Halobismuth(III) salts with substituted aminopyridinium cations
Senior, Levi; Linden, Anthony; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006130

data_2022115
_publ_section_title
;
 Halobismuth(III) salts with substituted aminopyridinium cations
;
_journal_coeditor_code           FP3085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006130
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C6 H9 N2)4 [Bi2 Br10]'
_chemical_formula_moiety         '4(C6 H9 N2 1+), Bi2 Br10 4-'
_chemical_formula_sum            'C24 H36 Bi2 Br10 N8'
_chemical_formula_weight         1653.67
_chemical_name_systematic
;
Tetrakis(2-amino-3-methylpyridinium)
di-\m-bromido-bis[tetrabromidobismuth(III)]
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2018)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2020)
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_computing_publication_material
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SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2015,
2020)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT2018 (Sheldrick, 2015a)
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_diffrn_ambient_temperature      160(2)
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_diffrn_measurement_device       'four-circle \k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova dual radiation'
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_diffrn_reflns_limit_l_min       -17
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             752
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_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.772
_refine_ls_extinction_coef       0.00191(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_restrained_S_all      1.059
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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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                4575
_reflns_number_total             5122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3085sup1.cif
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_cod_database_code               2022115
_shelx_estimated_absorpt_t_min   0.169
_shelx_estimated_absorpt_t_max   0.359
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_cod_database_fobs_code 2022115