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_2242745
_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          'C4 H10 N O +, C2 H O4 -'
_chemical_formula_moiety         'C4 H10 N O +, C2 H O4 -'
_chemical_formula_sum            'C6 H11 N O5'
_chemical_formula_weight         177.16
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
Morpholinium hydrogen oxalate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
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DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction
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DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
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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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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle quarter \c goniometer'
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_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_measurement_specimen_support 'glass fibre'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -15
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1997)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.128(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015bb)
;
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0476P)^2^+0.2356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1390
_reflns_number_total             1769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2130sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        773.73(8)
_cod_database_code               2242745
_cod_database_fobs_code          2242745
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              6501
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