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Crystals of KAgCO3 belong to an order-disorder (OD) family of structures composed of layers of two kinds. There are two polytypes with a maximum degree of order [MDO1: Pccb; MDO2: Ibca, doubled a-axis compared with MDO1], which are both realised to a different extent in two crystals under investigation [volume fraction MDO1:MDO2 in crystal (I): 0.0216:0.9784 (3) and in crystal (II): 0.9657:0.0343 (3)]. Sharp diffraction spots and the absence of diffuse scattering indicate highly ordered macroscopic domains. The structure of KAgCO3 was refined concurrently against all reflections using an allotwin model (addition of the intensities of both domains). It is shown that a disorder model refined against reflections of only one domain can lead to a significant overestimation of the volume fraction of this domain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615004138/wf5114sup1.cif
Contains datablocks kagco3_crystal1_mdo2, kagco3_crystal1_mdo1, kagco3_crystal2_mdo1, kagco3_crystal2_mdo2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615004138/wf5114kagco3_crystal1_mdo2sup2.hkl
Contains datablock kagco3_crystal1_mdo2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615004138/wf5114kagco3_crystal1_mdo1sup3.hkl
Contains datablock kagco3_crystal1_mdo1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615004138/wf5114kagco3_crystal2_mdo2sup4.hkl
Contains datablock kagco3_crystal2_mdo2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615004138/wf5114kagco3_crystal2_mdo1sup5.hkl
Contains datablock kagco3_crystal2_mdo1

CCDC references: 1051453; 1051454; 1051455; 1051456

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2012); cell refinement: SAINT-Plus (Bruker, 2012); data reduction: SAINT-Plus (Bruker, 2012); program(s) used to solve structure: by isomorphous structure method; program(s) used to refine structure: JANA 2006 (Petříček et al., 2014); molecular graphics: ATOMS (Dowty, 2006).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(kagco3_crystal1_mdo2) top
Crystal data top
CAgKO3F(000) = 768
Mr = 207Dx = 3.931 Mg m3
Orthorhombic, IbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2b 2cCell parameters from 7787 reflections
a = 20.3892 (4) Åθ = 3.7–44.2°
b = 5.7721 (1) ŵ = 6.77 mm1
c = 5.9409 (1) ÅT = 293 K
V = 699.18 (2) Å3Plate, translucent yellow
Z = 80.12 × 0.08 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1961 independent reflections
Radiation source: X-ray tube1371 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.028
ω and ϕ–scansθmax = 44.5°, θmin = 4°
Absorption correction: multi-scan
SADABS
h = 3838
Tmin = 0.53, Tmax = 0.94k = 1110
19643 measured reflectionsl = 1111
Refinement top
Refinement on F23 constraints
R[F2 > 2σ(F2)] = 0.020Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.030(Δ/σ)max = 0.030
S = 1.57Δρmax = 0.52 e Å3
1961 reflectionsΔρmin = 1.50 e Å3
42 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 830 (40)
Crystal data top
CAgKO3V = 699.18 (2) Å3
Mr = 207Z = 8
Orthorhombic, IbcaMo Kα radiation
a = 20.3892 (4) ŵ = 6.77 mm1
b = 5.7721 (1) ÅT = 293 K
c = 5.9409 (1) Å0.12 × 0.08 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1961 independent reflections
Absorption correction: multi-scan
SADABS
1371 reflections with I > 3σ(I)
Tmin = 0.53, Tmax = 0.94Rint = 0.028
19643 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02042 parameters
wR(F2) = 0.0300 restraints
S = 1.57Δρmax = 0.52 e Å3
1961 reflectionsΔρmin = 1.50 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K10.180488 (15)00.250.01736 (8)
Ag100.250.365568 (17)0.01846 (4)
C10.12715 (5)0.50.250.0132 (2)
O10.09652 (4)0.36441 (11)0.38796 (11)0.01823 (16)
O20.18918 (5)0.50.250.0209 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.01486 (12)0.01646 (15)0.02075 (15)000.00014 (8)
Ag10.01520 (6)0.02427 (7)0.01592 (6)0.00635 (3)00
C10.0114 (4)0.0128 (4)0.0154 (4)000.0005 (3)
O10.0155 (3)0.0200 (3)0.0192 (3)0.0041 (2)0.0007 (2)0.0048 (2)
O20.0101 (3)0.0225 (4)0.0302 (5)000.0025 (3)
Geometric parameters (Å, º) top
K1—K1i4.1059 (3)K1—O1xii2.8583 (7)
K1—K1ii4.1059 (3)K1—O2x2.8915 (1)
K1—K1iii4.0453 (3)K1—O22.8915 (1)
K1—K1iv4.0453 (3)K1—O2iv2.6574 (10)
K1—K1v4.1416 (1)K1—O2v2.9757 (1)
K1—K1vi4.1416 (1)K1—O2vi2.9757 (1)
K1—K1vii4.1416 (1)Ag1—Ag1ix3.1961 (1)
K1—K1viii4.1416 (1)Ag1—Ag1xiii3.1961 (1)
K1—Ag14.0120 (3)Ag1—Ag1xiv3.2986 (1)
K1—Ag1ix4.0120 (3)Ag1—Ag1xv3.2986 (1)
K1—C1x3.0842 (4)Ag1—Ag1xii2.9705 (2)
K1—C13.0842 (4)Ag1—Ag1xvi2.9705 (2)
K1—C1v3.1633 (4)Ag1—O12.0801 (7)
K1—C1vi3.1633 (4)Ag1—O1xvii2.0801 (7)
K1—O12.8333 (7)C1—O11.2939 (8)
K1—O1xi2.8333 (7)C1—O1xviii1.2939 (8)
K1—O1vi2.8583 (7)C1—O21.2647 (14)
K1i—K1—K1ii92.681 (8)Ag1ix—K1—O2x72.374 (19)
K1i—K1—K1iii61.069 (4)Ag1ix—K1—O2114.53 (2)
K1i—K1—K1iv61.069 (4)Ag1ix—K1—O2iv156.5272 (19)
K1i—K1—K1v58.743 (4)Ag1ix—K1—O2v83.326 (18)
K1i—K1—K1vi121.257 (7)Ag1ix—K1—O2vi103.029 (18)
K1i—K1—K1vii58.743 (4)C1x—K1—C1138.70 (3)
K1i—K1—K1viii121.257 (7)C1x—K1—C1v83.037 (9)
K1i—K1—Ag1139.204 (4)C1x—K1—C1vi83.037 (9)
K1i—K1—Ag1ix120.626 (4)C1x—K1—O1118.79 (2)
K1i—K1—C1x104.090 (13)C1x—K1—O1xi24.797 (19)
K1i—K1—C1104.090 (13)C1x—K1—O1vi62.132 (16)
K1i—K1—C1v63.768 (19)C1x—K1—O1xii92.579 (19)
K1i—K1—C1vi156.45 (2)C1x—K1—O2x24.16 (3)
K1i—K1—O1128.789 (13)C1x—K1—O2162.87 (3)
K1i—K1—O1xi101.999 (14)C1x—K1—O2iv110.65 (2)
K1i—K1—O1vi163.319 (13)C1x—K1—O2v91.203 (7)
K1i—K1—O1xii82.480 (14)C1x—K1—O2vi91.203 (7)
K1i—K1—O2x87.575 (14)C1—K1—C1v83.037 (9)
K1i—K1—O287.575 (14)C1—K1—C1vi83.037 (9)
K1i—K1—O2iv46.341 (4)C1—K1—O124.797 (19)
K1i—K1—O2v40.246 (19)C1—K1—O1xi118.79 (2)
K1i—K1—O2vi132.93 (2)C1—K1—O1vi92.579 (19)
K1ii—K1—K1iii61.069 (4)C1—K1—O1xii62.132 (16)
K1ii—K1—K1iv61.069 (4)C1—K1—O2x162.87 (3)
K1ii—K1—K1v121.257 (7)C1—K1—O224.16 (3)
K1ii—K1—K1vi58.743 (4)C1—K1—O2iv110.65 (2)
K1ii—K1—K1vii121.257 (7)C1—K1—O2v91.203 (7)
K1ii—K1—K1viii58.743 (4)C1—K1—O2vi91.203 (7)
K1ii—K1—Ag1120.626 (4)C1v—K1—C1vi139.78 (3)
K1ii—K1—Ag1ix139.204 (4)C1v—K1—O193.664 (19)
K1ii—K1—C1x104.090 (13)C1v—K1—O1xi61.354 (16)
K1ii—K1—C1104.090 (13)C1v—K1—O1vi120.05 (2)
K1ii—K1—C1v156.45 (2)C1v—K1—O1xii24.139 (19)
K1ii—K1—C1vi63.768 (19)C1v—K1—O2x91.207 (7)
K1ii—K1—O1101.999 (14)C1v—K1—O291.207 (7)
K1ii—K1—O1xi128.789 (13)C1v—K1—O2iv110.109 (19)
K1ii—K1—O1vi82.480 (14)C1v—K1—O2v23.52 (3)
K1ii—K1—O1xii163.319 (13)C1v—K1—O2vi163.30 (3)
K1ii—K1—O2x87.575 (14)C1vi—K1—O161.354 (16)
K1ii—K1—O287.575 (14)C1vi—K1—O1xi93.664 (19)
K1ii—K1—O2iv46.341 (4)C1vi—K1—O1vi24.139 (19)
