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The structure determinations of phases (II) and (III) of barium dicalcium hexa­kis­(propano­ate) {or poly[hexa-μ4-propano­ato-bariumdicalcium], [BaCa2(C3H5O2)6]n} are reported at 240 and 130 K, respectively [phase (I) was determined previously by Stadnicka & Glazer (1980). Acta Cryst. B36, 2977–2985; our structure determination of phase (I) at room temperature is included in the supporting information]. In the high-temperature phase, the Ba2+ cation is surrounded by six car­box­yl­ate groups in bidentate bridging modes. In the low-temperature phases, five car­box­yl­ate groups act in bidentate bridging modes and one acts in a monodentate bridging mode around Ba2+. The Ca2+ cations are surrounded by six car­box­yl­ate O atoms in a trigonal anti­prism in all the structures. The Ba2+ and Ca2+ cations are underbonded and significantly overbonded, respectively, in all the phases. The bonding of the Ba2+ cation increases slightly at the cost of the bonding of Ca2+ cations during cooling to the low-temperature phases. The phase transitions during cooling are accompanied by ordering of the ethyl chains. In room-temperature phase (I), all six ethyl chains are positionally disordered over two positions in the crossed mode, with additional splitting of the ethyl α- and β-C atoms. In phase (II), on the other hand, there are three disordered ethyl chains, one with positionally disordered ethyl α- and β-C atoms, and the other two with positionally disordered ethyl β-C atoms only, and in the lowest-temperature phase (III) there are four ordered ethyl chains and two disordered ethyl chains with positionally disordered ethyl β-C atoms only.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322962101024X/jx3066sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322962101024X/jx3066Isup2.hkl
Contains datablock I

smi

Smiles format file https://doi.org/10.1107/S205322962101024X/jx3066Isup4.smi
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S205322962101024X/jx3066Isup6.cml
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322962101024X/jx3066IIsup3.hkl
Contains datablock II

smi

Smiles format file https://doi.org/10.1107/S205322962101024X/jx3066IIsup5.smi
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S205322962101024X/jx3066IIsup7.cml
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S205322962101024X/jx3066sup8.pdf
Experimantal data for redetermined phase (I)

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322962101024X/jx3066sup9.cif
CIF for phase (I)

CCDC references: 2113764; 2113763

Computing details top

For both structures, data collection: APEX3 (Bruker, 2017); cell refinement: SAINT (Bruker, 2017); data reduction: SAINT (Bruker, 2017); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: DIAMOND (Brandenburg, 2015); software used to prepare material for publication: JANA2006 (Petříček et al., 2014).

Poly[hexa-µ-propanoato-bariumdicalcium] (I) top
Crystal data top
[BaCa2(C3H5O2)6]F(000) = 1320
Mr = 655.9Dx = 1.503 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 9689 reflections
a = 12.4158 (6) Åθ = 2.6–26.7°
b = 12.7108 (9) ŵ = 1.77 mm1
c = 18.3698 (7) ÅT = 240 K
V = 2899.0 (3) Å3Plate, colourless
Z = 40.13 × 0.10 × 0.05 mm
Data collection top
Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS
diffractometer
3460 independent reflections
Radiation source: X-ray tube2926 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromatorRint = 0.023
φ and ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2017)
h = 1616
Tmin = 0.664, Tmax = 0.746k = 1616
