Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate
Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek; Acta Crystallographica Section B 73 (2017) 337–346; doi:10.1107/S2052520617001524

data_2108095
_publ_section_title
;
 Temperature-induced reversible structural phase transition and X-ray
 diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate
;
_journal_coeditor_code           WF5131
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              337
_journal_page_last               346
_journal_paper_doi               10.1107/S2052520617001524
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C5 H6 N3 O2, H O4 S'
_chemical_formula_sum            'C5 H7 N3 O6 S'
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;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
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;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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