Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions
Loots, Leigh; Haynes, Delia A.; Roex, Tanya le; New Journal of Chemistry 38 (2014) 2778–; doi:10.1039/c4nj00281d

data_7054159
_publ_section_title
;
 Synthesis and solid-state supramolecular chemistry of a series of
 pyridinium-derived zwitterions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2778
_journal_paper_doi               10.1039/c4nj00281d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C6 H6 N O2, C4 H O4, H2 O'
_chemical_formula_sum            'C10 H9 N O7'
_chemical_formula_weight         255.18
_chemical_melting_point          410
_chemical_name_common            \5a
_chemical_name_systematic
;
4-carboxypyridinium, carboxy-propynoate hydrate
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
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_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       \w
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_diffrn_reflns_theta_min         2.090
_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0818P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7054154--7054163.cif.'
_cod_database_code               7054159
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