6398 measured reflectionsl = 2323
Refinement top
Refinement on F2102 constraints
R[F > 3σ(F)] = 0.038H atoms treated by a mixture of independent and constrained refinement
wR(F) = 0.077Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
S = 2.22(Δ/σ)max = 0.049
3460 reflectionsΔρmax = 1.08 e Å3
207 parametersΔρmin = 0.79 e Å3
10 restraints
Special details top

Refinement. There have been excluded 12 diffractions for which |Iobs-Icalc|>10σ(Iobs): 4 2 0, 3 2 1, 1 2 2, 3 0 3, 3 4 3, 6 1 5, 2 3 6, 4 3 7, 7 2 9, 4 5 9, 5 5 10, 7 2 11

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.533672 (17)0.250.123030 (11)0.02751 (8)
Ca10.31052 (7)0.250.28042 (5)0.0375 (3)
Ca20.50.500.0471 (3)
O10.4313 (3)0.3345 (2)0.01255 (16)0.0830 (12)
C10.4171 (5)0.250.0452 (3)0.069 (2)
C20.3745 (11)0.2795 (7)0.1194 (5)0.121 (6)0.5
H1c20.2977260.2964840.115690.1453*0.5
H2c20.4126540.3418920.1371870.1453*0.5
C30.389 (2)0.1951 (10)0.1694 (6)0.230 (12)0.5
H1c30.3639760.2164870.2171850.3455*0.5
H2c30.4647420.1769210.1719360.3455*0.5
H3c30.3480410.1345430.1531190.3455*0.5
O20.7395 (2)0.1337 (2)0.13653 (13)0.0634 (9)
O30.64893 (19)0.0917 (2)0.03938 (15)0.0681 (10)
C40.7310 (3)0.0838 (3)0.0795 (2)0.0593 (13)
C50.8211 (4)0.0158 (4)0.0524 (3)0.115 (2)
H1c50.7912510.0476020.0297060.1378*
H2c50.8552260.0494060.0103220.1378*
C60.9029 (5)0.0139 (5)0.1047 (4)0.132 (3)
H1c60.9203650.0461560.1350430.1978*
H2c60.8761310.0707330.1349010.1978*
H3c60.9670120.0369750.0790730.1978*
O40.4472 (3)0.4712 (3)0.11727 (14)0.0787 (12)
O50.3690 (2)0.36883 (19)0.19529 (13)0.0624 (9)
C70.3748 (3)0.4543 (3)0.1624 (2)0.0618 (14)
C80.2973 (7)0.5417 (6)0.1799 (4)0.146 (4)
H1c80.3357830.5986190.204730.1757*0.476 (15)
H2c80.2885460.5869670.1371430.1757*0.476 (15)
H1c8a0.229520.511670.1976910.1757*0.524 (15)
H2c8a0.2949080.5523170.2327130.1757*0.524 (15)
O60.6325 (3)0.250.26112 (16)0.0614 (13)
O70.4824 (3)0.250.3235 (2)0.0779 (17)
C90.1944 (13)0.5259 (19)0.2140 (15)0.218 (13)0.476 (15)
H1c90.1478680.5851760.2034090.3273*0.476 (15)
H2c90.1619640.4618490.1954950.3273*0.476 (15)
H3c90.2040620.5199140.2662870.3273*0.476 (15)
C9a0.276 (3)0.6394 (16)0.1437 (14)0.252 (13)0.524 (15)
H1c9a0.2031850.6620380.1546670.3775*0.524 (15)
H2c9a0.3266670.6922080.1605060.3775*0.524 (15)
H3c9a0.2838060.6300660.0916050.3775*0.524 (15)
C100.5812 (4)0.250.3197 (3)0.0539 (18)
C110.6422 (6)0.250.3900 (3)0.118 (4)
H1c110.6947580.1924750.3897950.1421*0.5
H2c110.6947580.3075250.3897950.1421*0.5
C120.5850 (7)0.250.4578 (3)0.114 (4)
H1c120.6361 (10)0.250.4978 (3)0.1703*
H2c120.5401 (7)0.31234 (14)0.4608 (4)0.1703*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.02535 (13)0.03127 (14)0.02593 (14)00.00143 (10)0
Ca10.0299 (4)0.0477 (5)0.0350 (4)00.0109 (4)0
Ca20.0480 (5)0.0470 (6)0.0463 (5)0.0006 (4)0.0056 (4)0.0262 (5)
O10.107 (2)0.0530 (17)0.089 (2)0.0170 (17)0.0285 (19)0.0165 (16)
C10.071 (4)0.086 (5)0.049 (3)00.016 (3)0
C20.226 (15)0.075 (11)0.062 (5)0.012 (8)0.067 (7)0.004 (5)
C30.48 (3)0.133 (13)0.082 (9)0.029 (17)0.103 (15)0.021 (8)
O20.0530 (15)0.0708 (17)0.0665 (15)0.0096 (13)0.0145 (12)0.0317 (14)
O30.0458 (13)0.0784 (18)0.0802 (17)0.0016 (13)0.0084 (13)0.0390 (15)
C40.0392 (19)0.061 (2)0.078 (3)0.0050 (17)0.0018 (19)0.031 (2)
C50.070 (3)0.142 (5)0.132 (4)0.050 (3)0.017 (3)0.068 (4)
C60.080 (4)0.138 (6)0.177 (6)0.049 (4)0.031 (4)0.058 (5)
O40.107 (2)0.069 (2)0.0596 (17)0.0080 (18)0.0293 (16)0.0264 (14)
O50.0695 (16)0.0506 (15)0.0673 (15)0.0120 (13)0.0316 (13)0.0184 (12)
C70.072 (3)0.055 (2)0.059 (2)0.023 (2)0.009 (2)0.008 (2)
C80.163 (7)0.116 (5)0.160 (7)0.093 (5)0.051 (6)0.004 (5)
O60.0417 (18)0.110 (3)0.0330 (17)00.0004 (15)0
