A new polymorph of bis(2-aminopyridinium) fumarate–fumaric acid (1/1) from powder X-ray diffraction
Dong, Shuichao; Tao, Yaqiu; Shen, Xiaodong; Pan, Zhigang; Acta Crystallographica Section C 69 (2013) 896–900; doi:10.1107/S0108270113017423

data_2019074
_publ_section_title
;
 A new polymorph of bis(2-aminopyridinium) fumarate--fumaric acid (1/1)
 from powder X-ray diffraction
;
_journal_coeditor_code           CU3028
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              896
_journal_page_last               900
_journal_paper_doi               10.1107/S0108270113017423
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C5 H7 N2 + , C4 H2 O4 2- , C4 H4 O4'
_chemical_formula_moiety         '2(C5 H7 N2 +), C4 H2 O4 2-, C4 H4 O4'
_chemical_formula_sum            'C18 H20 N4 O8'
_chemical_formula_weight         420.38
_chemical_melting_point          463
_chemical_name_systematic
;
Bis(2-aminopyridinium) fumarate--fumaric acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                94.2974(15)
_cell_angle_beta                 91.7433(14)
_cell_angle_gamma                91.7169(14)
_cell_formula_units_Z            1
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_cell_length_b                   9.6064(3)
_cell_length_c                   13.3605(4)
_cell_measurement_temperature    298
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_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), DIAMOND (Brandenburg, 1999) and
Mercury
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
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'Reflex implemented in Materials Studio (Accelrys, 2011)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku SmartLab'
_diffrn_radiation_monochromator  'Ge 220'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54056
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_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             220
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
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_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2013-03-23T00:24:11
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
fixed background by interpolation
;
_pd_proc_ls_peak_cutoff          0.00100
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_pd_proc_ls_prof_wR_expected     0.0316
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.05
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_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cu3028.cif
_cod_data_source_block           3
_cod_original_cell_volume        488.02(3)
_cod_database_code               2019074