but is connected only weakly to the O atoms of two different bromate counter-ions [Ag—O = 2.877 (3) and 2.972 (3) Å, and O—Ag—O = 162.3 (1)°]; the coordination geometry of the Ag atom is approximately planar. The (C10H8N2)Ag chains, which propagate along [10\overline 1], are cross-linked in the b direction by bromate anions and Ag...Ag [3.3197 (6) Å] interactions, thus forming sheets.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804005082/hb6022sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804005082/hb6022Isup2.hkl
Contains datablock I

CCDC reference: 238631

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.030
  • wR factor = 0.084
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... Br1 PLAT417_ALERT_2_B Short Inter D-H..H-D H2W1 .. H2W1 .. 1.83 Ang. PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.864(10) ...... 5.00 su-Rat O1W -H1W2 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.87(5), Rep 0.870(10) ...... 5.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.864(10) ...... 5.00 su-Rat O2W -H2W2 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O1W -H2# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.87(5), Rep 0.870(10) ...... 5.00 su-Rat O2W -H3# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O2W -H4# 1.555 1.555
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.201 0.416 Tmin' and Tmax expected: 0.185 0.345 RR' = 0.900 Please check that your absorption correction is appropriate. 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 ............ 0.50 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.83 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.83 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.11 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.862(10) ...... 4.00 su-Rat O1W -H1W1 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 107(4), Rep 107.1(17) ...... 2.35 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 106(5), Rep 105.7(17) ...... 2.94 su-Rat H2W1 -O2W -H2W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.22 Ratio
Alert level G FORMU01_ALERT_1_G 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: C10 H13 Ag1 Br1 N2 O5.5 Atom count from _chemical_formula_moiety:C10 H13 Ag1 Br1 N2 O32.5 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.830 Tmax scaled 0.345 Tmin scaled 0.167
0 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 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: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[bromatosilver(I)-µ-4,4'-bipyridine] 2.5-hydrate] top
Crystal data top
[Ag(BrO3)(C10H8N2)]·2.5H2OF(000) = 852
Mr = 437.00Dx = 2.128 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4053 reflections
a = 13.1128 (8) Åθ = 2.4–28.2°
b = 6.9843 (4) ŵ = 4.43 mm1
c = 15.3908 (9) ÅT = 298 K
β = 104.647 (1)°Column, colorless
V = 1363.74 (14) Å30.37 × 0.25 × 0.24 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
3066 independent reflections
