Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts
Mulrooney, David Z. T.; Madden, Eimear C.; Lonergan, Rhona F.; Slyusarchuk, Valentyna D.; Müller-Bunz, Helge; Keene, Tony D.; Acta Crystallographica Section E 74 (2018) 1804–1807; doi:10.1107/S2056989018015827

data_2242744
_publ_section_title
;
 Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium
 hydrogen oxalate salts
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1804
_journal_page_last               1807
_journal_paper_doi               10.1107/S2056989018015827
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H14 N +, C2 H O4 -'
_chemical_formula_moiety         'C9 H14 N +, C2 H O4 -'
_chemical_formula_sum            'C11 H15 N O4'
_chemical_formula_weight         225.24
_chemical_name_common            '4-t-butylpyridinium hydrogen oxalate'
_chemical_name_systematic
;
4-<i>tert</i>-Butylpyridinium hydrogen oxalate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_computing_cell_refinement
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CrysAlis PRO (Rigaku OD, 2017)
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CrysAlis PRO (Rigaku OD, 2017)
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CrysAlis PRO (Rigaku OD, 2017)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0014(2)
_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_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0436P)^2^+0.6305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4309
_reflns_number_total             4749
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2242744
_shelx_hkl_checksum              42939
_shelx_res_checksum              94961
_cod_database_fobs_code 2242744