O70.041 (2)0.111 (4)0.082 (3)00.001 (2)0
C90.129 (12)0.124 (13)0.40 (3)0.062 (10)0.003 (16)0.023 (16)
C9a0.34 (3)0.211 (18)0.208 (17)0.17 (2)0.080 (17)0.046 (13)
C100.032 (2)0.089 (4)0.040 (3)00.001 (2)0
C110.070 (4)0.247 (11)0.038 (3)00.004 (3)0
C120.147 (7)0.142 (7)0.051 (4)00.002 (4)0
Geometric parameters (Å, º) top
Ba1—O12.996 (3)C2—H2c20.98
Ba1—O1i2.996 (3)C2—C31.423 (15)
Ba1—O22.963 (3)C2—C3i0.990 (15)
Ba1—O2i2.963 (3)C3—C3i1.394 (17)
Ba1—O32.908 (3)C3—H1c30.97
Ba1—O3i2.908 (3)C3—H2c30.97
Ba1—O43.011 (3)C3—H3c30.97
Ba1—O4i3.011 (3)O2—C41.230 (5)
Ba1—O52.868 (3)O3—C41.262 (4)
Ba1—O5i2.868 (3)C4—C51.498 (6)
Ba1—O62.818 (3)C5—H1c50.98
Ba1—O73.736 (4)C5—H2c50.98
Ca1—O2ii2.300 (3)C5—C61.447 (8)
Ca1—O2iii2.300 (3)C6—H1c60.97
Ca1—O52.292 (3)C6—H2c60.97
Ca1—O5i2.292 (3)C6—H3c60.97
Ca1—O6ii2.338 (3)O4—C71.241 (5)
Ca1—O72.276 (4)O5—C71.245 (5)
Ca2—O12.281 (3)C7—C81.504 (9)
Ca2—O1iv2.281 (3)C8—H1c80.98
Ca2—O3v2.302 (2)C8—H2c80.98
Ca2—O3i2.302 (2)C8—H1c8a0.98
Ca2—O42.281 (3)C8—H2c8a0.98
Ca2—O4iv2.281 (3)C8—C91.44 (2)
Ca1—O2ii2.299 (3)C8—C9a1.43 (2)
Ca1—O2iii2.299 (3)O6—C101.250 (6)
Ca1—O52.295 (3)O7—C101.228 (6)
Ca1—O5i2.295 (3)C9—H1c90.97
Ca1—O6ii2.336 (3)C9—H2c90.97
Ca1—O72.275 (4)C9—H3c90.97
Ca2—O12.278 (3)C9a—H1c9a0.97
Ca2—O1iv2.278 (3)C9a—H2c9a0.97
Ca2—O3v2.301 (3)C9a—H3c9a0.97
Ca2—O3i2.301 (3)C10—C111.498 (7)
Ca2—O42.284 (3)C11—H1c110.98
Ca2—O4iv2.284 (3)C11—H1c11i0.98
O1—C11.244 (4)C11—C121.434 (8)
C1—C21.508 (11)C12—H1c120.970 (12)
C1—C2i1.508 (11)C12—H2c120.970 (7)
C2—C2i0.750 (12)C12—H2c12i0.970 (7)
C2—H1c20.98
O1—Ba1—O1i42.04 (8)H1c5—C5—H2c5100.72
O1—Ba1—O2127.92 (8)H1c5—C5—C6109.47
O1—Ba1—O2i104.87 (8)H2c5—C5—C6109.47
O1—Ba1—O391.01 (8)C5—C6—H1c6109.47
O1—Ba1—O3i61.40 (8)C5—C6—H2c6109.47
O1—Ba1—O458.98 (7)C5—C6—H3c6109.47
O1—Ba1—O4i98.88 (8)H1c6—C6—H2c6109.47
O1—Ba1—O583.88 (8)H1c6—C6—H3c6109.47
O1—Ba1—O5i105.74 (8)H2c6—C6—H3c6109.47
O1—Ba1—O6158.95 (5)O4—C7—O5121.1 (4)
O1—Ba1—O7138.34 (7)O4—C7—C8118.6 (4)
O1i—Ba1—O2104.87 (8)O5—C7—C8120.2 (4)
O1i—Ba1—O2i127.92 (8)C7—C8—H1c8109.47
O1i—Ba1—O361.40 (8)C7—C8—H2c8109.47
O1i—Ba1—O3i91.01 (8)C7—C8—H1c8a109.47
O1i—Ba1—O498.88 (8)C7—C8—H2c8a109.47
O1i—Ba1—O4i58.98 (7)C7—C8—C9124.0 (11)
O1i—Ba1—O5105.74 (8)C7—C8—C9a131.2 (12)
O1i—Ba1—O5i83.88 (8)H1c8—C8—H2c889.6
O1i—Ba1—O6158.95 (5)H1c8—C8—C9109.47
O1i—Ba1—O7138.34 (7)H2c8—C8—C9109.47
O2—Ba1—O2i59.86 (7)H1c8a—C8—C9a109.47
O2—Ba1—O343.50 (7)H2c8a—C8—C9a109.47
O2—Ba1—O3i88.00 (7)C8—C9—H1c9109.47
O2—Ba1—O4140.92 (8)C8—C9—H2c9109.47
O2—Ba1—O4i81.06 (8)C8—C9—H3c9109.47
O2—Ba1—O5147.04 (7)H1c9—C9—H2c9109.47
O2—Ba1—O5i108.26 (7)H1c9—C9—H3c9109.47
O2—Ba1—O663.19 (7)H2c9—C9—H3c9109.47
O2—Ba1—O793.69 (7)C8—C9a—H1c9a109.47
O2i—Ba1—O388.00 (7)C8—C9a—H2c9a109.47
O2i—Ba1—O3i43.50 (7)C8—C9a—H3c9a109.47
O2i—Ba1—O481.06 (8)O6—C10—O7123.9 (5)
O2i—Ba1—O4i140.92 (8)O6—C10—C11118.9 (4)
O2i—Ba1—O5108.26 (7)O7—C10—C11117.1 (5)
O2i—Ba1—O5i147.04 (7)C10—C11—H1c11109.47
O2i—Ba1—O663.19 (7)C10—C11—H1c11i109.47
O2i—Ba1—O793.69 (7)C10—C11—C12119.9 (6)
O3—Ba1—O3i87.56 (7)H1c11—C11—C12109.47
O3—Ba1—O4143.40 (7)H1c11i—C11—C12109.47
O3—Ba1—O4i60.72 (8)C11—C12—H1c12109.5 (10)
O3—Ba1—O5163.71 (7)C11—C12—H2c12109.5 (6)
O3—Ba1—O5i103.35 (7)C11—C12—H2c12i109.5 (6)
O3—Ba1—O6105.15 (7)H1c12—C12—H2c12109.5 (7)
O3—Ba1—O7127.19 (6)H1c12—C12—H2c12i109.5 (7)
O3i—Ba1—O460.72 (8)H2c12—C12—H2c12i109.5 (10)
O3i—Ba1—O4i143.40 (7)O1—C1—O1i119.3 (5)
O3i—Ba1—O5103.35 (7)O1—C1—C2105.9 (4)
O3i—Ba1—O5i163.71 (7)C1—C2—H1c2109.47
O3i—Ba1—O6105.15 (7)C1—C2—H2c2109.47
O3i—Ba1—O7127.19 (6)C1—C2—C3110.6 (9)
O4—Ba1—O4i138.02 (9)H1c2—C2—H2c2108.33
O4—Ba1—O543.14 (8)H1c2—C2—C3109.47
