Structure of Ammonium Hydrogen Succinate at 80 and 20 K
Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu; Acta Crystallographica Section B 54 (1998) 889–894; doi:10.1107/S0108768198005448

data_2003036
_publ_section_title
;
 Structure of Ammonium Hydrogen Succinate at 80 and 20 K
;
_journal_coeditor_code           OA0011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              889
_journal_page_last               894
_journal_paper_doi               10.1107/S0108768198005448
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'N H4 1+, C4 H5 O4 1-'
_chemical_formula_moiety         'N H4 1+, C4 H5 O4 1-'
_chemical_formula_sum            'C4 H9 N O4'
_chemical_formula_weight         135.12
_chemical_name_systematic        ' Ammonium Hydrogen Succinate'
_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_type_scat_source           IntTabIV
_cell_angle_alpha                91.840(10)
_cell_angle_beta                 92.730(10)
_cell_angle_gamma                101.200(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4600(10)
_cell_length_b                   8.805(2)
_cell_length_c                   4.6768(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     300.74(9)
_diffrn_measurement_device       'Huber off-center'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3814
_diffrn_reflns_theta_max         39.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.488E-4
_refine_ls_extinction_method     'I~corr~ = I~o~(1+gI~c~)'
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2819
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                2819
_reflns_number_total             3497
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            oa0011.cif
_cod_data_source_block           20K
_cod_original_cell_volume        300.73(8)
_cod_original_formula_sum        'C4 H9 N1 O4'
_cod_database_code               2003036