Table 1 Details of crystal structure refinements for Fe₂[C₄O₁₀] (S.G.: \({{{\rm{Fd}}}}\bar{3}{{{\rm{m}}}}\); Z = 8; Fe1 16 d (0, 0, 0.5), C1 32e (x, x, z), O1 32e (x, x, z), O2 48 f (x, 3/8, 3/8)) at high pressures

a, Å

9.3392(13)

9.4330(10)

9.4862(9)

9.5696(7)

9.7291(16)

9.778(3)

V, ų

830.4(3)

839.4(3)

853.6(2)

876.36(19)

920.9(5)

934.9(7)

ρ_calc, g/cm³

5.115

5.060

4.976

4.847

4.612

4.543

μ, mm⁻¹

1.194

1.517

1.492

1.453

1.383

1.362

2Θ_min for data collection (°)

3.948

4.314

4.290

4.252

6.832

4.162

2Θ_max for data collection (°)

39.086

42.318

41.990

40.404

36.756

31.140

Reflections collected

485

373

346

357

152

177

Independent reflections

126

103

94

105

68

63

Independent reflections [I > 2σ(I)]

111

98

86

97

53

45

Refined parameters

13

13

13

13

9

9

R_int

0.0261

0.0274

0.0357

0.0227

0.0472

0.0693

R(σ)

0.0260

0.0157

0.0194

0.0127

0.0500

0.0675

R₁ [I > 2σ(I)]

0.0333

0.0331

0.0304

0.0406

0.0724

0.0722

wR₂ [I > 2σ(I)]

0.0908

0.0794

0.0789

0.1203

0.1815

0.1695

R₁

0.0379

0.0349

0.0323

0.0422

0.0883

0.0996

wR₂

0.0917

0.0797

0.0795

0.1211

0.1899

0.1819

S (F²)

1.161

1.141

1.124

1.239

1.192

1.186

Δρ_max (e/ų)

0.65

0.75

0.60

0.95

0.72

1.11

Δρ_min (e/ų)

−0.68

−0.74

−0.67

−0.67

−0.68

−0.87

x, z (C1)

0.0401(3), 0.2099(3)

0.0404(2), 0.2096(2)

0.0407(2), 0.2093(2)

0.0410(4), 0.2090(4)

0.0421(12), 0.2079(12)

0.0417(14), 0.2083(14)

x, z (O1)

0.0378(2), 0.7122(2)

0.0376(2), 0.7124(2)

0.0372(2), 0.7128(2)

0.0367(3), 0.7133(3)

0.0344(9), 0.7156(9)

0.0349(9), 0.7151(9)

x (O2)

0.0435(3)

0.0433(2)

0.0428(2)

0.0416(3)

0.0385(9)

0.0376(11)

U_eq (Fe1)

0.0098(3)

0.0148(3)

0.0105(3)

0.0177(5)

0.0262(15)

0.0299(17)

U_eq/iso (C1)

0.0079(5)

0.0146(7)

0.0092(7)

0.0175(11)

0.027(4)

0.034(6)

U_eq/iso (O1)

0.0086(6)

0.0139(6)

0.0106(6)

0.0176(9)

0.028(3)

0.024(4)

U_eq/iso (O2)

0.0081(5)

0.0127(5)

0.0090(5)

0.0161(8)

0.025(2)

0.021(3)

d (Fe1…O1), Å

2.0567(12)

2.0656(11)

2.0790(11)

2.1005(17)

2.150(6)

2.158(6)

d (Fe1…O2), Å

2.555(3)

2.566(3)

2.5862(15)

2.615(3)

2.666(8)

2.710(8)

d (C1…O1), Å

1.269(6)

1.273(5)

1.281(5)

1.288(7)

1.29(3)

1.30(3)

d (C1…O2), Å

1.3750(18)

1.3778(17)

1.3810(16)

1.385(3)

1.384(8)

1.389(9)

Data collection

ESRF, ID27, EIGER2 X CdTe 9 M detector, λ ~ 0.37 Å

CCDC number

2393312

2393315

2393316

2393313

2393314

2393311