Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
Hoser, Anna A.; Madsen, Anders Ø.; Acta Crystallographica Section A 73 (2017) 102–114; doi:10.1107/S2053273316018994

data_2311088
_publ_section_title
;
 Dynamic quantum crystallography: lattice-dynamical models refined against
 diffraction data. II. Applications to <small>L</small>-alanine,
 naphthalene and xylitol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              102
_journal_page_last               114
_journal_paper_doi               10.1107/S2053273316018994
_journal_volume                  73
_journal_year                    2017
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            naph_100K_15_TZP.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2311087--2311090.cif.

2019-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        342.438(13)
_cod_original_formula_sum        'C5 H4'
_cod_original_formula_units_Z    4
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_cod_database_code               2311088