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_2021283
_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 syn
_chemical_formula_iupac          '2C11 H15 N2 O +, I -, I3 -'
_chemical_formula_moiety         '2(C11 H15 N2 O +), I -, I3 -'
_chemical_formula_sum            'C22 H30 I4 N4 O2'
_chemical_formula_weight         890.10
_chemical_name_common
;
Cytisinium iodide triiodide
;
_chemical_name_systematic
;
Bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) iodide
triiodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_cell_angle_beta                 75.806(4)
_cell_angle_gamma                61.115(5)
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_cell_length_a                   7.5105(4)
_cell_length_b                   7.5353(4)
_cell_length_c                   13.8994(7)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.7340
_cell_measurement_theta_min      3.2130
_cell_volume                     665.96(7)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2014)
;
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(CrysAlis PRO; Agilent, 2014)
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_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2008)
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SHELXL2013 (Sheldrick, 2015b)
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SHELXL2013 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(10)
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_diffrn_reflns_limit_l_min       -15
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;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.800
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1081 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                3638
_reflns_number_total             4020
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