O4—Ba1—O5i104.71 (8)H2c2—C2—C3109.47
O4—Ba1—O6100.77 (6)C2—C3—H2c3109.47
O4—Ba1—O788.51 (5)C2—C3—H3c3109.47
O4i—Ba1—O5104.71 (8)H1c3—C3—H2c3109.47
O4i—Ba1—O5i43.14 (8)H1c3—C3—H3c3109.47
O4i—Ba1—O6100.77 (6)H2c3—C3—H3c3109.47
O4i—Ba1—O788.51 (5)O2—C4—O3121.8 (4)
O5—Ba1—O5i63.57 (7)O2—C4—C5121.1 (4)
O5—Ba1—O683.90 (7)O3—C4—C5117.0 (4)
O5—Ba1—O754.72 (6)C4—C5—H1c5109.47
O5i—Ba1—O683.90 (7)C4—C5—H2c5109.47
O5i—Ba1—O754.72 (6)C4—C5—C6116.9 (5)
O6—Ba1—O735.62 (8)H1c5—C5—H2c5100.81
O2ii—Ca1—O2iii79.99 (9)H1c5—C5—C6109.47
O2ii—Ca1—O598.65 (9)H2c5—C5—C6109.47
O2ii—Ca1—O5i175.94 (10)C5—C6—H1c6109.47
O2ii—Ca1—O6ii81.61 (9)C5—C6—H2c6109.47
O2ii—Ca1—O797.41 (11)C5—C6—H3c6109.47
O2iii—Ca1—O5175.94 (10)H1c6—C6—H2c6109.47
O2iii—Ca1—O5i98.65 (9)H1c6—C6—H3c6109.47
O2iii—Ca1—O6ii81.61 (9)H2c6—C6—H3c6109.47
O2iii—Ca1—O797.41 (11)O4—C7—O5121.1 (4)
O5—Ca1—O5i82.44 (9)O4—C7—C8117.9 (5)
O5—Ca1—O6ii94.41 (9)O5—C7—C8120.9 (4)
O5—Ca1—O786.55 (11)C7—C8—H1c8109.47
O5i—Ca1—O6ii94.41 (9)C7—C8—H2c8109.47
O5i—Ca1—O786.55 (11)C7—C8—H1c8a109.47
O6ii—Ca1—O7178.72 (14)C7—C8—H2c8a109.47
O1—Ca2—O1iv180C7—C8—C9124.8 (12)
O1—Ca2—O3v97.74 (10)C7—C8—C9a131.4 (14)
O1—Ca2—O3i82.26 (10)H1c8—C8—H2c888.05
O1—Ca2—O480.79 (11)H1c8—C8—C9109.47
O1—Ca2—O4iv99.21 (11)H1c8—C8—C9a67.89
O1iv—Ca2—O3v82.26 (10)H2c8—C8—C9109.47
O1iv—Ca2—O3i97.74 (10)H1c8a—C8—C9a109.47
O1iv—Ca2—O499.21 (11)H2c8a—C8—C9a109.47
O1iv—Ca2—O4iv80.79 (11)C9—C8—C9a99.0 (18)
O3v—Ca2—O3i180C8—C9—H1c9109.47
O3v—Ca2—O498.47 (11)C8—C9—H2c9109.47
O3v—Ca2—O4iv81.53 (11)C8—C9—H3c9109.47
O3i—Ca2—O481.53 (11)H1c9—C9—H2c9109.47
O3i—Ca2—O4iv98.47 (11)H1c9—C9—H3c9109.47
O4—Ca2—O4iv180H2c9—C9—H3c9109.47
O1—C1—O1i119.6 (5)C8—C9a—H1c9a109.47
O1—C1—C2105.7 (4)C8—C9a—H2c9a109.47
C1—C2—H1c2109.47C8—C9a—H3c9a109.47
C1—C2—H2c2109.47H1c9a—C9a—H2c9a109.47
C1—C2—C3110.6 (9)H1c9a—C9a—H3c9a109.47
H1c2—C2—H2c2108.34H2c9a—C9a—H3c9a109.47
H1c2—C2—C3109.47O6—C10—O7123.9 (5)
H2c2—C2—C3109.47O6—C10—C11118.8 (5)
C2—C3—H1c3109.47O7—C10—C11117.3 (5)
C2—C3—H2c3109.47C10—C11—H1c11109.47
C2—C3—H3c3109.47C10—C11—H1c11i109.47
H1c3—C3—H2c3109.47C10—C11—C12120.1 (6)
H1c3—C3—H3c3109.47H1c11—C11—H1c11i96.21
H1c3i—C3—H2c3111.16H1c11—C11—C12109.47
H1c3i—C3—H3c3133.26H1c11i—C11—C12109.47
H2c3—C3—H3c3109.47C11—C12—H1c12109.5 (10)
O2—C4—O3121.7 (3)C11—C12—H2c12109.5 (6)
O2—C4—C5121.1 (3)C11—C12—H2c12i109.5 (6)
O3—C4—C5117.1 (4)H1c12—C12—H2c12109.5 (7)
C4—C5—H1c5109.47H1c12—C12—H2c12i109.5 (7)
C4—C5—H2c5109.47H2c12—C12—H2c12i109.5 (10)
C4—C5—C6117.0 (5)
Symmetry codes: (i) x, y+1/2, z; (ii) x1/2, y+1/2, z+1/2; (iii) x1/2, y, z+1/2; (iv) x+1, y+1, z; (v) x+1, y+1/2, z.
Poly[hexakis-µ-propanoato-bariumdicalcium] (II) top
Crystal data top
[Ca2Ba(C3H5O2)6]F(000) = 1320
Mr = 655.9Dx = 1.547 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 9817 reflections
a = 12.3585 (6) Åθ = 2.6–27.5°
b = 12.6000 (6) ŵ = 1.82 mm1
c = 18.0846 (8) ÅT = 130 K
V = 2816.1 (2) Å3Plate, colourless
Z = 40.13 × 0.10 × 0.05 mm
Data collection top
Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS
diffractometer
6471 independent reflections
Radiation source: X-ray tube6056 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromatorRint = 0.0
φ and ω scansθmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2017)
h = 1616
Tmin = 0.809, Tmax = 0.923k = 1616
6473 measured reflectionsl = 2323
Refinement top
Refinement on F2H-atom parameters constrained
R[F > 3σ(F)] = 0.028Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
wR(F) = 0.061(Δ/σ)max = 0.045
S = 1.65Δρmax = 1.29 e Å3
6471 reflectionsΔρmin = 0.60 e Å3
278 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
4 restraintsExtinction coefficient: 3800 (600)
