Crystal structure of bis-(3-carb-oxy-1-methyl-pyrid-inium) octa-bromide.
Sirenko, Valerii Y.; Naumova, Dina D.; Golenya, Irina A.; Shova, Sergiu; Gural'skiy, Il'ya A.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 977–981; doi:10.1107/S2056989023008460

data_2022868
_publ_section_title
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 Crystal structure of bis-(3-carb-oxy-1-methyl-pyrid-inium) octa-bromide.
;
_journal_coeditor_code           WM5697
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              977
_journal_page_last               981
_journal_paper_doi               10.1107/S2056989023008460
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '2C7 H8 N O2 +, Br8 2-'
_chemical_formula_moiety         '2(C7 H8 N O2 +), Br8 2-'
_chemical_formula_sum            'C14 H16 Br8 N2 O4'
_chemical_formula_weight         915.522
_chemical_name_systematic
;
Bis(3-carboxy-1-methylpyridinium) octabromide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method
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Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
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_cell_length_c                   14.5145(6)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.7360
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_cell_volume                     634.23(8)
_computing_cell_refinement
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CrysAlisPro (Rigaku OD, 2021)
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CrysAlisPro (Rigaku OD, 2021)
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CrysAlisPro (Rigaku OD, 2021)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
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<i>SHELXT</i> (Sheldrick, 2015)
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_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.8636
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9457
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.83
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(CrysAlisPro; Rigaku OD, 2021)
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_exptl_crystal_colour            'light red'
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.3755
_refine_diff_density_min         -1.3169
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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
_refine_ls_goodness_of_fit_ref   1.0231
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_refine_ls_R_factor_all          0.0975
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_refine_ls_shift/su_max          -0.0014
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0748
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_reflns_number_total             3008
_reflns_threshold_expression     I>=2u(I)
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_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022868.cif.'
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