K1ii—K1—O2v132.93 (2)C1vi—K1—O1xii120.05 (2)
K1ii—K1—O2vi40.246 (19)C1vi—K1—O2x91.207 (7)
K1iii—K1—K1iv91.031 (8)C1vi—K1—O291.207 (7)
K1iii—K1—K1v60.188 (4)C1vi—K1—O2iv110.109 (19)
K1iii—K1—K1vi60.188 (4)C1vi—K1—O2v163.30 (3)
K1iii—K1—K1vii119.812 (6)C1vi—K1—O2vi23.52 (3)
K1iii—K1—K1viii119.812 (6)O1—K1—O1xi105.65 (2)
K1iii—K1—Ag1154.071 (5)O1—K1—O1vi67.892 (19)
K1iii—K1—Ag1ix112.714 (4)O1—K1—O1xii69.663 (19)
K1iii—K1—C1x65.13 (2)O1—K1—O2x141.08 (2)
K1iii—K1—C1156.16 (2)O1—K1—O245.25 (2)
K1iii—K1—C1v103.940 (13)O1—K1—O2iv127.176 (15)
K1iii—K1—C1vi103.940 (13)O1—K1—O2v108.950 (18)
K1iii—K1—O1162.380 (14)O1—K1—O2vi75.357 (17)
K1iii—K1—O1xi83.901 (14)O1xi—K1—O1vi69.663 (19)
K1iii—K1—O1vi102.966 (13)O1xi—K1—O1xii67.892 (19)
K1iii—K1—O1xii127.956 (13)O1xi—K1—O2x45.25 (2)
K1iii—K1—O2x40.971 (19)O1xi—K1—O2141.08 (2)
K1iii—K1—O2132.00 (2)O1xi—K1—O2iv127.176 (15)
K1iii—K1—O2iv45.515 (4)O1xi—K1—O2v75.357 (17)
K1iii—K1—O2v87.609 (13)O1xi—K1—O2vi108.950 (18)
K1iii—K1—O2vi87.609 (13)O1vi—K1—O1xii106.41 (2)
K1iv—K1—K1v119.812 (6)O1vi—K1—O2x76.315 (17)
K1iv—K1—K1vi119.812 (6)O1vi—K1—O2108.059 (17)
K1iv—K1—K1vii60.188 (4)O1vi—K1—O2iv126.797 (15)
K1iv—K1—K1viii60.188 (4)O1vi—K1—O2v141.89 (2)
K1iv—K1—Ag1112.714 (4)O1vi—K1—O2vi44.32 (2)
K1iv—K1—Ag1ix154.071 (5)O1xii—K1—O2x108.059 (17)
K1iv—K1—C1x156.16 (2)O1xii—K1—O276.315 (17)
K1iv—K1—C165.13 (2)O1xii—K1—O2iv126.797 (15)
K1iv—K1—C1v103.940 (13)O1xii—K1—O2v44.32 (2)
K1iv—K1—C1vi103.940 (13)O1xii—K1—O2vi141.89 (2)
K1iv—K1—O183.901 (14)O2x—K1—O2172.97 (3)
K1iv—K1—O1xi162.380 (14)O2x—K1—O2iv86.49 (2)
K1iv—K1—O1vi127.956 (13)O2x—K1—O2v89.7910 (17)
K1iv—K1—O1xii102.966 (13)O2x—K1—O2vi89.7910 (17)
K1iv—K1—O2x132.00 (2)O2—K1—O2iv86.49 (2)
K1iv—K1—O240.971 (19)O2—K1—O2v89.7910 (17)
K1iv—K1—O2iv45.515 (4)O2—K1—O2vi89.7910 (17)
K1iv—K1—O2v87.609 (13)O2iv—K1—O2v86.586 (19)
K1iv—K1—O2vi87.609 (13)O2iv—K1—O2vi86.586 (19)
K1v—K1—K1vi91.6513 (14)O2v—K1—O2vi173.17 (3)
K1v—K1—K1vii88.3487 (14)K1—Ag1—K1xvii160.293 (3)
K1v—K1—K1viii180.0 (5)K1—Ag1—Ag1ix66.5272 (19)
K1v—K1—Ag1111.924 (7)K1—Ag1—Ag1xiii104.5523 (18)
K1v—K1—Ag1ix68.076 (5)K1—Ag1—Ag1xiv76.5954 (12)
K1v—K1—C1x49.301 (7)K1—Ag1—Ag1xv113.4259 (19)
K1v—K1—C1130.699 (8)K1—Ag1—Ag1xii80.1464 (16)
K1v—K1—C1v47.662 (7)K1—Ag1—Ag1xvi99.8536 (16)
K1v—K1—C1vi132.338 (8)K1—Ag1—O142.041 (18)
K1v—K1—O1136.454 (16)K1—Ag1—O1xvii139.868 (18)
K1v—K1—O1xi43.546 (14)K1xvii—Ag1—Ag1ix104.5523 (18)
K1v—K1—O1vi110.420 (14)K1xvii—Ag1—Ag1xiii66.5272 (19)
K1v—K1—O1xii69.580 (13)K1xvii—Ag1—Ag1xiv113.4259 (19)
K1v—K1—O2x45.9302 (14)K1xvii—Ag1—Ag1xv76.5954 (12)
K1v—K1—O2134.0698 (15)K1xvii—Ag1—Ag1xii80.1464 (16)
K1v—K1—O2iv90.000 (6)K1xvii—Ag1—Ag1xvi99.8536 (16)
K1v—K1—O2v44.2789 (14)K1xvii—Ag1—O1139.868 (18)
K1v—K1—O2vi135.7211 (15)K1xvii—Ag1—O1xvii42.041 (18)
K1vi—K1—K1vii180.0 (5)Ag1ix—Ag1—Ag1xiii129.111 (4)
K1vi—K1—K1viii88.3487 (14)Ag1ix—Ag1—Ag1xiv54.407 (3)
K1vi—K1—Ag197.348 (6)Ag1ix—Ag1—Ag1xv176.482 (4)
K1vi—K1—Ag1ix82.652 (5)Ag1ix—Ag1—Ag1xii64.555 (2)
K1vi—K1—C1x49.301 (7)Ag1ix—Ag1—Ag1xvi115.445 (2)
K1vi—K1—C1130.699 (8)Ag1ix—Ag1—O1108.311 (18)
K1vi—K1—C1v132.338 (8)Ag1ix—Ag1—O1xvii74.976 (17)
K1vi—K1—C1vi47.662 (7)Ag1xiii—Ag1—Ag1xiv176.482 (4)
K1vi—K1—O1108.051 (14)Ag1xiii—Ag1—Ag1xv54.407 (3)
K1vi—K1—O1xi71.949 (13)Ag1xiii—Ag1—Ag1xii64.555 (2)
K1vi—K1—O1vi43.071 (14)Ag1xiii—Ag1—Ag1xvi115.445 (2)
K1vi—K1—O1xii136.929 (16)Ag1xiii—Ag1—O174.976 (17)
K1vi—K1—O2x45.9302 (14)Ag1xiii—Ag1—O1xvii108.311 (18)
K1vi—K1—O2134.0698 (15)Ag1xiv—Ag1—Ag1xv122.075 (4)
K1vi—K1—O2iv90.000 (6)Ag1xiv—Ag1—Ag1xii118.962 (2)
K1vi—K1—O2v135.7211 (15)Ag1xiv—Ag1—Ag1xvi61.038 (2)
K1vi—K1—O2vi44.2789 (14)Ag1xiv—Ag1—O1104.289 (17)
K1vii—K1—K1viii91.6513 (14)Ag1xiv—Ag1—O1xvii72.015 (18)
K1vii—K1—Ag182.652 (5)Ag1xv—Ag1—Ag1xii118.962 (2)
K1vii—K1—Ag1ix97.348 (6)Ag1xv—Ag1—Ag1xvi61.038 (2)
K1vii—K1—C1x130.699 (8)Ag1xv—Ag1—O172.015 (18)
K1vii—K1—C149.301 (7)Ag1xv—Ag1—O1xvii104.289 (17)
K1vii—K1—C1v47.662 (7)Ag1xii—Ag1—Ag1xvi180.0 (5)
K1vii—K1—C1vi132.338 (8)Ag1xii—Ag1—O193.667 (18)
K1vii—K1—O171.949 (13)Ag1xii—Ag1—O1xvii93.667 (18)
K1vii—K1—O1xi108.051 (14)Ag1xvi—Ag1—O186.333 (18)
K1vii—K1—O1vi136.929 (16)Ag1xvi—Ag1—O1xvii86.333 (18)
K1vii—K1—O1xii43.071 (14)O1—Ag1—O1xvii172.67 (3)
K1vii—K1—O2x134.0698 (15)K1—C1—K1xix138.70 (4)
K1vii—K1—O245.9302 (14)K1—C1—K1vii83.037 (13)
K1vii—K1—O2iv90.000 (6)K1—C1—K1viii83.037 (13)
K1vii—K1—O2v44.2789 (14)K1—C1—O166.69 (3)
K1vii—K1—O2vi135.7211 (15)K1—C1—O1xviii137.41 (3)
K1viii—K1—Ag168.076 (5)K1—C1—O269.35 (2)
K1viii—K1—Ag1ix111.924 (7)K1xix—C1—K1vii83.037 (13)
K1viii—K1—C1x130.699 (8)K1xix—C1—K1viii83.037 (13)
K1viii—K1—C149.301 (7)K1xix—C1—O1137.41 (3)
K1viii—K1—C1v132.338 (8)K1xix—C1—O1xviii66.69 (3)
K1viii—K1—C1vi47.662 (7)K1xix—C1—O269.35 (2)
K1viii—K1—O143.546 (14)K1vii—C1—K1viii139.78 (4)
K1viii—K1—O1xi136.454 (16)K1vii—C1—O1139.53 (3)
K1viii—K1—O1vi69.580 (13)K1vii—C1—O1xviii64.60 (3)
K1viii—K1—O1xii110.420 (14)K1vii—C1—O269.891 (19)
K1viii—K1—O2x134.0698 (15)K1viii—C1—O164.60 (3)
K1viii—K1—O245.9302 (14)K1viii—C1—O1xviii139.53 (3)
K1viii—K1—O2iv90.000 (6)K1viii—C1—O269.891 (19)
K1viii—K1—O2v135.7211 (15)O1—C1—O1xviii122.28 (10)
K1viii—K1—O2vi44.2789 (14)O1—C1—O2118.86 (5)
Ag1—K1—Ag1ix46.946 (4)O1xviii—C1—O2118.86 (5)
Ag1—K1—C1x90.75 (2)K1—O1—K1viii93.38 (2)
Ag1—K1—C148.699 (19)K1—O1—Ag1108.51 (3)
Ag1—K1—C1v81.103 (18)K1—O1—C188.52 (4)
Ag1—K1—C1vi61.572 (18)K1viii—O1—Ag1134.57 (3)
Ag1—K1—O129.448 (14)K1viii—O1—C191.26 (4)
Ag1—K1—O1xi76.247 (15)Ag1—O1—C1127.46 (6)
Ag1—K1—O1vi54.570 (14)K1—O2—K1xix172.97 (4)
Ag1—K1—O1xii58.726 (14)K1—O2—K1iv93.51 (2)
Ag1—K1—O2x114.53 (2)K1—O2—K1vii89.791 (2)
Ag1—K1—O272.374 (19)K1—O2—K1viii89.791 (2)
Ag1—K1—O2iv156.5272 (19)K1—O2—C186.49 (2)
Ag1—K1—O2v103.029 (18)K1xix—O2—K1iv93.51 (2)
Ag1—K1—O2vi83.326 (18)K1xix—O2—K1vii89.791 (2)
Ag1ix—K1—C1x48.699 (19)K1xix—O2—K1viii89.791 (2)
Ag1ix—K1—C190.75 (2)K1xix—O2—C186.49 (2)
Ag1ix—K1—C1v61.572 (18)K1iv—O2—K1vii93.414 (19)
Ag1ix—K1—C1vi81.103 (18)K1iv—O2—K1viii93.414 (19)
Ag1ix—K1—O176.247 (15)K1iv—O2—C1180.0 (5)
Ag1ix—K1—O1xi29.448 (14)K1vii—O2—K1viii173.17 (4)
Ag1ix—K1—O1vi58.726 (14)K1vii—O2—C186.586 (19)
Ag1ix—K1—O1xii54.570 (14)K1viii—O2—C186.586 (19)
Symmetry codes: (i) x+1/2, y, z1/2; (ii) x+1/2, y, z+1/2; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x, y1/2, z; (vi) x, y1/2, z+1; (vii) x, y+1/2, z; (viii) x, y+1/2, z+1; (ix) x, y1/2, z+1/2; (x) x, y1, z; (xi) x, y, z+1/2; (xii) x, y+1/2, z1/2; (xiii) x, y+1/2, z+1/2; (xiv) x, y, z+1; (xv) x, y+1, z+1; (xvi) x, y+1/2, z+1/2; (xvii) x, y+1/2, z; (xviii) x, y+1, z+1/2; (xix) x, y+1, z.
