41. Henn J, Meindl K (2015) Statistical tests against systematic errors in data sets based on the
equality of residual means and variances from control samples: theory and applications. Acta
Crystallogr Sect A Found Adv 71:203–211
42. Henn J, Meindl K (2014) About systematic errors in charge-density studies. Acta Crystallogr
Sect A Found Adv 70:248–256
43. Meindl K, Henn J (2008) Foundations of residual-density analysis. Acta Crystallogr Sect A
Found Crystallogr 64:404–418
44. Prince E (2004) Mathematical techniques in crystallography and materials science. Springer,
Berlin
45. Prince E, Nicholson WL (1985) In: Wilson AJC (ed) Structure & statistics in crystallography:
proceedings of the Symposium on Crystallographic Statistics, held in Hamburg, West Germany
in August, 1984 in the course of the Thirteenth International Congress of the International
Union of Crystallography, A. J. C. Adenine Press
46. Wilson CC, Morrison CA (2002) Structural and theoretical investigations of short hydrogen
bonds: neutron diffraction and plane-wave DFT calculations of urea-phosphoric acid. Chem
Phys Lett 362:85–89
47. Reilly AM et al (2016) Report on the sixth blind test of organic crystal structure prediction
methods. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater. https://doi.org/10.1107/
S2052520616007447
48. Deringer VL et al (2014) Ab initio ORTEP drawings: a case study of N-based molecular crystals
with different chemical nature. CrystEngComm 16:10907–10915
49. Van De Streek J, Neumann MA (2010) Validation of experimental molecular crystal structures
with dispersion-corrected density functional theory calculations. Acta Crystallogr Sect B Struct
Sci 66:544–558
50. Kyriacou A et al (2013) Combined X-ray and neutron diffraction Rietveld refinement in ironsubstituted nano-hydroxyapatite. J Mater Sci 48:3535–3545
51. Liu H et al (2017) Sensitivity and limitations of structures from X-ray and neutron-based
diffraction analyses of transition metal oxide lithium-battery electrodes. J Electrochem Soc
164:A1802–A1811
52. Il Kim Y, Jeon MK (2004) Combined structural refinement of Bi4Ti3O 12 using X-ray and
neutron powder diffraction data. Mater Lett 58:1889–1893
53. Petrícek V, Dušek M, Palatinus L (2014) Crystallographic computing system JANA2006:
general features. Zeitschrift fur Krist 229:345–352
54. Coelho AA (2018) TOPAS and TOPAS-academic: an optimization program integrating computer algebra and crystallographic objects written in C++: an. J Appl Crystallogr 51:210–218
55. Toby BH, Von Dreele RB (2013) GSAS-II: the genesis of a modern open-source all purpose
crystallography software package. J Appl Crystallogr 46:544–549
56. Grzechnik A, Meven M, Paulmann C, Friese K (2020) Combined X-ray and neutron singlecrystal diffraction in diamond anvil cells. J Appl Crystallogr 53:9–14
Recent Developments in the Refinement and Analysis of Crystal Structures
67
equality of residual means and variances from control samples: theory and applications. Acta
Crystallogr Sect A Found Adv 71:203–211
42. Henn J, Meindl K (2014) About systematic errors in charge-density studies. Acta Crystallogr
Sect A Found Adv 70:248–256
43. Meindl K, Henn J (2008) Foundations of residual-density analysis. Acta Crystallogr Sect A
Found Crystallogr 64:404–418
44. Prince E (2004) Mathematical techniques in crystallography and materials science. Springer,
Berlin
45. Prince E, Nicholson WL (1985) In: Wilson AJC (ed) Structure & statistics in crystallography:
proceedings of the Symposium on Crystallographic Statistics, held in Hamburg, West Germany
in August, 1984 in the course of the Thirteenth International Congress of the International
Union of Crystallography, A. J. C. Adenine Press
46. Wilson CC, Morrison CA (2002) Structural and theoretical investigations of short hydrogen
bonds: neutron diffraction and plane-wave DFT calculations of urea-phosphoric acid. Chem
Phys Lett 362:85–89
47. Reilly AM et al (2016) Report on the sixth blind test of organic crystal structure prediction
methods. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater. https://doi.org/10.1107/
S2052520616007447
48. Deringer VL et al (2014) Ab initio ORTEP drawings: a case study of N-based molecular crystals
with different chemical nature. CrystEngComm 16:10907–10915
49. Van De Streek J, Neumann MA (2010) Validation of experimental molecular crystal structures
with dispersion-corrected density functional theory calculations. Acta Crystallogr Sect B Struct
Sci 66:544–558
50. Kyriacou A et al (2013) Combined X-ray and neutron diffraction Rietveld refinement in ironsubstituted nano-hydroxyapatite. J Mater Sci 48:3535–3545
51. Liu H et al (2017) Sensitivity and limitations of structures from X-ray and neutron-based
diffraction analyses of transition metal oxide lithium-battery electrodes. J Electrochem Soc
164:A1802–A1811
52. Il Kim Y, Jeon MK (2004) Combined structural refinement of Bi4Ti3O 12 using X-ray and
neutron powder diffraction data. Mater Lett 58:1889–1893
53. Petrícek V, Dušek M, Palatinus L (2014) Crystallographic computing system JANA2006:
general features. Zeitschrift fur Krist 229:345–352
54. Coelho AA (2018) TOPAS and TOPAS-academic: an optimization program integrating computer algebra and crystallographic objects written in C++: an. J Appl Crystallogr 51:210–218
55. Toby BH, Von Dreele RB (2013) GSAS-II: the genesis of a modern open-source all purpose
crystallography software package. J Appl Crystallogr 46:544–549
56. Grzechnik A, Meven M, Paulmann C, Friese K (2020) Combined X-ray and neutron singlecrystal diffraction in diamond anvil cells. J Appl Crystallogr 53:9–14
Recent Developments in the Refinement and Analysis of Crystal Structures
67