Different cationic forms of (–)-cytisine in the crystal structures of its simple inorganic salts
Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618012585

data_2021281
_publ_section_title
;
 Different cationic forms of (--)-cytisine in the crystal structures of
 its simple inorganic salts
;
_journal_coeditor_code           YF3149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618012585
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C11 H15 N2 O +, I -'
_chemical_formula_moiety         'C11 H15 N2 O +, I -'
_chemical_formula_sum            'C11 H15 I N2 O'
_chemical_formula_weight         318.15
_chemical_name_common
;
Cytisinium iodide
;
_chemical_name_systematic
;
6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium iodide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
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_cell_measurement_temperature    295(2)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2008)
;
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SHELXL2014 (Sheldrick, 2015b)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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_diffrn_reflns_limit_l_min       -14
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 266 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.07(2)
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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^)+(0.0212P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                1402
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