222 constraintsAbsolute structure: 2848 of Friedel pairs used in the refinement
Primary atom site location: dualAbsolute structure parameter: 0.238 (12)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.533911 (13)0.236431 (13)0.372682 (9)0.01261 (5)
Ca10.30970 (5)0.25375 (6)0.53125 (3)0.01620 (18)
Ca20.50172 (6)0.47626 (5)0.23834 (3)0.01769 (18)
O10.4161 (2)0.14073 (19)0.25201 (13)0.0237 (8)
O1a0.4212 (2)0.31284 (19)0.23286 (13)0.0270 (8)
C10.4026 (3)0.2197 (3)0.21097 (18)0.0208 (10)
C20.3590 (3)0.2019 (3)0.1339 (2)0.0380 (13)
H1c20.3961760.1404350.1111530.0456*
H2c20.2837770.175220.1369680.0456*
C30.3632 (6)0.2928 (5)0.0830 (3)0.074 (2)
H1c30.3308610.272820.0355180.1103*
H2c30.3228540.3524260.1042540.1103*
H3c30.4387160.3138480.0752830.1103*
O20.73666 (19)0.35472 (19)0.37877 (15)0.0260 (8)
O30.6513 (2)0.3792 (2)0.27327 (14)0.0243 (8)
C40.7317 (3)0.3949 (3)0.3157 (2)0.0214 (7)
C50.8232 (3)0.4618 (3)0.2877 (2)0.0394 (10)
H1c50.7938090.5248210.2619070.0473*
H2c50.8610420.4238170.247360.0473*
C60.9044 (4)0.4968 (4)0.3450 (3)0.0470 (11)
H1c60.9603920.5402410.3213870.0705*
H2c60.8677250.5386620.3831890.0705*
H3c60.9379150.4342730.3676890.0705*
O2a0.7404 (2)0.1203 (2)0.38947 (14)0.0263 (8)
O3a0.6493 (2)0.0752 (2)0.28936 (13)0.0238 (8)
C4a0.7319 (3)0.0699 (3)0.3303 (2)0.0214 (7)
C5a0.8244 (3)0.0016 (3)0.3038 (2)0.0394 (10)
H1c5a0.8601510.0363450.2611760.0473*
H2c5a0.7954180.0647710.2821490.0473*
C6a0.9081 (3)0.0252 (4)0.3617 (3)0.0470 (11)
H1c6a0.9628840.0721730.3403070.0705*
H2c6a0.9426540.0402450.3791010.0705*
H3c6a0.8728990.0608930.4034530.0705*
O50.3716 (2)0.36435 (19)0.44014 (14)0.0257 (8)
O40.4639 (2)0.46270 (18)0.36264 (12)0.0237 (7)
C70.3859 (3)0.4498 (3)0.40617 (19)0.0218 (7)
C80.3071 (4)0.5391 (4)0.4185 (3)0.0523 (12)
H1c80.3379610.5900220.4544740.0627*0.380 (9)
H2c80.3172110.5936940.3797850.0627*0.380 (9)
H1c8d0.23670.5207670.3957770.0627*0.620 (9)
H2c8d0.2767590.5338960.4690490.0627*0.620 (9)
C90.1986 (8)0.5262 (10)0.4323 (8)0.053 (2)0.380 (9)
H1c90.160890.5935440.4239460.08*0.380 (9)
H2c90.1691510.4719280.3990620.08*0.380 (9)
H3c90.1882190.5038110.4837230.08*0.380 (9)
C9a0.3321 (9)0.6443 (6)0.4030 (6)0.083 (4)0.620 (9)
H1c9a0.2796830.6908590.4275050.124*0.6201
H2c9a0.4050240.6603110.4210990.124*0.6201
H3c9a0.3291610.6558460.3494510.124*0.6201
O5a0.3651 (2)0.12375 (19)0.45065 (14)0.0252 (8)
O4a0.5415 (2)0.51162 (18)0.11629 (12)0.0277 (7)
C7a0.3785 (3)0.0334 (3)0.42329 (19)0.0218 (7)
C8a0.2991 (4)0.0545 (4)0.4373 (3)0.0523 (12)
H1c8a0.2961830.1018850.3936630.0627*0.792 (9)
H2c8a0.3298880.1049580.4736120.0627*0.792 (9)
H1c8e0.2745780.0516490.4893890.0627*0.208 (9)
H2c8e0.2261450.0319820.4209450.0627*0.208 (9)
C9b0.1897 (5)0.0262 (5)0.4594 (4)0.053 (2)0.792 (9)
C9c0.317 (2)0.1612 (12)0.4167 (17)0.083 (4)0.208 (9)
O60.63144 (17)0.2464 (2)0.51182 (11)0.0246 (7)
O70.48091 (17)0.2564 (2)0.57792 (13)0.0308 (8)
C100.5809 (2)0.2513 (3)0.57297 (16)0.0209 (10)
C110.6479 (3)0.2521 (4)0.64312 (17)0.0376 (13)
H1c110.6933720.1874640.6449780.0452*
H2c110.7023640.3094980.64030.0452*
C120.5855 (3)0.2621 (4)0.71359 (18)0.0399 (13)
H1c120.6358440.2655530.7553620.0599*
H2c120.5416440.3268440.7121960.0599*
H3c120.5380020.2003050.7193960.0599*
H1c9b0.1901820.000980.5106190.08*0.792 (9)
H2c9b0.1623860.0300520.4269380.08*0.792 (9)
H3c9b0.1427450.0886540.4554060.08*0.792 (9)
H1c9c0.3645030.1636360.3735640.124*0.2083
H2c9c0.3499930.1995370.4578650.124*0.2083
H3c9c0.2471370.1943430.4042270.124*0.2083
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.01195 (9)0.01327 (9)0.01261 (8)0.00011 (7)0.00061 (7)0.00062 (7)