(kagco3_crystal1_mdo1) top
Crystal data top
CAgKO3F(000) = 384
Mr = 207Dx = 3.931 Mg m3
Orthorhombic, PccbMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2b 2cCell parameters from 7787 reflections
a = 10.1946 (2) Åθ = 3.7–44.2°
b = 5.7721 (1) ŵ = 6.77 mm1
c = 5.9409 (1) ÅT = 293 K
V = 349.59 (1) Å3Plate, translucent yellow
Z = 40.12 × 0.08 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1961 independent reflections
Radiation source: X-ray tube1371 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.028
ω and ϕ–scansθmax = 44.5°, θmin = 4°
Absorption correction: multi-scan
SADABS
h = 1919
Tmin = 0.53, Tmax = 0.94k = 1110
19643 measured reflectionsl = 1111
Refinement top
Refinement on F23 constraints
R[F2 > 2σ(F2)] = 0.020Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.030(Δ/σ)max = 0.030
S = 1.57Δρmax = 4.95 e Å3
1961 reflectionsΔρmin = 7.25 e Å3
42 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 830 (40)
Crystal data top
CAgKO3V = 349.59 (1) Å3
Mr = 207Z = 4
Orthorhombic, PccbMo Kα radiation
a = 10.1946 (2) ŵ = 6.77 mm1
b = 5.7721 (1) ÅT = 293 K
c = 5.9409 (1) Å0.12 × 0.08 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1961 independent reflections
Absorption correction: multi-scan
SADABS
1371 reflections with I > 3σ(I)
Tmin = 0.53, Tmax = 0.94Rint = 0.028
19643 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02042 parameters
wR(F2) = 0.0300 restraints
S = 1.57Δρmax = 4.95 e Å3
1961 reflectionsΔρmin = 7.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K1_20.3502 (6)00.250.0086 (13)
Ag1_200.250.36606 (13)0.0214 (2)
C1_20.25430 (11)0.50.250.01035 (18)
O1_20.19304 (7)0.36441 (11)0.38796 (11)0.01436 (13)
O2_20.37836 (9)0.50.250.0184 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K1_20.015 (3)0.005 (2)0.0053 (19)000.0000 (5)
Ag1_20.0152 (3)0.0287 (5)0.0202 (4)0.0071 (6)00
C1_20.00286 (9)0.0128 (4)0.0154 (4)000.0005 (3)
O1_20.00388 (7)0.0200 (3)0.0192 (3)0.00207 (10)0.00037 (10)0.0048 (2)
O2_20.00251 (9)0.0225 (4)0.0302 (5)000.0025 (3)
Geometric parameters (Å, º) top
K1_2—K1_2i4.202 (6)K1_2—O1_22.768 (4)
K1_2—K1_2ii4.202 (6)K1_2—O1_2xi2.768 (4)
K1_2—K1_2iii4.261 (6)K1_2—O1_2vi2.794 (3)
K1_2—K1_2iv4.261 (6)K1_2—O1_2xii2.794 (3)
K1_2—K1_2v4.1416 (1)K1_2—O2_2x2.9003 (6)
K1_2—K1_2vi4.1416 (1)K1_2—O2_22.9003 (6)
K1_2—K1_2vii4.1416 (1)K1_2—O2_2ii2.767 (6)
K1_2—K1_2viii4.1416 (1)Ag1_2—Ag1_2xii2.9704 (11)
K1_2—Ag1_23.912 (5)Ag1_2—Ag1_2xiii2.9704 (11)
K1_2—Ag1_2ix3.912 (5)Ag1_2—O1_22.0799 (7)
K1_2—C1_2x3.0471 (19)Ag1_2—O1_2xiv2.0799 (7)
K1_2—C1_23.0471 (19)C1_2—O1_21.2939 (8)
K1_2—C1_2v3.1272 (19)C1_2—O1_2xv1.2939 (8)
K1_2—C1_2vi3.1272 (19)C1_2—O2_21.2647 (15)
K1_2i—K1_2—K1_2ii86.75 (14)K1_2viii—K1_2—O2_2x133.90 (3)
K1_2i—K1_2—K1_2iii58.60 (8)K1_2viii—K1_2—O2_246.098 (11)
K1_2i—K1_2—K1_2iv58.60 (8)K1_2viii—K1_2—O2_2ii90.00 (12)
K1_2i—K1_2—K1_2v61.41 (8)Ag1_2—K1_2—Ag1_2ix48.26 (7)
K1_2i—K1_2—K1_2vi61.41 (8)Ag1_2—K1_2—C1_2x93.24 (14)
K1_2i—K1_2—K1_2vii118.59 (13)Ag1_2—K1_2—C1_250.05 (8)
K1_2i—K1_2—K1_2viii118.59 (13)Ag1_2—K1_2—C1_2v83.23 (12)
K1_2i—K1_2—Ag1_2156.45 (9)Ag1_2—K1_2—C1_2vi63.08 (9)
K1_2i—K1_2—Ag1_2ix114.20 (6)Ag1_2—K1_2—O1_230.61 (7)
K1_2i—K1_2—C1_2x65.34 (8)Ag1_2—K1_2—O1_2xi78.71 (14)
K1_2i—K1_2—C1_2152.09 (17)Ag1_2—K1_2—O1_2vi56.24 (10)
K1_2i—K1_2—C1_2v103.13 (6)Ag1_2—K1_2—O1_2xii60.59 (10)
K1_2i—K1_2—C1_2vi103.13 (6)Ag1_2—K1_2—O2_2x117.22 (15)
K1_2i—K1_2—O1_2160.48 (10)Ag1_2—K1_2—O2_273.93 (9)
K1_2i—K1_2—O1_2xi84.19 (7)Ag1_2—K1_2—O2_2ii155.87 (4)
K1_2i—K1_2—O1_2vi102.97 (5)Ag1_2ix—K1_2—C1_2x50.05 (8)
K1_2i—K1_2—O1_2xii127.53 (5)Ag1_2ix—K1_2—C1_293.24 (14)
K1_2i—K1_2—O2_2x40.94 (9)Ag1_2ix—K1_2—C1_2v63.08 (9)
K1_2i—K1_2—O2_2127.70 (18)Ag1_2ix—K1_2—C1_2vi83.23 (12)
K1_2i—K1_2—O2_2ii43.38 (8)Ag1_2ix—K1_2—O1_278.71 (14)
K1_2ii—K1_2—K1_2iii58.60 (8)Ag1_2ix—K1_2—O1_2xi30.61 (7)
K1_2ii—K1_2—K1_2iv58.60 (8)Ag1_2ix—K1_2—O1_2vi60.59 (10)
K1_2ii—K1_2—K1_2v118.59 (13)Ag1_2ix—K1_2—O1_2xii56.24 (10)
K1_2ii—K1_2—K1_2vi118.59 (13)Ag1_2ix—K1_2—O2_2x73.93 (9)
K1_2ii—K1_2—K1_2vii61.41 (8)Ag1_2ix—K1_2—O2_2117.22 (15)
K1_2ii—K1_2—K1_2viii61.41 (8)Ag1_2ix—K1_2—O2_2ii155.87 (4)
K1_2ii—K1_2—Ag1_2114.20 (6)C1_2x—K1_2—C1_2142.6 (2)
K1_2ii—K1_2—Ag1_2ix156.45 (9)C1_2x—K1_2—C1_2v84.24 (6)
K1_2ii—K1_2—C1_2x152.09 (17)C1_2x—K1_2—C1_2vi84.24 (6)
K1_2ii—K1_2—C1_265.34 (8)C1_2x—K1_2—O1_2122.28 (19)
K1_2ii—K1_2—C1_2v103.13 (6)C1_2x—K1_2—O1_2xi25.13 (3)
K1_2ii—K1_2—C1_2vi103.13 (6)C1_2x—K1_2—O1_2vi63.30 (6)
K1_2ii—K1_2—O1_284.19 (7)C1_2x—K1_2—O1_2xii94.66 (11)
K1_2ii—K1_2—O1_2xi160.48 (10)C1_2x—K1_2—O2_2x24.39 (3)
K1_2ii—K1_2—O1_2vi127.53 (5)C1_2x—K1_2—O2_2167.0 (2)
K1_2ii—K1_2—O1_2xii102.97 (5)C1_2x—K1_2—O2_2ii108.71 (11)
K1_2ii—K1_2—O2_2x127.70 (18)C1_2—K1_2—C1_2v84.24 (6)
K1_2ii—K1_2—O2_240.94 (9)C1_2—K1_2—C1_2vi84.24 (6)
K1_2ii—K1_2—O2_2ii43.38 (8)C1_2—K1_2—O1_225.13 (3)
K1_2iii—K1_2—K1_2iv88.40 (14)C1_2—K1_2—O1_2xi122.28 (19)
K1_2iii—K1_2—K1_2v60.00 (8)C1_2—K1_2—O1_2vi94.66 (11)
K1_2iii—K1_2—K1_2vi120.00 (13)C1_2—K1_2—O1_2xii63.30 (6)
K1_2iii—K1_2—K1_2vii60.00 (8)C1_2—K1_2—O2_2x167.0 (2)
K1_2iii—K1_2—K1_2viii120.00 (13)C1_2—K1_2—O2_224.39 (3)
