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_2021290
_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          'C22 H31 N4 O2, 2I3 -, I -'
_chemical_formula_moiety         'C22 H31 N4 O2, 2(I3 -), I -'
_chemical_formula_sum            'C22 H31 I7 N4 O2'
_chemical_formula_weight         1271.81
_chemical_name_common
;
Hydrogen dicytisinium bis(triodide) iodide
;
_chemical_name_systematic
;
Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium)
bis(triodide) iodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8686(2)
_cell_length_b                   19.4183(5)
_cell_length_c                   21.8550(6)
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.3970
_cell_measurement_theta_min      3.0170
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
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;
CrysAlis PRO (Rigaku OD, 2015)
;
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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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SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.729
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1649 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+3.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4860
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
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