Radiation source: fine-focus sealed tube2650 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
φ and ω scanθmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1416
Tmin = 0.201, Tmax = 0.416k = 79
7759 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0534P)2 + 0.025P]
where P = (Fo2 + 2Fc2)/3
3066 reflections(Δ/σ)max = 0.001
196 parametersΔρmax = 0.67 e Å3
9 restraintsΔρmin = 0.77 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ag10.029037 (19)1.22818 (4)0.512076 (16)0.04481 (11)
Br10.24221 (2)0.90876 (5)0.687253 (18)0.04126 (11)
O10.1424 (2)1.0416 (5)0.6374 (2)0.0765 (9)
O20.2229 (2)0.7032 (4)0.63352 (18)0.0638 (7)
O30.3442 (2)1.0075 (5)0.6621 (2)0.0782 (9)
O1w0.3858 (3)0.4166 (7)0.6336 (4)0.1110 (13)
H1w10.437 (3)0.496 (6)0.638 (5)0.133*
H1w20.335 (3)0.479 (7)0.647 (5)0.133*
O2w0.5197 (4)0.1357 (9)0.4411 (3)0.1181 (15)
H2w10.552 (5)0.043 (7)0.475 (3)0.142*
H2w20.541 (5)0.132 (9)0.393 (3)0.142*
O3w0.50000.50000.50000.156 (3)
H3w10.496 (18)0.396 (18)0.527 (14)0.187*0.50
H3w20.554 (9)0.56 (3)0.528 (13)0.187*0.50
N10.12038 (18)1.1979 (3)0.60900 (15)0.0312 (5)
N20.42709 (18)1.2083 (4)0.92607 (15)0.0325 (5)
C10.2248 (2)1.2329 (4)0.58523 (19)0.0334 (6)
H10.25671.26250.52560.040*
C20.2864 (2)1.2267 (4)0.64597 (18)0.0298 (6)
H20.35831.25090.62700.036*
C30.24043 (19)1.1841 (4)0.73521 (15)0.0236 (5)
C40.13304 (19)1.1463 (4)0.75920 (17)0.0285 (5)
H40.09951.11610.81840.034*
C50.0763 (2)1.1534 (4)0.69566 (18)0.0316 (6)
H50.00461.12650.71300.038*
C60.4693 (2)1.1531 (4)0.84139 (19)0.0340 (6)
H60.54071.12260.82440.041*
C70.41121 (19)1.1396 (4)0.77813 (17)0.0286 (5)
H70.44331.10080.71980.034*
C80.30410 (19)1.1847 (4)0.80251 (16)0.0239 (5)
C90.2606 (2)1.2366 (4)0.89162 (18)0.0305 (6)
H90.18911.26390.91130.037*
C100.3239 (2)1.2471 (4)0.95023 (18)0.0329 (6)
H100.29371.28291.00930.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.04628 (17)0.05660 (18)0.04451 (16)0.00313 (10)0.03546 (12)0.00064 (10)
Br10.03603 (18)0.0553 (2)0.03380 (17)0.00055 (12)0.01128 (12)0.00039 (12)
O10.0561 (17)0.102 (2)0.0773 (18)0.0303 (15)0.0278 (14)0.0340 (17)
O20.0678 (17)0.0637 (17)0.0616 (16)0.0100 (13)0.0196 (13)0.0159 (13)
O30.0446 (15)0.094 (2)0.103 (2)0.0260 (15)0.0312 (15)0.0179 (19)
O1w0.088 (3)0.114 (3)0.128 (3)0.000 (2)0.020 (3)0.007 (3)
O2w0.092 (3)0.187 (5)0.079 (2)0.018 (3)0.029 (2)0.019 (3)
O3w0.108 (6)0.217 (12)0.123 (7)0.003 (6)0.008 (5)0.001 (7)
N10.0318 (12)0.0361 (12)0.0321 (12)0.0023 (9)0.0201 (9)0.0033 (10)
N20.0302 (12)0.0432 (13)0.0311 (11)0.0053 (10)0.0209 (10)0.0008 (10)
C10.0338 (15)0.0422 (16)0.0270 (13)0.0010 (11)0.0129 (11)0.0011 (11)
C20.0280 (13)0.0383 (15)0.0262 (12)0.0032 (10)0.0128 (10)0.0004 (10)
C30.0247 (12)0.0254 (12)0.0242 (12)0.0004 (9)0.0124 (9)0.0019 (9)
C40.0240 (12)0.0365 (14)0.0269 (12)0.0008 (10)0.0099 (10)0.0013 (11)
C50.0248 (13)0.0370 (15)0.0368 (14)0.0004 (11)0.0150 (11)0.0010 (12)
C60.0247 (13)0.0410 (16)0.0409 (14)0.0017 (11)0.0172 (11)0.0017 (12)