K1_2iii—K1_2—Ag1_2141.00 (6)C1_2—K1_2—O2_2ii108.71 (11)
K1_2iii—K1_2—Ag1_2ix122.10 (6)C1_2v—K1_2—C1_2vi143.6 (2)
K1_2iii—K1_2—C1_2x103.30 (6)C1_2v—K1_2—O1_295.76 (11)
K1_2iii—K1_2—C1_2103.30 (6)C1_2v—K1_2—O1_2xi62.47 (6)
K1_2iii—K1_2—C1_2v64.02 (8)C1_2v—K1_2—O1_2vi123.50 (19)
K1_2iii—K1_2—C1_2vi152.42 (17)C1_2v—K1_2—O1_2xii24.42 (2)
K1_2iii—K1_2—O1_2128.41 (5)C1_2v—K1_2—O2_2x91.77 (3)
K1_2iii—K1_2—O1_2xi102.03 (6)C1_2v—K1_2—O2_291.77 (3)
K1_2iii—K1_2—O1_2vi161.41 (10)C1_2v—K1_2—O2_2ii108.22 (11)
K1_2iii—K1_2—O1_2xii82.78 (7)C1_2vi—K1_2—O1_262.47 (6)
K1_2iii—K1_2—O2_2x85.93 (9)C1_2vi—K1_2—O1_2xi95.76 (11)
K1_2iii—K1_2—O2_285.93 (9)C1_2vi—K1_2—O1_2vi24.42 (2)
K1_2iii—K1_2—O2_2ii44.20 (8)C1_2vi—K1_2—O1_2xii123.50 (19)
K1_2iv—K1_2—K1_2v120.00 (13)C1_2vi—K1_2—O2_2x91.77 (3)
K1_2iv—K1_2—K1_2vi60.00 (8)C1_2vi—K1_2—O2_291.77 (3)
K1_2iv—K1_2—K1_2vii120.00 (13)C1_2vi—K1_2—O2_2ii108.22 (11)
K1_2iv—K1_2—K1_2viii60.00 (8)O1_2—K1_2—O1_2xi109.3 (2)
K1_2iv—K1_2—Ag1_2122.10 (6)O1_2—K1_2—O1_2vi69.70 (10)
K1_2iv—K1_2—Ag1_2ix141.00 (6)O1_2—K1_2—O1_2xii71.53 (10)
K1_2iv—K1_2—C1_2x103.30 (6)O1_2—K1_2—O2_2x144.43 (18)
K1_2iv—K1_2—C1_2103.30 (6)O1_2—K1_2—O2_245.67 (3)
K1_2iv—K1_2—C1_2v152.42 (17)O1_2—K1_2—O2_2ii125.36 (10)
K1_2iv—K1_2—C1_2vi64.02 (8)O1_2xi—K1_2—O1_2vi71.53 (10)
K1_2iv—K1_2—O1_2102.03 (6)O1_2xi—K1_2—O1_2xii69.70 (10)
K1_2iv—K1_2—O1_2xi128.41 (5)O1_2xi—K1_2—O2_2x45.67 (3)
K1_2iv—K1_2—O1_2vi82.78 (7)O1_2xi—K1_2—O2_2144.43 (18)
K1_2iv—K1_2—O1_2xii161.41 (10)O1_2xi—K1_2—O2_2ii125.36 (10)
K1_2iv—K1_2—O2_2x85.93 (9)O1_2vi—K1_2—O1_2xii110.0 (2)
K1_2iv—K1_2—O2_285.93 (9)O1_2vi—K1_2—O2_2x77.17 (5)
K1_2iv—K1_2—O2_2ii44.20 (8)O1_2vi—K1_2—O2_2109.60 (8)
K1_2v—K1_2—K1_2vi91.6513 (14)O1_2vi—K1_2—O2_2ii124.99 (10)
K1_2v—K1_2—K1_2vii88.3487 (14)O1_2xii—K1_2—O2_2x109.60 (8)
K1_2v—K1_2—K1_2viii180.0 (5)O1_2xii—K1_2—O2_277.17 (5)
K1_2v—K1_2—Ag1_2112.55 (14)O1_2xii—K1_2—O2_2ii124.99 (10)
K1_2v—K1_2—Ag1_2ix67.45 (10)O2_2x—K1_2—O2_2168.6 (2)
K1_2v—K1_2—C1_2x48.70 (4)O2_2x—K1_2—O2_2ii84.32 (12)
K1_2v—K1_2—C1_2131.30 (8)O2_2—K1_2—O2_2ii84.32 (12)
K1_2v—K1_2—C1_2v47.06 (4)K1_2—Ag1_2—K1_2xiv159.70 (3)
K1_2v—K1_2—C1_2vi132.94 (8)K1_2—Ag1_2—Ag1_2xii79.848 (18)
K1_2v—K1_2—O1_2137.89 (17)K1_2—Ag1_2—Ag1_2xiii100.152 (18)
K1_2v—K1_2—O1_2xi42.11 (7)K1_2—Ag1_2—O1_242.66 (4)
K1_2v—K1_2—O1_2vi110.91 (9)K1_2—Ag1_2—O1_2xiv139.24 (4)
K1_2v—K1_2—O1_2xii69.09 (6)K1_2xiv—Ag1_2—Ag1_2xii79.848 (18)
K1_2v—K1_2—O2_2x46.098 (11)K1_2xiv—Ag1_2—Ag1_2xiii100.152 (18)
K1_2v—K1_2—O2_2133.90 (3)K1_2xiv—Ag1_2—O1_2139.24 (4)
K1_2v—K1_2—O2_2ii90.00 (12)K1_2xiv—Ag1_2—O1_2xiv42.66 (4)
K1_2vi—K1_2—K1_2vii180.0 (5)Ag1_2xii—Ag1_2—Ag1_2xiii180.0 (5)
K1_2vi—K1_2—K1_2viii88.3487 (14)Ag1_2xii—Ag1_2—O1_293.59 (3)
K1_2vi—K1_2—Ag1_297.51 (12)Ag1_2xii—Ag1_2—O1_2xiv93.59 (3)
K1_2vi—K1_2—Ag1_2ix82.49 (10)Ag1_2xiii—Ag1_2—O1_286.41 (3)
K1_2vi—K1_2—C1_2x48.70 (4)Ag1_2xiii—Ag1_2—O1_2xiv86.41 (3)
K1_2vi—K1_2—C1_2131.30 (8)O1_2—Ag1_2—O1_2xiv172.83 (5)
K1_2vi—K1_2—C1_2v132.94 (8)K1_2—C1_2—K1_2xvi142.57 (16)
K1_2vi—K1_2—C1_2vi47.06 (4)K1_2—C1_2—K1_2vii84.24 (5)
K1_2vi—K1_2—O1_2108.49 (9)K1_2—C1_2—K1_2viii84.24 (5)
K1_2vi—K1_2—O1_2xi71.51 (6)K1_2—C1_2—O1_265.29 (8)
K1_2vi—K1_2—O1_2vi41.64 (7)K1_2—C1_2—O1_2xv136.69 (5)
K1_2vi—K1_2—O1_2xii138.36 (17)K1_2—C1_2—O2_271.29 (11)
K1_2vi—K1_2—O2_2x46.098 (11)K1_2xvi—C1_2—K1_2vii84.24 (5)
K1_2vi—K1_2—O2_2133.90 (3)K1_2xvi—C1_2—K1_2viii84.24 (5)
K1_2vi—K1_2—O2_2ii90.00 (12)K1_2xvi—C1_2—O1_2136.69 (5)
K1_2vii—K1_2—K1_2viii91.6513 (14)K1_2xvi—C1_2—O1_2xv65.29 (8)
K1_2vii—K1_2—Ag1_282.49 (10)K1_2xvi—C1_2—O2_271.29 (11)
K1_2vii—K1_2—Ag1_2ix97.51 (12)K1_2vii—C1_2—K1_2viii143.57 (15)
K1_2vii—K1_2—C1_2x131.30 (8)K1_2vii—C1_2—O1_2138.81 (5)
K1_2vii—K1_2—C1_248.70 (4)K1_2vii—C1_2—O1_2xv63.21 (8)
K1_2vii—K1_2—C1_2v47.06 (4)K1_2vii—C1_2—O2_271.78 (11)
K1_2vii—K1_2—C1_2vi132.94 (8)K1_2viii—C1_2—O1_263.21 (8)
K1_2vii—K1_2—O1_271.51 (6)K1_2viii—C1_2—O1_2xv138.81 (5)
K1_2vii—K1_2—O1_2xi108.49 (9)K1_2viii—C1_2—O2_271.78 (11)
K1_2vii—K1_2—O1_2vi138.36 (17)O1_2—C1_2—O1_2xv122.28 (10)
K1_2vii—K1_2—O1_2xii41.64 (7)O1_2—C1_2—O2_2118.86 (5)
K1_2vii—K1_2—O2_2x133.90 (3)O1_2xv—C1_2—O2_2118.86 (5)
K1_2vii—K1_2—O2_246.098 (11)K1_2—O1_2—K1_2viii96.25 (11)
K1_2vii—K1_2—O2_2ii90.00 (12)K1_2—O1_2—Ag1_2106.73 (10)
K1_2viii—K1_2—Ag1_267.45 (10)K1_2—O1_2—C1_289.58 (7)
K1_2viii—K1_2—Ag1_2ix112.55 (14)K1_2viii—O1_2—Ag1_2132.82 (10)
K1_2viii—K1_2—C1_2x131.30 (8)K1_2viii—O1_2—C1_292.37 (8)
K1_2viii—K1_2—C1_248.70 (4)Ag1_2—O1_2—C1_2127.52 (6)
K1_2viii—K1_2—C1_2v132.94 (8)K1_2—O2_2—K1_2xvi168.64 (17)
K1_2viii—K1_2—C1_2vi47.06 (4)K1_2—O2_2—K1_2ii95.68 (12)
K1_2viii—K1_2—O1_242.11 (7)K1_2—O2_2—C1_284.32 (12)
K1_2viii—K1_2—O1_2xi137.89 (17)K1_2xvi—O2_2—K1_2ii95.68 (12)
K1_2viii—K1_2—O1_2vi69.09 (6)K1_2xvi—O2_2—C1_284.32 (12)
K1_2viii—K1_2—O1_2xii110.91 (9)K1_2ii—O2_2—C1_2180.0 (5)
Symmetry codes: (i) x+1, y1/2, z; (ii) x+1, y+1/2, z; (iii) x+1, y, z; (iv) x+1, y, z+1; (v) x, y1/2, z; (vi) x, y1/2, z+1; (vii) x, y+1/2, z; (viii) x, y+1/2, z+1; (ix) x, y1/2, z+1/2; (x) x, y1, z; (xi) x, y, z+1/2; (xii) x, y+1/2, z1/2; (xiii) x, y+1/2, z+1/2; (xiv) x, y+1/2, z; (xv) x, y+1, z+1/2; (xvi) x, y+1, z.