Ca10.0128 (3)0.0204 (4)0.0154 (3)0.0000 (3)0.0037 (2)0.0010 (3)
Ca20.0197 (3)0.0153 (3)0.0181 (3)0.0012 (3)0.0032 (3)0.0069 (3)
O10.0277 (13)0.0188 (13)0.0245 (13)0.0048 (10)0.0072 (11)0.0002 (10)
O1a0.0350 (15)0.0189 (13)0.0270 (13)0.0044 (11)0.0046 (12)0.0038 (11)
C10.0149 (16)0.024 (2)0.0230 (16)0.0014 (14)0.0003 (13)0.0022 (15)
C20.053 (3)0.033 (2)0.028 (2)0.0026 (18)0.008 (2)0.0010 (18)
C30.126 (6)0.059 (4)0.035 (3)0.011 (4)0.024 (3)0.005 (2)
O20.0201 (13)0.0320 (14)0.0259 (13)0.0047 (10)0.0082 (13)0.0120 (12)
O30.0194 (13)0.0276 (14)0.0258 (13)0.0008 (11)0.0024 (11)0.0067 (11)
C40.0178 (11)0.0197 (13)0.0268 (13)0.0030 (10)0.0010 (10)0.0083 (11)
C50.0286 (13)0.0487 (19)0.0409 (17)0.0116 (14)0.0013 (13)0.0205 (15)
C60.0299 (15)0.0494 (19)0.062 (2)0.0168 (14)0.0106 (15)0.0211 (17)
O2a0.0196 (13)0.0299 (15)0.0294 (15)0.0019 (10)0.0042 (12)0.0135 (11)
O3a0.0189 (13)0.0254 (14)0.0271 (13)0.0001 (11)0.0027 (11)0.0086 (11)
C4a0.0178 (11)0.0197 (13)0.0268 (13)0.0030 (10)0.0010 (10)0.0083 (11)
C5a0.0286 (13)0.0487 (19)0.0409 (17)0.0116 (14)0.0013 (13)0.0205 (15)
C6a0.0299 (15)0.0494 (19)0.062 (2)0.0168 (14)0.0106 (15)0.0211 (17)
O50.0282 (15)0.0222 (14)0.0267 (13)0.0020 (11)0.0107 (12)0.0037 (11)
O40.0299 (13)0.0232 (12)0.0179 (11)0.0029 (12)0.0038 (12)0.0049 (9)
C70.0257 (12)0.0192 (13)0.0207 (12)0.0024 (10)0.0031 (11)0.0008 (10)
C80.057 (2)0.038 (2)0.062 (2)0.0214 (17)0.0103 (18)0.0038 (17)
C90.041 (3)0.050 (4)0.069 (4)0.020 (3)0.013 (3)0.002 (3)
C9a0.124 (9)0.026 (4)0.098 (8)0.035 (5)0.053 (7)0.018 (4)
O5a0.0281 (15)0.0202 (13)0.0274 (14)0.0012 (11)0.0093 (12)0.0061 (11)
O4a0.0376 (14)0.0265 (13)0.0189 (12)0.0103 (12)0.0028 (13)0.0035 (10)
C7a0.0257 (12)0.0192 (13)0.0207 (12)0.0024 (10)0.0031 (11)0.0008 (10)
C8a0.057 (2)0.038 (2)0.062 (2)0.0214 (17)0.0103 (18)0.0038 (17)
C9b0.041 (3)0.050 (4)0.069 (4)0.020 (3)0.013 (3)0.002 (3)
C9c0.124 (9)0.026 (4)0.098 (8)0.035 (5)0.053 (7)0.018 (4)
O60.0190 (11)0.0394 (16)0.0156 (10)0.0017 (13)0.0003 (9)0.0024 (12)
O70.0147 (11)0.0480 (17)0.0298 (12)0.0011 (13)0.0009 (10)0.0001 (13)
C100.0164 (15)0.027 (2)0.0192 (15)0.0017 (16)0.0025 (12)0.0021 (17)
C110.0273 (18)0.067 (3)0.0182 (16)0.002 (2)0.0018 (14)0.000 (2)
C120.046 (2)0.055 (3)0.0189 (16)0.001 (3)0.0005 (16)0.006 (2)
Geometric parameters (Å, º) top
Ba1—O12.887 (2)C8a—C9c1.411 (18)
Ba1—O1a3.043 (3)O6—C101.271 (4)
Ba1—O22.918 (2)O7—C101.241 (4)
Ba1—O32.928 (3)C10—C111.514 (4)
Ba1—O2a2.957 (2)C11—C121.495 (5)
Ba1—O3a2.904 (2)C2—H1c20.99
Ba1—O52.848 (3)C2—H2c20.99
Ba1—O42.985 (2)C3—H1c30.98
Ba1—O5a2.891 (3)C3—H2c30.98
Ba1—O4ai2.989 (2)C3—H3c30.98
Ba1—O62.793 (2)C5—H1c50.99
Ba1—O73.777 (2)C5—H2c50.99
Ca1—O2ii2.309 (3)C6—H1c60.98
Ca1—O2aii2.304 (3)C6—H2c60.98
Ca1—O52.290 (3)C6—H3c60.98
Ca1—O5a2.297 (3)C5a—H1c5a0.99
Ca1—O63.993 (2)C5a—H2c5a0.99
Ca1—O6ii2.337 (2)C6a—H1c6a0.98
Ca1—O72.278 (2)C6a—H2c6a0.98
Ca2—O1iii2.314 (2)C6a—H3c6a0.98
Ca2—O1a2.289 (3)C8—H1c80.99
Ca2—O32.305 (3)C8—H2c80.99
Ca2—O3aiii2.300 (3)C8—H1c8d0.99
Ca2—O42.302 (2)C8—H2c8d0.99
Ca2—O4a2.305 (2)C9—H1c90.98
O1—C11.253 (4)C9—H2c90.98
O1a—C11.259 (4)C9—H3c90.98
C1—C21.512 (5)C9a—H1c9a0.98
C2—C31.470 (7)C9a—H2c9a0.98
O2—C41.250 (5)C9a—H3c9a0.98
O3—C41.270 (4)C8a—H1c8a0.99
C4—C51.499 (6)C8a—H2c8a0.99
C5—C61.509 (6)C8a—H1c8e0.99
O2a—C4a1.248 (4)C8a—H2c8e0.99
O3a—C4a1.263 (4)C9b—H1c9b0.98
C4a—C5a1.510 (6)C9b—H2c9b0.98
C5a—C6a1.511 (6)C9b—H3c9b0.98
O5—C71.252 (4)C9c—H1c9c0.98
O4—C71.255 (4)C9c—H2c9c0.98
C7—C81.504 (6)C9c—H3c9c0.98
C8—C91.374 (12)C11—H1c110.99
C8—C9a1.390 (9)C11—H2c110.99
O5a—C7a1.253 (4)C12—H1c120.98
O4a—C7aiii1.251 (5)C12—H2c120.98
C7a—C8a1.502 (6)C12—H3c120.98
C8a—C9b1.454 (8)
