Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione
Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli; Acta Crystallographica Section B 73 (2017) 1172–1178; doi:10.1107/S2052520617015591

data_2108187
_publ_section_title
;
 Phase transition and proton ordering at 50K in
 3-(pyridin-4-yl)pentane-2,4-dione
;
_journal_coeditor_code           HW5050SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1172
_journal_page_last               1178
_journal_paper_doi               10.1107/S2052520617015591
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C10 H11 N O2'
_chemical_formula_sum            'C10 H11 N O2'
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_chemical_name_common            'compound 1alpha'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_diffrn_measurement_device_type  'closed Eulerian cradle HEiDi'
_diffrn_measurement_method       'rocking scan'
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_diffrn_reflns_theta_max         35.598
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             18
_exptl_crystal_size_max          4.4
_exptl_crystal_size_mid          4.3
_exptl_crystal_size_min          3.3
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     6
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_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                718
_reflns_number_total             1055
_reflns_threshold_expression     'I > 2\s(I)'
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