Statistic | XDH | XO | XDH | |
---|---|---|---|---|

Fe-edge | Fe-peak | |||

d-Spacing,
Å | 25–2.1 | 25–2.5 | 25–4.0 | 25–4.0 |

Wavelength | 0.9790 | 1.0000 | 1.7419 | 1.7338 |

No. of
unique reflections^{*}
(free) | 154,198 (7,710) | 51,300 (4,651) | 25,562 | 26,217 |

Completeness, % | 87.3 | 97.9 | 97.4 | 99.7 |

I/σ(I) | 12.0 | 16.5 | 13.8 | 21.3 |

R_{cryst}^{*}
(R_{free})^{†} | 19.8 (23.8) | 21.2 (27.5) | ||

Deviations in bond lengths, Å | 0.010 | 0.013 | ||

Deviations in bond angles, ° | 1.3 | 1.4 | ||

Average B-value,
Å^{2} | 18.8 | 37.1 | ||

No. of nonhydrogen atoms | 22,372 | 10,109 | ||

Waters | 2,049 | 597 |

↵*

*R*_{cryst}= Σ_{hkl}|*F*_{obs}−*F*_{calc}|/*F*_{obs}, where*F*_{obs}and*F*_{calc}are the observed and the calculated structure factors, respectively, and the summation is over the reflections used for model refinement.↵†

*R*_{free}as for*R*_{cryst}except summed only over the reflections not used for model refinement (5.0% for XDH and 9.1% for XO).