Validation of experimental charge-density refinement strategies: when do we overfit?
Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine; IUCrJ 4 (2017) –; doi:10.1107/S2052252517005103

data_1546115
_publ_section_title
;
 Validation of experimental charge-density refinement strategies: when do
 we overfit?
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252517005103
_journal_volume                  4
_journal_year                    2017
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_space_group_name_H-M_alt        'P b c a'
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_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_limit_l_min       -46
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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