(kagco3_crystal2_mdo1) top
Crystal data top
CAgKO3F(000) = 384
Mr = 207Dx = 3.931 Mg m3
Orthorhombic, PccbMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2b 2cCell parameters from 7323 reflections
a = 10.1933 (1) Åθ = 4.0–39.9°
b = 5.7731 (1) ŵ = 6.77 mm1
c = 5.9406 (1) ÅT = 293 K
V = 349.59 (1) Å3Needle, translucent yellow
Z = 40.10 × 0.02 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1555 independent reflections
Radiation source: X-ray tube1154 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.042
ω and ϕ–scansθmax = 40.1°, θmin = 2°
Absorption correction: multi-scan
SADABS
h = 3536
Tmin = 0.85, Tmax = 0.94k = 1010
20827 measured reflectionsl = 1010
Refinement top
Refinement on F23 constraints
R[F2 > 2σ(F2)] = 0.018Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.031(Δ/σ)max = 0.028
S = 1.53Δρmax = 1.21 e Å3
1555 reflectionsΔρmin = 1.42 e Å3
42 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 450 (19)
Crystal data top
CAgKO3V = 349.59 (1) Å3
Mr = 207Z = 4
Orthorhombic, PccbMo Kα radiation
a = 10.1933 (1) ŵ = 6.77 mm1
b = 5.7731 (1) ÅT = 293 K
c = 5.9406 (1) Å0.10 × 0.02 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1555 independent reflections
Absorption correction: multi-scan
SADABS
1154 reflections with I > 3σ(I)
Tmin = 0.85, Tmax = 0.94Rint = 0.042
20827 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.01842 parameters
wR(F2) = 0.0310 restraints
S = 1.53Δρmax = 1.21 e Å3
1555 reflectionsΔρmin = 1.42 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K1_20.36049 (4)00.250.01692 (9)
Ag1_200.250.36560 (2)0.01877 (5)
C1_20.25417 (14)0.50.250.0135 (3)
O1_20.19300 (8)0.36466 (14)0.38794 (13)0.0181 (2)
O2_20.37838 (12)0.50.250.0207 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K1_20.01488 (15)0.01589 (13)0.01999 (17)000.00008 (10)
Ag1_20.01544 (8)0.02460 (9)0.01628 (8)0.00636 (3)00
C1_20.0114 (5)0.0126 (4)0.0165 (5)000.0009 (4)
O1_20.0138 (3)0.0209 (4)0.0196 (4)0.0041 (3)0.0006 (2)0.0046 (3)
O2_20.0096 (4)0.0221 (5)0.0303 (7)000.0026 (4)
Geometric parameters (Å, º) top
K1_2—K1_2i4.0523 (4)K1_2—O1_2xii2.8551 (8)
K1_2—K1_2ii4.0523 (4)K1_2—O2_2x2.8923 (1)
K1_2—K1_2iii4.1124 (4)K1_2—O2_22.8923 (1)
K1_2—K1_2iv4.1124 (4)K1_2—O2_2ii2.6618 (12)
K1_2—K1_2v4.1418 (1)K1_2—O2_2v2.9759 (1)
K1_2—K1_2vi4.1418 (1)K1_2—O2_2vi2.9759 (1)
K1_2—K1_2vii4.1418 (1)Ag1_2—Ag1_2ix3.1967 (1)
K1_2—K1_2viii4.1418 (1)Ag1_2—Ag1_2xiii3.1967 (1)
K1_2—Ag1_24.0072 (3)Ag1_2—Ag1_2xiv3.2988 (1)
K1_2—Ag1_2ix4.0072 (3)Ag1_2—Ag1_2xv3.2988 (1)
K1_2—C1_2x3.0833 (5)Ag1_2—Ag1_2xii2.9703 (2)
K1_2—C1_23.0833 (5)Ag1_2—Ag1_2xvi2.9703 (2)
K1_2—C1_2v3.1618 (5)Ag1_2—O1_22.0799 (8)
K1_2—C1_2vi3.1618 (5)Ag1_2—O1_2xvii2.0799 (8)
K1_2—O1_22.8316 (8)C1_2—O1_21.2926 (11)
K1_2—O1_2xi2.8316 (8)C1_2—O1_2xviii1.2926 (11)
K1_2—O1_2vi2.8551 (8)C1_2—O2_21.2661 (19)
K1_2i—K1_2—K1_2ii90.849 (9)Ag1_2ix—K1_2—O2_2x72.44 (2)
K1_2i—K1_2—K1_2iii60.962 (5)Ag1_2ix—K1_2—O2_2114.66 (2)
K1_2i—K1_2—K1_2iv60.962 (5)Ag1_2ix—K1_2—O2_2ii156.493 (2)
K1_2i—K1_2—K1_2v60.235 (5)Ag1_2ix—K1_2—O2_2v83.40 (2)
K1_2i—K1_2—K1_2vi60.235 (5)Ag1_2ix—K1_2—O2_2vi103.13 (2)
K1_2i—K1_2—K1_2vii119.765 (8)C1_2x—K1_2—C1_2138.84 (4)
K1_2i—K1_2—K1_2viii119.765 (8)C1_2x—K1_2—C1_2v83.080 (12)
K1_2i—K1_2—Ag1_2154.179 (6)C1_2x—K1_2—C1_2vi83.080 (12)
K1_2i—K1_2—Ag1_2ix112.770 (4)C1_2x—K1_2—O1_2118.95 (3)
K1_2i—K1_2—C1_2x65.15 (3)C1_2x—K1_2—O1_2xi24.78 (2)
K1_2i—K1_2—C1_2156.00 (3)C1_2x—K1_2—O1_2vi62.20 (2)
K1_2i—K1_2—C1_2v103.920 (17)C1_2x—K1_2—O1_2xii92.64 (2)
K1_2i—K1_2—C1_2vi103.920 (17)C1_2x—K1_2—O2_2x24.19 (3)
K1_2i—K1_2—O1_2162.317 (16)C1_2x—K1_2—O2_2163.04 (4)
K1_2i—K1_2—O1_2xi83.891 (17)C1_2x—K1_2—O2_2ii110.58 (3)
K1_2i—K1_2—O1_2vi102.988 (17)C1_2x—K1_2—O2_2v91.234 (8)
K1_2i—K1_2—O1_2xii127.925 (16)C1_2x—K1_2—O2_2vi91.234 (8)
K1_2i—K1_2—O2_2x40.96 (2)C1_2—K1_2—C1_2v83.080 (12)
K1_2i—K1_2—O2_2131.81 (3)C1_2—K1_2—C1_2vi83.080 (12)
K1_2i—K1_2—O2_2ii45.424 (5)C1_2—K1_2—O1_224.78 (2)
K1_2i—K1_2—O2_2v87.536 (17)C1_2—K1_2—O1_2xi118.95 (3)
K1_2i—K1_2—O2_2vi87.536 (17)C1_2—K1_2—O1_2vi92.64 (2)
K1_2ii—K1_2—K1_2iii60.962 (5)C1_2—K1_2—O1_2xii62.20 (2)
K1_2ii—K1_2—K1_2iv60.962 (5)C1_2—K1_2—O2_2x163.04 (4)
K1_2ii—K1_2—K1_2v119.765 (8)C1_2—K1_2—O2_224.19 (3)
K1_2ii—K1_2—K1_2vi119.765 (8)C1_2—K1_2—O2_2ii110.58 (3)
K1_2ii—K1_2—K1_2vii60.235 (5)C1_2—K1_2—O2_2v91.234 (8)
K1_2ii—K1_2—K1_2viii60.235 (5)C1_2—K1_2—O2_2vi91.234 (8)
K1_2ii—K1_2—Ag1_2112.770 (4)C1_2v—K1_2—C1_2vi139.91 (4)
K1_2ii—K1_2—Ag1_2ix154.179 (6)C1_2v—K1_2—O1_293.74 (2)
K1_2ii—K1_2—C1_2x156.00 (3)C1_2v—K1_2—O1_2xi61.41 (2)
K1_2ii—K1_2—C1_265.15 (3)C1_2v—K1_2—O1_2vi120.18 (3)
K1_2ii—K1_2—C1_2v103.920 (17)C1_2v—K1_2—O1_2xii24.12 (2)
K1_2ii—K1_2—C1_2vi103.920 (17)C1_2v—K1_2—O2_2x91.238 (8)
K1_2ii—K1_2—O1_283.891 (17)C1_2v—K1_2—O2_291.238 (8)
K1_2ii—K1_2—O1_2xi162.317 (16)C1_2v—K1_2—O2_2ii110.05 (3)
K1_2ii—K1_2—O1_2vi127.925 (16)C1_2v—K1_2—O2_2v23.56 (3)
K1_2ii—K1_2—O1_2xii102.988 (17)C1_2v—K1_2—O2_2vi163.47 (4)
K1_2ii—K1_2—O2_2x131.81 (3)C1_2vi—K1_2—O1_261.41 (2)
K1_2ii—K1_2—O2_240.96 (2)C1_2vi—K1_2—O1_2xi93.74 (2)
K1_2ii—K1_2—O2_2ii45.424 (5)C1_2vi—K1_2—O1_2vi24.12 (2)
K1_2ii—K1_2—O2_2v87.536 (17)C1_2vi—K1_2—O1_2xii120.18 (3)
K1_2ii—K1_2—O2_2vi87.536 (17)C1_2vi—K1_2—O2_2x91.238 (8)
K1_2iii—K1_2—K1_2iv92.487 (9)C1_2vi—K1_2—O2_291.238 (8)
K1_2iii—K1_2—K1_2v58.803 (5)C1_2vi—K1_2—O2_2ii110.05 (3)