C70.0242 (12)0.0366 (14)0.0271 (12)0.0004 (10)0.0101 (10)0.0011 (11)
C80.0248 (12)0.0259 (12)0.0242 (11)0.0020 (9)0.0120 (9)0.0014 (10)
C90.0232 (13)0.0421 (16)0.0282 (13)0.0015 (10)0.0104 (10)0.0007 (10)
C100.0320 (15)0.0463 (17)0.0238 (12)0.0039 (11)0.0131 (11)0.0038 (11)
Geometric parameters (Å, º) top
Ag1—N12.147 (2)N2—Ag1iii2.152 (2)
Ag1—N2i2.152 (2)C1—C21.382 (4)
Ag1—O12.877 (3)C1—H10.9300
Ag1—O2ii2.972 (3)C2—C31.385 (4)
Ag1—Ag1ii3.3197 (6)C2—H20.9300
Br1—O11.629 (3)C3—C41.388 (3)
Br1—O31.637 (3)C3—C81.486 (3)
Br1—O21.644 (3)C4—C51.371 (3)
O1w—H1w10.862 (10)C4—H40.9300
O1w—H1w20.864 (10)C5—H50.9300
O2w—H2w10.870 (10)C6—C71.383 (3)
O2w—H2w20.864 (10)C6—H60.9300
O3w—H3w10.849 (10)C7—C81.395 (3)
O3w—H3w20.848 (10)C7—H70.9300
N1—C11.347 (4)C8—C91.393 (4)
N1—C51.349 (4)C9—C101.373 (4)
N2—C101.337 (4)C9—H90.9300
N2—C61.338 (4)C10—H100.9300
N1—Ag1—N2i172.0 (1)C1—C2—H2120.1
N1—Ag1—O188.2 (1)C3—C2—H2120.1
N1—Ag1—O2ii91.1 (1)C2—C3—C4117.5 (2)
N2i—Ag1—O190.3 (1)C2—C3—C8120.7 (2)
N2i—Ag1—O2ii92.81 (9)C4—C3—C8121.8 (2)
O1—Ag1—O2ii162.3 (1)C5—C4—C3120.0 (2)
N1—Ag1—Ag1ii99.63 (7)C5—C4—H4120.0
N2i—Ag1—Ag1ii86.18 (7)C3—C4—H4120.0
O1—Ag1—Ag1ii58.52 (7)N1—C5—C4122.7 (2)
O2ii—Ag1—Ag1ii104.30 (5)N1—C5—H5118.7
O1—Br1—O3104.86 (17)C4—C5—H5118.7
O1—Br1—O2104.90 (17)N2—C6—C7122.6 (2)
O3—Br1—O2106.24 (15)N2—C6—H6118.7
Br1—O1—Ag1166.38 (18)C7—C6—H6118.7
H1w1—O1w—H1w2107.1 (17)C6—C7—C8119.5 (2)
H2w1—O2w—H2w2105.7 (17)C6—C7—H7120.3
H3w1—O3w—H3w2109.9 (19)C8—C7—H7120.3
C1—N1—C5117.5 (2)C9—C8—C7117.2 (2)
C1—N1—Ag1120.05 (18)C9—C8—C3121.7 (2)
C5—N1—Ag1122.37 (18)C7—C8—C3121.1 (2)
C10—N2—C6118.0 (2)C10—C9—C8119.7 (3)
C10—N2—Ag1iii121.96 (18)C10—C9—H9120.1
C6—N2—Ag1iii119.35 (18)C8—C9—H9120.1
N1—C1—C2122.5 (3)N2—C10—C9122.9 (3)
N1—C1—H1118.7N2—C10—H10118.5
C2—C1—H1118.7C9—C10—H10118.5
C1—C2—C3119.7 (3)
O3—Br1—O1—Ag176.8 (8)C8—C3—C4—C5177.8 (2)
O2—Br1—O1—Ag134.9 (8)C1—N1—C5—C41.2 (4)
N1—Ag1—O1—Br1136.6 (7)Ag1—N1—C5—C4175.5 (2)
N2i—Ag1—O1—Br151.2 (7)C3—C4—C5—N10.6 (4)
O2ii—Ag1—O1—Br148.9 (8)C10—N2—C6—C71.6 (4)
Ag1ii—Ag1—O1—Br134.2 (7)Ag1iii—N2—C6—C7169.3 (2)
O1—Ag1—N1—C1168.7 (2)N2—C6—C7—C80.0 (4)
O2ii—Ag1—N1—C16.3 (2)C6—C7—C8—C91.8 (4)
Ag1ii—Ag1—N1—C1111.0 (2)C6—C7—C8—C3176.0 (3)
O1—Ag1—N1—C514.7 (2)C2—C3—C8—C9147.8 (3)
O2ii—Ag1—N1—C5177.0 (2)C4—C3—C8—C930.5 (4)
Ag1ii—Ag1—N1—C572.3 (2)C2—C3—C8—C730.0 (4)
C5—N1—C1—C20.7 (4)C4—C3—C8—C7151.8 (3)
Ag1—N1—C1—C2176.1 (2)C7—C8—C9—C102.0 (4)
N1—C1—C2—C30.4 (4)C3—C8—C9—C10175.8 (2)
C1—C2—C3—C41.0 (4)C6—N2—C10—C91.4 (4)
C1—C2—C3—C8177.4 (3)Ag1iii—N2—C10—C9169.3 (2)
C2—C3—C4—C50.5 (4)C8—C9—C10—N20.5 (4)
Symmetry codes: (i) x+1/2, y+5/2, z1/2; (ii) x, y+2, z+1; (iii) x1/2, y+5/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O20.86 (1)2.12 (3)2.927 (5)155 (6)
O1w—H1w1···O3w0.86 (1)2.46 (6)2.894 (5)112 (5)
O2w—H2w1···O2wiv0.87 (1)2.18 (5)2.76 (1)124 (5)
O2w—H2w2···O3v0.86 (1)2.13 (4)2.853 (5)141 (5)
Symmetry codes: (iv) x+1, y, z+1; (v) x+1, y+1, z+1.
 

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