data_2003035
_publ_section_title
;
Structure of Ammonium Hydrogen Succinate at 80 and 20 K
;
loop_
    _publ_author_name
    'Kashino, Setsuo' .
    'Taka, Jun-ichiro' .
    'Yoshida, Tadanori' .
    'Kubozono, Yoshihiro' .
    'Ishida, Hiroyuki' .
    'Maeda, Hironobu' .
_chemical_name_systematic
; Ammonium Hydrogen Succinate
;
_chemical_formula_moiety     'N H4 1+, C4 H5 O4 1-'
_chemical_formula_sum     'C4 H9 N1 O4'
_chemical_formula_iupac     'N H4 1+, C4 H5 O4 1-'
_chemical_formula_weight     135.12
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     7.4560(10)
_cell_length_b     8.813(2)
_cell_length_c     4.6806(5)
_cell_angle_alpha     91.740(10)
_cell_angle_beta     92.850(10)
_cell_angle_gamma     101.110(10)
_cell_volume     301.10(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     11.5
_cell_measurement_temperature     80
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.30
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.490
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     144
_exptl_absorpt_coefficient_mu     0.134
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device     'Huber off-center'
_diffrn_measurement_method     \w/2\q
_diffrn_reflns_number     3815
_diffrn_reflns_av_R_equivalents     0.017
_diffrn_reflns_theta_max     39.1
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     3497
_reflns_number_gt     2720
_reflns_threshold_expression     I>3.0\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_gt     0.035
_refine_ls_wR_factor_ref     0.033
_refine_ls_goodness_of_fit_ref     1.77
_refine_ls_number_reflns     2720
_refine_ls_number_parameters     123
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/\s^2^(F)'
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     0.42
_refine_diff_density_min     -0.29
_refine_ls_extinction_method     'I~corr~ = I~o~(1+gI~c~)'
_refine_ls_extinction_coef     0.489E-4
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_type_symbol
    O1 0.30301(9) 0.03070(8) 0.24960(10)
                                       0.0158(3) Uani 1.0 O
    O2 0.03265(9) 0.10142(7) 0.19830(10)
                                       0.0118(3) Uani 1.0 O
    O3 0.41353(9) 0.41598(8) 0.17160(10)
                                       0.0122(3) Uani 1.0 O
    O4 0.27370(9) 0.61393(7) 0.25670(10)
                                       0.0124(3) Uani 1.0 O
    N1 0.32870(10)
                 0.80930(10)
                           -0.2234(2) 0.0157(4) Uani 1.0 N
    C1 0.19400(10)
                 0.11240(10)
                           0.3221(2) 0.0119(4) Uani 1.0 C
    C2 0.23960(10)
                 0.22940(10)
                           0.5699(2) 0.0100(3) Uani 1.0 C
    C3 0.18570(10)
                 0.38440(10)
                           0.5141(2) 0.0096(3) Uani 1.0 C
    C4 0.29790(10)
                 0.48050(10)
                           0.3004(2) 0.0100(3) Uani 1.0 C
    H1 0.019(4) 0.033(3) 0.065(5) 0.015(6) Uiso 0.5 H
    H2 0.372(2) 0.2410(10)
                         0.623(2) 0.018(3) Uiso 1.0 H
    H3 0.1690(10)
                0.1850(10)
                         0.730(2) 0.013(3) Uiso 1.0 H
    H4 0.051(2) 0.3690(10)
                         0.450(2) 0.022(3) Uiso 1.0 H
    H5 0.1920(10)
                0.4500(10)
                         0.695(2) 0.011(3) Uiso 1.0 H
    H6 0.475(5) 0.473(4) 0.054(7) 0.034(9) Uiso 0.5 H
    H7 0.297(2) 0.753(2) -0.387(3) 0.057(5) Uiso 1.0 H
    H8 0.247(2) 0.870(2) -0.186(3) 0.061(5) Uiso 1.0 H
    H9 0.451(2) 0.871(2) -0.235(3) 0.047(4) Uiso 1.0 H
    H10 0.330(2) 0.737(2) -0.069(3) 0.037(4) Uiso 1.0 H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    _atom_site_aniso_type_symbol
    O1 0.0128(3) 0.0130(3) 0.0206(3) -0.0004(2) 0.0051(3) -0.0062(3) O
    O2 0.0129(3) 0.0106(3) 0.0106(3) -0.0004(2) 0.0013(2) -0.0028(2) O
    O3 0.0114(3) 0.0146(3) 0.0107(3) 0.0020(2) 0.0042(2) 0.0037(2) O
    O4 0.0149(3) 0.0105(3) 0.0115(3) 0.0010(2) 0.0002(2) 0.0027(2) O
    N1 0.0171(4) 0.0117(3) 0.0210(4) 0.0072(3) 0.0096(3) 0.0050(3) N
    C1 0.0154(4) 0.0075(3) 0.0109(4) -0.0034(3) 0.0057(3) -0.0005(3) C
    C2 0.0125(4) 0.0081(3) 0.0085(3) -0.0007(3) 0.0026(3) -0.0005(3) C
    C3 0.0104(3) 0.0085(3) 0.0093(4) -0.0007(3) 0.0026(3) -0.0005(3) C
    C4 0.0087(3) 0.0121(4) 0.0073(3) -0.0020(3) -0.0018(3) 0.0002(3) C