Crystal structure of dimethylammonium hydrogen oxalate hemi(oxalic acid)
Diallo, Waly; Gueye, Ndongo; Crochet, Aurélien; Plasseraud, Laurent; Cattey, Hélène; Acta Crystallographica Section E 71 (2015) 473–475; doi:10.1107/S2056989015005964

data_2240629
_publ_section_title
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 Crystal structure of dimethylammonium hydrogen oxalate hemi(oxalic acid)
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_journal_coeditor_code           SU5097
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              473
_journal_page_last               475
_journal_paper_doi               10.1107/S2056989015005964
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C2 H8 N + , 2C2 H O4 - , C2 H2 O4'
_chemical_formula_moiety         '2(C2 H O4), C2 H2 O4, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H20 N2 O12'
_chemical_formula_weight         360.28
_chemical_name_systematic
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Dimethylammonium hydrogen oxalate hemi(oxalic acid)
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                75.467(2)
_cell_angle_beta                 88.120(2)
_cell_angle_gamma                69.487(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6519(3)
_cell_length_b                   7.5809(4)
_cell_length_c                   10.3100(6)
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.97
_cell_volume                     399.76(4)
_computing_cell_refinement
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SAINT (Bruker, 2014)
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_computing_data_collection
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APEX2 (Bruker, 2014)
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_computing_data_reduction
;
SAINT (Bruker, 2014)
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_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008
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_computing_publication_material
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10413
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2014)
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             190.1598
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0375P)^2^+0.1325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1655
_reflns_number_total             1840
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            su5097sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_moiety     'C2 H O4, 0.5(C2 H2 O4), C2 H8 N'
_cod_original_formula_iupac      'C2 H8 N + , C2 H O4 - , 0.5C2 H2 O4'
_cod_original_formula_sum        'C5 H10 N O6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     180.14
_cod_database_code               2240629
_cod_database_fobs_code          2240629
_shelx_hkl_checksum              33558
_shelx_res_checksum              65642