O1—Ba1—O1a43.39 (7)O1iii—Ca2—O1a178.13 (9)
O1—Ba1—O2132.45 (7)O1iii—Ca2—O395.89 (9)
O1—Ba1—O392.43 (7)O1iii—Ca2—O3aiii83.53 (9)
O1—Ba1—O2a107.82 (7)O1iii—Ca2—O494.69 (8)
O1—Ba1—O3a64.10 (7)O1iii—Ca2—O4a78.79 (8)
O1—Ba1—O5101.82 (7)O1a—Ca2—O383.30 (9)
O1—Ba1—O4101.94 (6)O1a—Ca2—O3aiii97.19 (9)
O1—Ba1—O5a78.43 (7)O1a—Ca2—O483.53 (9)
O1—Ba1—O4ai59.83 (6)O1a—Ca2—O4a103.01 (9)
O1—Ba1—O6156.54 (8)O3—Ca2—O3aiii176.67 (9)
O1—Ba1—O7133.08 (6)O3—Ca2—O481.70 (9)
O1a—Ba1—O2105.25 (7)O3—Ca2—O4a101.19 (9)
O1a—Ba1—O361.47 (7)O3aiii—Ca2—O495.07 (9)
O1a—Ba1—O2a129.56 (7)O3aiii—Ca2—O4a81.93 (9)
O1a—Ba1—O3a90.86 (7)O4—Ca2—O4a173.06 (9)
O1a—Ba1—O581.62 (7)Ba1—O1—Ca2i95.49 (8)
O1a—Ba1—O460.96 (6)Ba1—O1a—Ca292.83 (8)
O1a—Ba1—O5a103.31 (7)Ba1—O3—Ca295.55 (8)
O1a—Ba1—O4ai102.27 (7)Ba1—O2a—Ca1iv92.52 (8)
O1a—Ba1—O6158.74 (8)Ba1—O3a—Ca2i95.38 (8)
O1a—Ba1—O7135.72 (6)Ba1—O5—Ca1101.48 (9)
O2—Ba1—O344.25 (7)Ba1—O4—Ca294.10 (7)
O2—Ba1—O2a60.52 (7)Ba1—O5a—Ca1100.04 (9)
O2—Ba1—O3a87.44 (7)Ba1iii—O4a—Ca293.03 (8)
O2—Ba1—O5107.44 (7)Ba1—O6—Ca169.55 (4)
O2—Ba1—O476.30 (7)Ba1—O6—Ca1iv96.11 (7)
O2—Ba1—O5a148.47 (7)Ba1—O7—Ca178.23 (6)
O2—Ba1—O4ai138.54 (7)O1—C1—O1a122.0 (3)
O2—Ba1—O664.68 (7)O1—C1—C2118.4 (3)
O2—Ba1—O794.46 (6)O1a—C1—C2119.5 (3)
O3—Ba1—O2a86.52 (7)C1—C2—C3116.7 (4)
O3—Ba1—O3a82.40 (7)O2—C4—O3121.8 (3)
O3—Ba1—O5105.34 (7)O2—C4—C5119.9 (3)
O3—Ba1—O461.28 (7)O3—C4—C5118.3 (3)
O3—Ba1—O5a163.51 (7)C4—C5—C6115.8 (4)
O3—Ba1—O4ai141.05 (7)O2a—C4a—O3a122.9 (3)
O3—Ba1—O6108.17 (7)O2a—C4a—C5a120.0 (3)
O3—Ba1—O7130.42 (6)O3a—C4a—C5a117.1 (3)
O2a—Ba1—O3a44.21 (7)C4a—C5a—C6a115.1 (4)
O2a—Ba1—O5147.56 (7)O5—C7—O4121.8 (3)
O2a—Ba1—O4136.80 (7)O5—C7—C8118.6 (4)
O2a—Ba1—O5a109.25 (7)O4—C7—C8119.6 (3)
O2a—Ba1—O4ai78.05 (7)C7—C8—C9124.8 (7)
O2a—Ba1—O663.73 (7)C7—C8—C9a122.7 (6)
O2a—Ba1—O794.69 (6)C9—C8—C9a111.5 (8)
O3a—Ba1—O5164.62 (7)O5a—C7a—O4ai122.0 (3)
O3a—Ba1—O4141.17 (6)O5a—C7a—C8a121.1 (4)
O3a—Ba1—O5a105.30 (7)O4ai—C7a—C8a116.9 (3)
O3a—Ba1—O4ai61.61 (7)C7a—C8a—C9b118.3 (4)
O3a—Ba1—O6106.68 (7)C7a—C8a—C9c123.9 (13)
O3a—Ba1—O7129.91 (6)C9b—C8a—C9c116.6 (13)
O5—Ba1—O444.06 (7)O6—C10—O7123.7 (3)
O5—Ba1—O5a63.93 (7)O6—C10—C11117.4 (3)
O5—Ba1—O4ai106.75 (7)O7—C10—C11118.9 (3)
O5—Ba1—O683.84 (7)C10—C11—C12115.7 (3)
O5—Ba1—O754.50 (6)H1c2—C2—H2c2101.16
O4—Ba1—O5a106.84 (7)H1c3—C3—H2c3109.47
O4—Ba1—O4ai144.99 (7)H1c3—C3—H3c3109.47
O4—Ba1—O697.87 (7)H2c3—C3—H3c3109.47
O4—Ba1—O786.90 (6)H1c5—C5—H2c5102.34
O5a—Ba1—O4ai43.70 (7)H1c6—C6—H2c6109.47
O5a—Ba1—O683.92 (7)H1c6—C6—H3c6109.47
O5a—Ba1—O755.13 (6)H2c6—C6—H3c6109.47
O4ai—Ba1—O696.72 (7)H1c5a—C5a—H2c5a103.18
O4ai—Ba1—O786.76 (6)H1c6a—C6a—H2c6a109.47
O6—Ba1—O735.57 (5)H1c6a—C6a—H3c6a109.47
O2ii—Ca1—O2aii79.85 (9)H2c6a—C6a—H3c6a109.47
O2ii—Ca1—O5176.49 (9)H1c8—C8—H2c888.02
O2ii—Ca1—O5a98.14 (9)H1c8d—C8—H2c8d91.99
O2ii—Ca1—O6115.95 (7)H1c9—C9—H2c9109.47
O2ii—Ca1—O6ii82.29 (9)H1c9—C9—H3c9109.47
O2ii—Ca1—O796.35 (9)H2c9—C9—H3c9109.47
O2aii—Ca1—O598.79 (9)H1c9a—C9a—H2c9a109.47
O2aii—Ca1—O5a175.48 (9)H1c9a—C9a—H3c9a109.47
O2aii—Ca1—O6116.18 (7)H2c9a—C9a—H3c9a109.47
O2aii—Ca1—O6ii81.79 (9)H1c8a—C8a—H2c8a98.96
O2aii—Ca1—O796.02 (9)H1c9b—C9b—H2c9b109.47
O5—Ca1—O5a82.98 (9)H1c9b—C9b—H3c9b109.47
O5—Ca1—O667.56 (8)H2c9b—C9b—H3c9b109.47
O5—Ca1—O6ii94.32 (9)H1c9c—C9c—H2c9c109.47
O5—Ca1—O787.00 (9)H1c9c—C9c—H3c9c109.47
O5a—Ca1—O668.34 (8)H2c9c—C9c—H3c9c109.47
O5a—Ca1—O6ii93.94 (9)H1c11—C11—H2c11102.48
O5a—Ca1—O788.21 (9)H1c12—C12—H2c12109.47
O6—Ca1—O6ii155.44 (6)H1c12—C12—H3c12109.47
O6—Ca1—O726.88 (6)H2c12—C12—H3c12109.47
O6ii—Ca1—O7177.59 (8)
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1/2, y+1/2, z+1; (iii) x+1, y+1/2, z+1/2; (iv) x+1/2, y+1/2, z+1.
