Ethylammonium hydrogen oxalate–oxalic acid (2/1)
Toure, Assane; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène; IUCrData 4 (2019) x190635–; doi:10.1107/S2414314619006357

data_1551061
_publ_section_title
;
 Ethylammonium hydrogen oxalate--oxalic acid (2/1)
;
_journal_coeditor_code           BV4024
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190635
_journal_paper_doi               10.1107/S2414314619006357
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C2 H8 N +, C2 H O4 -, 0.5C2 H2 O4'
_chemical_formula_moiety         '2(C2 H8 N +), 2(C2 H O4 -), C2 H2 O4'
_chemical_formula_sum            'C10 H20 N2 O12'
_chemical_formula_weight         360.28
_chemical_name_systematic
;
Ethylammonium hydrogen oxalate--oxalic acid (2/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.509(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1667(8)
_cell_length_b                   6.6243(3)
_cell_length_c                   11.3247(4)
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      3.223
_cell_volume                     1587.34(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14201
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0383P)^2^+1.1891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1624
_reflns_number_total             1829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4024sup1.cif
_cod_data_source_block           I
_cod_database_code               1551061
_cod_database_fobs_code          1551061
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              20106
_shelx_res_checksum              94873