K1_2iii—K1_2—K1_2vi121.197 (8)C1_2vi—K1_2—O2_2v163.47 (4)
K1_2iii—K1_2—K1_2vii58.803 (5)C1_2vi—K1_2—O2_2vi23.56 (3)
K1_2iii—K1_2—K1_2viii121.197 (8)O1_2—K1_2—O1_2xi105.84 (3)
K1_2iii—K1_2—Ag1_2139.287 (5)O1_2—K1_2—O1_2vi67.97 (2)
K1_2iii—K1_2—Ag1_2ix120.692 (4)O1_2—K1_2—O1_2xii69.76 (2)
K1_2iii—K1_2—C1_2x104.069 (17)O1_2—K1_2—O2_2x141.26 (3)
K1_2iii—K1_2—C1_2104.069 (17)O1_2—K1_2—O2_245.25 (3)
K1_2iii—K1_2—C1_2v63.80 (2)O1_2—K1_2—O2_2ii127.080 (18)
K1_2iii—K1_2—C1_2vi156.29 (3)O1_2—K1_2—O2_2v109.01 (2)
K1_2iii—K1_2—O1_2128.756 (16)O1_2—K1_2—O2_2vi75.41 (2)
K1_2iii—K1_2—O1_2xi102.003 (16)O1_2xi—K1_2—O1_2vi69.76 (2)
K1_2iii—K1_2—O1_2vi163.273 (17)O1_2xi—K1_2—O1_2xii67.97 (2)
K1_2iii—K1_2—O1_2xii82.497 (16)O1_2xi—K1_2—O2_2x45.25 (3)
K1_2iii—K1_2—O2_2x87.501 (17)O1_2xi—K1_2—O2_2141.26 (3)
K1_2iii—K1_2—O2_287.501 (17)O1_2xi—K1_2—O2_2ii127.080 (18)
K1_2iii—K1_2—O2_2ii46.243 (5)O1_2xi—K1_2—O2_2v75.41 (2)
K1_2iii—K1_2—O2_2v40.24 (2)O1_2xi—K1_2—O2_2vi109.01 (2)
K1_2iii—K1_2—O2_2vi132.73 (3)O1_2vi—K1_2—O1_2xii106.55 (3)
K1_2iv—K1_2—K1_2v121.197 (8)O1_2vi—K1_2—O2_2x76.38 (2)
K1_2iv—K1_2—K1_2vi58.803 (5)O1_2vi—K1_2—O2_2108.11 (2)
K1_2iv—K1_2—K1_2vii121.197 (8)O1_2vi—K1_2—O2_2ii126.725 (17)
K1_2iv—K1_2—K1_2viii58.803 (5)O1_2vi—K1_2—O2_2v142.05 (3)
K1_2iv—K1_2—Ag1_2120.692 (4)O1_2vi—K1_2—O2_2vi44.33 (3)
K1_2iv—K1_2—Ag1_2ix139.287 (5)O1_2xii—K1_2—O2_2x108.11 (2)
K1_2iv—K1_2—C1_2x104.069 (17)O1_2xii—K1_2—O2_276.38 (2)
K1_2iv—K1_2—C1_2104.069 (17)O1_2xii—K1_2—O2_2ii126.725 (17)
K1_2iv—K1_2—C1_2v156.29 (3)O1_2xii—K1_2—O2_2v44.33 (3)
K1_2iv—K1_2—C1_2vi63.80 (2)O1_2xii—K1_2—O2_2vi142.05 (3)
K1_2iv—K1_2—O1_2102.003 (16)O2_2x—K1_2—O2_2172.77 (4)
K1_2iv—K1_2—O1_2xi128.756 (16)O2_2x—K1_2—O2_2ii86.39 (2)
K1_2iv—K1_2—O1_2vi82.497 (16)O2_2x—K1_2—O2_2v89.779 (2)
K1_2iv—K1_2—O1_2xii163.273 (17)O2_2x—K1_2—O2_2vi89.779 (2)
K1_2iv—K1_2—O2_2x87.501 (17)O2_2—K1_2—O2_2ii86.39 (2)
K1_2iv—K1_2—O2_287.501 (17)O2_2—K1_2—O2_2v89.779 (2)
K1_2iv—K1_2—O2_2ii46.243 (5)O2_2—K1_2—O2_2vi89.779 (2)
K1_2iv—K1_2—O2_2v132.73 (3)O2_2ii—K1_2—O2_2v86.49 (2)
K1_2iv—K1_2—O2_2vi40.24 (2)O2_2ii—K1_2—O2_2vi86.49 (2)
K1_2v—K1_2—K1_2vi91.6385 (14)O2_2v—K1_2—O2_2vi172.98 (3)
K1_2v—K1_2—K1_2vii88.3615 (14)K1_2—Ag1_2—K1_2xvii160.264 (4)
K1_2v—K1_2—K1_2viii180.0 (5)K1_2—Ag1_2—Ag1_2ix66.493 (2)
K1_2v—K1_2—Ag1_2111.957 (8)K1_2—Ag1_2—Ag1_2xiii104.572 (2)
K1_2v—K1_2—Ag1_2ix68.043 (6)K1_2—Ag1_2—Ag1_2xiv76.5730 (14)
K1_2v—K1_2—C1_2x49.273 (8)K1_2—Ag1_2—Ag1_2xv113.461 (2)
K1_2v—K1_2—C1_2130.727 (9)K1_2—Ag1_2—Ag1_2xii80.132 (2)
K1_2v—K1_2—C1_2v47.647 (8)K1_2—Ag1_2—Ag1_2xvi99.868 (2)
K1_2v—K1_2—C1_2vi132.353 (9)K1_2—Ag1_2—O1_242.11 (2)
K1_2v—K1_2—O1_2136.524 (19)K1_2—Ag1_2—O1_2xvii139.79 (2)
K1_2v—K1_2—O1_2xi43.476 (16)K1_2xvii—Ag1_2—Ag1_2ix104.572 (2)
K1_2v—K1_2—O1_2vi110.459 (17)K1_2xvii—Ag1_2—Ag1_2xiii66.493 (2)
K1_2v—K1_2—O1_2xii69.541 (17)K1_2xvii—Ag1_2—Ag1_2xiv113.461 (2)
K1_2v—K1_2—O2_2x45.9299 (16)K1_2xvii—Ag1_2—Ag1_2xv76.5730 (14)
K1_2v—K1_2—O2_2134.0701 (19)K1_2xvii—Ag1_2—Ag1_2xii80.132 (2)
K1_2v—K1_2—O2_2ii90.000 (7)K1_2xvii—Ag1_2—Ag1_2xvi99.868 (2)
K1_2v—K1_2—O2_2v44.2914 (16)K1_2xvii—Ag1_2—O1_2139.79 (2)
K1_2v—K1_2—O2_2vi135.7086 (19)K1_2xvii—Ag1_2—O1_2xvii42.11 (2)
K1_2vi—K1_2—K1_2vii180.0 (5)Ag1_2ix—Ag1_2—Ag1_2xiii129.108 (5)
K1_2vi—K1_2—K1_2viii88.3615 (14)Ag1_2ix—Ag1_2—Ag1_2xiv54.397 (3)
K1_2vi—K1_2—Ag1_297.361 (7)Ag1_2ix—Ag1_2—Ag1_2xv176.495 (5)
K1_2vi—K1_2—Ag1_2ix82.639 (6)Ag1_2ix—Ag1_2—Ag1_2xii64.554 (3)
K1_2vi—K1_2—C1_2x49.273 (8)Ag1_2ix—Ag1_2—Ag1_2xvi115.446 (3)
K1_2vi—K1_2—C1_2130.727 (9)Ag1_2ix—Ag1_2—O1_2108.35 (2)
K1_2vi—K1_2—C1_2v132.353 (9)Ag1_2ix—Ag1_2—O1_2xvii74.93 (2)
K1_2vi—K1_2—C1_2vi47.647 (8)Ag1_2xiii—Ag1_2—Ag1_2xiv176.495 (5)
K1_2vi—K1_2—O1_2108.096 (17)Ag1_2xiii—Ag1_2—Ag1_2xv54.397 (3)
K1_2vi—K1_2—O1_2xi71.904 (16)Ag1_2xiii—Ag1_2—Ag1_2xii64.554 (3)
K1_2vi—K1_2—O1_2vi43.031 (17)Ag1_2xiii—Ag1_2—Ag1_2xvi115.446 (3)
K1_2vi—K1_2—O1_2xii136.969 (19)Ag1_2xiii—Ag1_2—O1_274.93 (2)
K1_2vi—K1_2—O2_2x45.9299 (16)Ag1_2xiii—Ag1_2—O1_2xvii108.35 (2)
K1_2vi—K1_2—O2_2134.0701 (19)Ag1_2xiv—Ag1_2—Ag1_2xv122.097 (5)
K1_2vi—K1_2—O2_2ii90.000 (7)Ag1_2xiv—Ag1_2—Ag1_2xii118.951 (3)
K1_2vi—K1_2—O2_2v135.7086 (19)Ag1_2xiv—Ag1_2—Ag1_2xvi61.049 (3)
K1_2vi—K1_2—O2_2vi44.2914 (16)Ag1_2xiv—Ag1_2—O1_2104.33 (2)
K1_2vii—K1_2—K1_2viii91.6385 (14)Ag1_2xiv—Ag1_2—O1_2xvii71.98 (2)
K1_2vii—K1_2—Ag1_282.639 (6)Ag1_2xv—Ag1_2—Ag1_2xii118.951 (3)
K1_2vii—K1_2—Ag1_2ix97.361 (7)Ag1_2xv—Ag1_2—Ag1_2xvi61.049 (3)
K1_2vii—K1_2—C1_2x130.727 (9)Ag1_2xv—Ag1_2—O1_271.98 (2)
K1_2vii—K1_2—C1_249.273 (8)Ag1_2xv—Ag1_2—O1_2xvii104.33 (2)
K1_2vii—K1_2—C1_2v47.647 (8)Ag1_2xii—Ag1_2—Ag1_2xvi180.0 (5)
K1_2vii—K1_2—C1_2vi132.353 (9)Ag1_2xii—Ag1_2—O1_293.66 (2)
K1_2vii—K1_2—O1_271.904 (16)Ag1_2xii—Ag1_2—O1_2xvii93.66 (2)
K1_2vii—K1_2—O1_2xi108.096 (17)Ag1_2xvi—Ag1_2—O1_286.34 (2)
K1_2vii—K1_2—O1_2vi136.969 (19)Ag1_2xvi—Ag1_2—O1_2xvii86.34 (2)
K1_2vii—K1_2—O1_2xii43.031 (17)O1_2—Ag1_2—O1_2xvii172.68 (3)
K1_2vii—K1_2—O2_2x134.0701 (19)K1_2—C1_2—K1_2xix138.84 (5)
K1_2vii—K1_2—O2_245.9299 (16)K1_2—C1_2—K1_2vii83.080 (16)
K1_2vii—K1_2—O2_2ii90.000 (7)K1_2—C1_2—K1_2viii83.080 (16)
K1_2vii—K1_2—O2_2v44.2914 (16)K1_2—C1_2—O1_266.65 (4)
K1_2vii—K1_2—O2_2vi135.7086 (19)K1_2—C1_2—O1_2xviii137.35 (4)
K1_2viii—K1_2—Ag1_268.043 (6)K1_2—C1_2—O2_269.42 (3)