Important references regarding the phase transitions in the title structure of barium dicalcium hexakis(propanoate) top
T1 (K) [phase transition (I)(II)]T2 (K) [phase transition (II)(III)]MethodReferenceComment
~266DTA[1]
268.48/264.05 – coolingCalorimetry[2]Two-step phase transition, measured heat capacity
269.92/266.85 – heatingCalorimetryTwo-step phase transition, measured heat capacity
~268.5 – cooling ~270.0 – heatingDilatometryTwo-step phase transition, measured heat capacity ΔV (I-II) [cm3]/mol = -9.0 (read from Fig. 8 of [2])
272204DTA[3]λ-type phase transition at 204 K
~267.15~203.15Dielectric measurements at different pressures[4]Pressure induced phases (IV)–(VII); no double hump in the phase transition at about 267 K in difference to [1] and [2]
264.65 (probably cooling) Hysteresis 2.5 K204 (cooling and heating)References to [2] and [3] Dilatometry Ultrasound velocity measurements[5]Δl/l \approx 1.2% in [100] of the cubic phase for the phase transition (I) (II), a kink observed in a thermal expansion plot in [110] which may be related to the two-step phase transition reported by [2] and [8]. For [110] (cubic phase direction) an anomaly corresponding to the second order phase transition at 204 K is observed.
267203Dielectric measurements[6]Suggestion that the ferrolectric high-pressure phases (IV) and (V) correspond to the respective phases (II) and (III) in lead dicalcium hexakis(propanoate) or in dicalcium strontium hexakis(propanoate)
Not givenNot givenDielectric measurements at high pressure[7]Suggestion that the ferrolectric high-pressure phase (VI) corresponds to the respective phase (III) in lead dicalcium hexakis(propanoate) or in strontium dicalcium hexakis(propanoate)
~267~204[8]Drastic first order transition (I)–(II), the crystals crack
267198[9]Suggestion that the phase (II) is assumed to be orthorhombic
267.15 at 0.015 TEPR of Mn2+
265.15 at 0.017 T
267 (cooling) (1st order)207 (cooling) (2nd order)EPR of Mn2+[10]Mn2+ substitute Ca2+; the authors suggest that low-temperature phases (II) and (III) are tetragonal.
266.9204Dielectric measurements[11]Deuterated phases
275204.5
266.9 [reference to 2]204 [reference to 4]Dielectric measurements[12]Phase II (266.9–204 K) is possibly orthorhombic. Deuterated phase transition takes place at ~ 280 K.
Refewrences: [1] Seki et al. (1951); [2] Seki et al. (1955); [3] Nakamura et al. (1968); [4] Gesi & Ozawa (1975a); [5] Kameyama et al. (1975); [6] Sawada et al. (1979); [7] Ishibashi et al. (1979); [8] Stadnicka & Glazer (1980); [9] Bhat et al. (1981); [10] Misra & Jerzak (1989); [11] Gesi (1992); [12] Gesi (1993).
The bond valence sums of the substituting cations in selected structure determinations of Ca2Ba(propanoate)6, Ca2Sr(propanoate)6 and Ca2Pb(propanoate)6 top
CompoundPhaseReferenceBond valence sum of Ca1Bond valence sum of Ca2Bond valence sum of Me2+
Ca2Ba(propanoate)6(I) FdThis work2.61-1.79
(II) Pnma (240 K)This work2.443 (8)2.527 (8)1.965 (5)
(III) P212121 (130 K)This work2.431 (7)2.423 (7)2.044 (4)
Ca2Sr(propanoate)6(I) P43212 (room temperature)Glazer et al. (1981)2.37-1.74
Ca2Sr(propanoate)6(II) P43 (243.15 K)Stadnicka et al. (1982)2.392.281.73
Ca2Pb(propanoate)6(I) P43212 (343.15 K)Kasatani (1990)2.42-1.59
Ca2Pb(propanoate)6(II) P43 (190 K)Kasatani (1990)2.462.571.72
Short nonbonding C—C distances up to 3.82 Å top
Phase (II)Phase (III)
Interaction/symmetry codeDistance (Å)Interaction/symmetry codeDistance (Å)
C2—C2 (x, -y+1/2, z)0.756 (13)
C2—C3 (x, -y+1/2, z)1.013 (16)
C3—C3 (x, -y+1/2, z)1.463 (19)
C9a—C9a (x, -y+3/2, z)2.80 (3)C9—C9a (x, y, z)2.284 (15)
C9a—C9c (x, y+1, z)2.471 (17)
C9b—C9c (x, y, z)2.44 (2)
C3—C9 (-x+1/2, y-1/2, z-1/2)3.11 (3)C3—C9 (-x+1/2, -y+1, z-1/2)3.634 (15)
C8—C9c (x, y+1, z)3.778 (16)
C9—C11 (x-1/2, -y+1/2, -z+1)3.814 (14)
 

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