K1_2viii—K1_2—Ag1_2ix111.957 (8)K1_2xix—C1_2—K1_2vii83.080 (16)
K1_2viii—K1_2—C1_2x130.727 (9)K1_2xix—C1_2—K1_2viii83.080 (16)
K1_2viii—K1_2—C1_249.273 (8)K1_2xix—C1_2—O1_2137.35 (4)
K1_2viii—K1_2—C1_2v132.353 (9)K1_2xix—C1_2—O1_2xviii66.65 (4)
K1_2viii—K1_2—C1_2vi47.647 (8)K1_2xix—C1_2—O2_269.42 (3)
K1_2viii—K1_2—O1_243.476 (16)K1_2vii—C1_2—K1_2viii139.91 (5)
K1_2viii—K1_2—O1_2xi136.524 (19)K1_2vii—C1_2—O1_2139.54 (4)
K1_2viii—K1_2—O1_2vi69.541 (17)K1_2vii—C1_2—O1_2xviii64.52 (4)
K1_2viii—K1_2—O1_2xii110.459 (17)K1_2vii—C1_2—O2_269.95 (3)
K1_2viii—K1_2—O2_2x134.0701 (19)K1_2viii—C1_2—O1_264.52 (4)
K1_2viii—K1_2—O2_245.9299 (16)K1_2viii—C1_2—O1_2xviii139.54 (4)
K1_2viii—K1_2—O2_2ii90.000 (7)K1_2viii—C1_2—O2_269.95 (3)
K1_2viii—K1_2—O2_2v135.7086 (19)O1_2—C1_2—O1_2xviii122.32 (12)
K1_2viii—K1_2—O2_2vi44.2914 (16)O1_2—C1_2—O2_2118.84 (7)
Ag1_2—K1_2—Ag1_2ix47.015 (4)O1_2xviii—C1_2—O2_2118.84 (7)
Ag1_2—K1_2—C1_2x90.85 (3)K1_2—O1_2—K1_2viii93.49 (2)
Ag1_2—K1_2—C1_248.74 (2)K1_2—O1_2—Ag1_2108.37 (3)
Ag1_2—K1_2—C1_2v81.18 (2)K1_2—O1_2—C1_288.57 (5)
Ag1_2—K1_2—C1_2vi61.62 (2)K1_2viii—O1_2—Ag1_2134.49 (3)
Ag1_2—K1_2—O1_229.511 (17)K1_2viii—O1_2—C1_291.36 (6)
Ag1_2—K1_2—O1_2xi76.378 (18)Ag1_2—O1_2—C1_2127.46 (7)
Ag1_2—K1_2—O1_2vi54.628 (17)K1_2—O2_2—K1_2xix172.77 (5)
Ag1_2—K1_2—O1_2xii58.814 (17)K1_2—O2_2—K1_2ii93.61 (2)
Ag1_2—K1_2—O2_2x114.66 (2)K1_2—O2_2—K1_2vii89.779 (3)
Ag1_2—K1_2—O2_272.44 (2)K1_2—O2_2—K1_2viii89.779 (3)
Ag1_2—K1_2—O2_2ii156.493 (2)K1_2—O2_2—C1_286.39 (2)
Ag1_2—K1_2—O2_2v103.13 (2)K1_2xix—O2_2—K1_2ii93.61 (2)
Ag1_2—K1_2—O2_2vi83.40 (2)K1_2xix—O2_2—K1_2vii89.779 (3)
Ag1_2ix—K1_2—C1_2x48.74 (2)K1_2xix—O2_2—K1_2viii89.779 (3)
Ag1_2ix—K1_2—C1_290.85 (3)K1_2xix—O2_2—C1_286.39 (2)
Ag1_2ix—K1_2—C1_2v61.62 (2)K1_2ii—O2_2—K1_2vii93.51 (2)
Ag1_2ix—K1_2—C1_2vi81.18 (2)K1_2ii—O2_2—K1_2viii93.51 (2)
Ag1_2ix—K1_2—O1_276.377 (18)K1_2ii—O2_2—C1_2180.0 (5)
Ag1_2ix—K1_2—O1_2xi29.511 (17)K1_2vii—O2_2—K1_2viii172.98 (5)
Ag1_2ix—K1_2—O1_2vi58.814 (17)K1_2vii—O2_2—C1_286.49 (2)
Ag1_2ix—K1_2—O1_2xii54.628 (17)K1_2viii—O2_2—C1_286.49 (2)
Symmetry codes: (i) x+1, y1/2, z; (ii) x+1, y+1/2, z; (iii) x+1, y, z; (iv) x+1, y, z+1; (v) x, y1/2, z; (vi) x, y1/2, z+1; (vii) x, y+1/2, z; (viii) x, y+1/2, z+1; (ix) x, y1/2, z+1/2; (x) x, y1, z; (xi) x, y, z+1/2; (xii) x, y+1/2, z1/2; (xiii) x, y+1/2, z+1/2; (xiv) x, y, z+1; (xv) x, y+1, z+1; (xvi) x, y+1/2, z+1/2; (xvii) x, y+1/2, z; (xviii) x, y+1, z+1/2; (xix) x, y+1, z.
(kagco3_crystal2_mdo2) top
Crystal data top
CAgKO3F(000) = 768
Mr = 207Dx = 3.931 Mg m3
Orthorhombic, IbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2b 2cCell parameters from 7323 reflections
a = 20.3866 (3) Åθ = 4.0–39.9°
b = 5.7731 (1) ŵ = 6.77 mm1
c = 5.9406 (1) ÅT = 293 K
V = 699.17 (2) Å3Needle, translucent yellow
Z = 80.10 × 0.02 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1555 independent reflections
Radiation source: X-ray tube1154 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.042
ω and ϕ–scansθmax = 40.1°, θmin = 2°
Absorption correction: multi-scan
SADABS
h = 3536
Tmin = 0.85, Tmax = 0.94k = 1010
20827 measured reflectionsl = 1010
Refinement top
Refinement on F23 constraints
R[F2 > 2σ(F2)] = 0.018Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.031(Δ/σ)max = 0.019
S = 1.53Δρmax = 1.85 e Å3
1555 reflectionsΔρmin = 2.55 e Å3
42 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 450 (19)
Crystal data top
CAgKO3V = 699.17 (2) Å3
Mr = 207Z = 8
Orthorhombic, IbcaMo Kα radiation
a = 20.3866 (3) ŵ = 6.77 mm1
b = 5.7731 (1) ÅT = 293 K
c = 5.9406 (1) Å0.10 × 0.02 × 0.01 mm
Data collection top
Bruker KAPPA APEX II
diffractometer
1555 independent reflections
Absorption correction: multi-scan
SADABS
1154 reflections with I > 3σ(I)
Tmin = 0.85, Tmax = 0.94Rint = 0.042
20827 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.01842 parameters
wR(F2) = 0.0310 restraints
S = 1.53Δρmax = 1.85 e Å3
1555 reflectionsΔρmin = 2.55 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K10.1857 (4)00.250.039 (4)
Ag100.250.36558 (10)0.0190 (2)
C10.12709 (7)0.50.250.0249 (7)
O10.09650 (4)0.36466 (14)0.38794 (13)0.0319 (5)
O20.18919 (6)0.50.250.0303 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.022 (4)0.049 (9)0.046 (8)000.0007 (11)
Ag10.0147 (3)0.0253 (4)0.0171 (3)0.0087 (5)00
C10.045 (2)0.0126 (4)0.0165 (5)000.0009 (4)
O10.0553 (13)0.0209 (4)0.0196 (4)0.0083 (5)0.0011 (5)0.0046 (3)
O20.0383 (17)0.0221 (5)0.0303 (7)000.0026 (4)
Geometric parameters (Å, º) top
K1—K1i3.963 (7)K1—O12.900 (5)
K1—K1ii3.963 (7)K1—O1x2.900 (5)
K1—K1iii3.900 (7)K1—O2ix2.8874 (2)
K1—K1iv3.900 (7)K1—O22.8874 (2)
K1—K1v4.1418 (1)K1—O2iv2.551 (7)
K1—K1vi4.1418 (1)Ag1—Ag1xi2.9703 (8)
K1—K1vii4.1418 (1)Ag1—Ag1xii2.9703 (8)
K1—K1viii4.1418 (1)Ag1—O12.0799 (8)
K1—C1ix3.124 (3)Ag1—O1xiii2.0799 (8)
K1—C13.124 (3)C1—O11.2926 (11)
K1—C1v3.201 (3)C1—O1xiv1.2926 (11)
K1—C1vi3.201 (3)C1—O21.2661 (19)
K1i—K1—K1ii97.11 (19)K1vii—K1—O172.34 (8)
K1i—K1—K1iii63.57 (11)K1vii—K1—O1x107.66 (12)
K1i—K1—K1iv63.57 (11)K1vii—K1—O2ix134.164 (8)
K1i—K1—K1v57.48 (10)K1vii—K1—O245.836 (4)
K1i—K1—K1vi122.52 (15)K1vii—K1—O2iv90.00 (14)
K1i—K1—K1vii57.48 (10)K1viii—K1—C1ix130.09 (11)
K1i—K1—K1viii122.52 (15)K1viii—K1—C149.91 (5)
K1i—K1—C1ix104.66 (6)K1viii—K1—C1v131.71 (11)
K1i—K1—C1104.66 (6)K1viii—K1—C1vi48.29 (5)
K1i—K1—C1v63.35 (9)K1viii—K1—O144.87 (9)
K1i—K1—C1vi160.5 (2)K1viii—K1—O1x135.1 (2)
K1i—K1—O1128.81 (4)K1viii—K1—O2ix134.164 (8)
K1i—K1—O1x101.72 (6)K1viii—K1—O245.836 (4)
K1i—K1—O2ix89.06 (10)K1viii—K1—O2iv90.00 (14)
K1i—K1—O289.06 (10)C1ix—K1—C1135.0 (2)
K1i—K1—O2iv48.55 (11)C1ix—K1—C1v81.80 (9)
K1ii—K1—K1iii63.57 (11)C1ix—K1—C1vi81.80 (9)
K1ii—K1—K1iv63.57 (11)C1ix—K1—O1115.5 (2)
K1ii—K1—K1v122.52 (15)C1ix—K1—O1x24.42 (3)
K1ii—K1—K1vi57.48 (10)C1ix—K1—O2ix23.90 (4)
K1ii—K1—K1vii122.52 (15)C1ix—K1—O2158.9 (3)
K1ii—K1—K1viii57.48 (10)C1ix—K1—O2iv112.48 (13)
K1ii—K1—C1ix104.66 (6)C1—K1—C1v81.80 (9)
K1ii—K1—C1104.66 (6)C1—K1—C1vi81.80 (9)
K1ii—K1—C1v160.5 (2)C1—K1—O124.42 (3)
K1ii—K1—C1vi63.35 (9)C1—K1—O1x115.5 (2)
K1ii—K1—O1101.72 (6)C1—K1—O2ix158.9 (3)
K1ii—K1—O1x128.81 (4)C1—K1—O223.90 (4)
K1ii—K1—O2ix89.06 (10)C1—K1—O2iv112.48 (13)
K1ii—K1—O289.06 (10)C1v—K1—C1vi136.2 (2)
K1ii—K1—O2iv48.55 (11)C1v—K1—O191.62 (14)
K1iii—K1—K1iv95.48 (19)C1v—K1—O1x60.26 (8)
K1iii—K1—K1v58.95 (10)C1v—K1—O2ix90.53 (5)
K1iii—K1—K1vi58.95 (10)C1v—K1—O290.53 (5)
K1iii—K1—K1vii121.05 (15)C1v—K1—O2iv111.90 (12)
K1iii—K1—K1viii121.05 (15)C1vi—K1—O160.26 (8)
K1iii—K1—C1ix64.74 (9)C1vi—K1—O1x91.62 (14)
K1iii—K1—C1160.2 (2)C1vi—K1—O2ix90.53 (5)
K1iii—K1—C1v104.53 (6)C1vi—K1—O290.53 (5)
K1iii—K1—C1vi104.53 (6)C1vi—K1—O2iv111.90 (12)
K1iii—K1—O1163.52 (5)O1—K1—O1x102.4 (2)
K1iii—K1—O1x83.36 (8)O1—K1—O2ix137.8 (2)
K1iii—K1—O2ix40.84 (10)O1—K1—O244.75 (4)
K1iii—K1—O2136.3 (2)O1—K1—O2iv128.82 (11)
K1iii—K1—O2iv47.74 (11)O1x—K1—O2ix44.75 (4)
K1iv—K1—K1v121.05 (15)O1x—K1—O2137.8 (2)
K1iv—K1—K1vi121.05 (15)O1x—K1—O2iv128.82 (11)
K1iv—K1—K1vii58.95 (10)O2ix—K1—O2177.2 (3)
K1iv—K1—K1viii58.95 (10)O2ix—K1—O2iv88.58 (15)
K1iv—K1—C1ix160.2 (2)O2—K1—O2iv88.58 (15)
K1iv—K1—C164.74 (9)Ag1xi—Ag1—Ag1xii180.0 (5)
K1iv—K1—C1v104.53 (6)Ag1xi—Ag1—O193.66 (3)
K1iv—K1—C1vi104.53 (6)Ag1xi—Ag1—O1xiii93.66 (3)
K1iv—K1—O183.36 (8)Ag1xii—Ag1—O186.34 (3)
K1iv—K1—O1x163.52 (5)Ag1xii—Ag1—O1xiii86.34 (3)
K1iv—K1—O2ix136.3 (2)O1—Ag1—O1xiii172.68 (4)
K1iv—K1—O240.84 (10)K1—C1—K1xv135.05 (18)
K1iv—K1—O2iv47.74 (11)K1—C1—K1vii81.80 (6)
K1v—K1—K1vi91.6385 (14)K1—C1—K1viii81.80 (6)
K1v—K1—K1vii88.3615 (14)K1—C1—O168.03 (10)
K1v—K1—K1viii180.0 (5)K1—C1—O1xiv137.99 (5)
K1v—K1—C1ix49.91 (5)K1—C1—O267.52 (13)
K1v—K1—C1130.09 (11)K1xv—C1—K1vii81.80 (6)
K1v—K1—C1v48.29 (5)K1xv—C1—K1viii81.80 (6)
K1v—K1—C1vi131.71 (11)K1xv—C1—O1137.99 (5)
K1v—K1—O1135.1 (2)K1xv—C1—O1xiv68.03 (10)
K1v—K1—O1x44.87 (9)K1xv—C1—O267.52 (13)
K1v—K1—O2ix45.836 (4)K1vii—C1—K1viii136.19 (18)
K1v—K1—O2134.164 (8)K1vii—C1—O1140.19 (5)
K1v—K1—O2iv90.00 (14)K1vii—C1—O1xiv65.91 (10)
K1vi—K1—K1vii180.0 (5)K1vii—C1—O268.10 (12)
K1vi—K1—K1viii88.3615 (14)K1viii—C1—O165.91 (10)
K1vi—K1—C1ix49.91 (5)K1viii—C1—O1xiv140.19 (5)
K1vi—K1—C1130.09 (11)K1viii—C1—O268.10 (12)
K1vi—K1—C1v131.71 (11)O1—C1—O1xiv122.32 (12)
K1vi—K1—C1vi48.29 (5)O1—C1—O2118.84 (7)
K1vi—K1—O1107.66 (12)O1xiv—C1—O2118.84 (7)
K1vi—K1—O1x72.34 (8)K1—O1—Ag1110.11 (12)
K1vi—K1—O2ix45.836 (4)K1—O1—C187.55 (8)
K1vi—K1—O2134.164 (8)Ag1—O1—C1127.46 (7)
K1vi—K1—O2iv90.00 (14)K1—O2—K1xv177.2 (2)
K1vii—K1—K1viii91.6385 (14)K1—O2—K1iv91.42 (15)
K1vii—K1—C1ix130.09 (11)K1—O2—C188.58 (15)
K1vii—K1—C149.91 (5)K1xv—O2—K1iv91.42 (15)
K1vii—K1—C1v48.29 (5)K1xv—O2—C188.58 (15)
K1vii—K1—C1vi131.71 (11)K1iv—O2—C1180.0 (5)
Symmetry codes: (i) x+1/2, y, z1/2; (ii) x+1/2, y, z+1/2; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x, y1/2, z; (vi) x, y1/2, z+1; (vii) x, y+1/2, z; (viii) x, y+1/2, z+1; (ix) x, y1, z; (x) x, y, z+1/2; (xi) x, y+1/2, z1/2; (xii) x, y+1/2, z+1/2; (xiii) x, y+1/2, z; (xiv) x, y+1, z+1/2; (xv) x, y+1, z.

Experimental details

(kagco3_crystal1_mdo2)(kagco3_crystal1_mdo1)(kagco3_crystal2_mdo1)(kagco3_crystal2_mdo2)
Crystal data
Chemical formulaCAgKO3CAgKO3CAgKO3CAgKO3
Mr207207207207
Crystal system, space groupOrthorhombic, IbcaOrthorhombic, PccbOrthorhombic, PccbOrthorhombic, Ibca
Temperature (K)293293293293
a, b, c (Å)20.3892 (4), 5.7721 (1), 5.9409 (1)10.1946 (2), 5.7721 (1), 5.9409 (1)10.1933 (1), 5.7731 (1), 5.9406 (1)20.3866 (3), 5.7731 (1), 5.9406 (1)
V3)699.18 (2)349.59 (1)349.59 (1)699.17 (2)
Z8448
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)6.776.776.776.77
Crystal size (mm)0.12 × 0.08 × 0.010.12 × 0.08 × 0.010.10 × 0.02 × 0.010.10 × 0.02 × 0.01
Data collection
DiffractometerBruker KAPPA APEX II
diffractometer
Bruker KAPPA APEX II
diffractometer
Bruker KAPPA APEX II
diffractometer
Bruker KAPPA APEX II
diffractometer
Absorption correctionMulti-scan
SADABS
Multi-scan
SADABS
Multi-scan
SADABS
Multi-scan
SADABS
Tmin, Tmax0.53, 0.940.53, 0.940.85, 0.940.85, 0.94
No. of measured, independent and
observed [I > 3σ(I)] reflections
19643, 1961, 1371 19643, 1961, 1371 20827, 1555, 1154 20827, 1555, 1154
Rint0.0280.0280.0420.042
(sin θ/λ)max1)0.9860.9860.9050.905
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.020, 0.030, 1.57 0.020, 0.030, 1.57 0.018, 0.031, 1.53 0.018, 0.031, 1.53
No. of reflections1961196115551555
No. of parameters42424242
Δρmax, Δρmin (e Å3)0.52, 1.504.95, 7.251.21, 1.421.85, 2.55

Computer programs: APEX2 (Bruker, 2012), SAINT-Plus (Bruker, 2012), by isomorphous structure method, JANA 2006 (Petříček et al., 2014), ATOMS (Dowty, 2006).

 

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