#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003036
_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     7.4600(10)
_cell_length_b     8.805(2)
_cell_length_c     4.6768(5)
_cell_angle_alpha     91.840(10)
_cell_angle_beta     92.730(10)
_cell_angle_gamma     101.200(10)
_cell_volume     300.73(8)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     11.5
_cell_measurement_temperature     20
_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     1.492
_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     3814
_diffrn_reflns_av_R_equivalents     0.020
_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     2819
_reflns_threshold_expression     I>3.0\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_gt     0.034
_refine_ls_wR_factor_ref     0.034
_refine_ls_goodness_of_fit_ref     1.79
_refine_ls_number_reflns     2819
_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     0.032
_refine_diff_density_max     0.42
_refine_diff_density_min     -0.28
_refine_ls_extinction_method     'I~corr~ = I~o~(1+gI~c~)'
_refine_ls_extinction_coef     0.488E-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 0.30253(8) 0.03031(7) 0.25050(10)
                                       0.0129(3) Uani 1.0 O
    O2 0.03270(8) 0.10164(7) 0.19920(10)
                                       0.0093(3) Uani 1.0 O
    O3 0.41362(8) 0.41599(7) 0.17230(10)
                                       0.0093(3) Uani 1.0 O
    O4 0.27367(8) 0.61416(7) 0.25720(10)
                                       0.0096(3) Uani 1.0 O
    N1 0.32920(10)
                 0.80970(10)
                           -0.2224(2) 0.0134(3) Uani 1.0 N
    C1 0.19400(10)
                 0.11230(10)
                           0.3232(2) 0.0099(3) Uani 1.0 C
    C2 0.23970(10)
                 0.22960(10)
                           0.5716(2) 0.0074(3) Uani 1.0 C
    C3 0.18610(10)
                 0.38464(9) 0.5162(2) 0.0070(3) Uani 1.0 C
    C4 0.29810(10)
                 0.48080(10)
                           0.3014(2) 0.0079(3) Uani 1.0 C
    H1 0.023(4) 0.032(3) 0.063(6) 0.022(7) Uiso 0.5 H
    H2 0.373(2) 0.2420(10)
                         0.623(2) 0.016(3) Uiso 1.0 H
    H3 0.1690(10)
                0.1850(10)
                         0.729(2) 0.010(3) Uiso 1.0 H
    H4 0.054(2) 0.3710(10)
                         0.455(2) 0.019(3) Uiso 1.0 H
    H5 0.1930(10)
                0.4510(10)
                         0.698(2) 0.012(3) Uiso 1.0 H
    H6 0.478(4) 0.471(3) 0.054(6) 0.027(8) Uiso 0.5 H
    H7 0.298(2) 0.754(2) -0.385(4) 0.059(5) Uiso 1.0 H
    H8 0.245(2) 0.870(2) -0.181(3) 0.046(4) Uiso 1.0 H
    H9 0.448(2) 0.872(2) -0.240(3) 0.046(4) Uiso 1.0 H
    H10 0.328(2) 0.737(2) -0.069(3) 0.034(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 0.0102(3) 0.0106(3) 0.0163(3) -0.0017(2) 0.0058(2) -0.0068(2) O
    O2 0.0114(3) 0.0076(3) 0.0075(3) -0.0008(2) 0.0011(2) -0.0025(2) O
    O3 0.0074(2) 0.0130(3) 0.0072(3) 0.0008(2) 0.0024(2) 0.0029(2) O
    O4 0.0110(3) 0.0086(3) 0.0082(3) -0.0005(2) -0.0009(2) 0.0025(2) O
    N1 0.0149(4) 0.0093(3) 0.0186(4) 0.0063(3) 0.0098(3) 0.0047(3) N
    C1 0.0138(4) 0.0057(3) 0.0082(3) -0.0040(3) 0.0059(3) -0.0013(2) C
    C2 0.0095(3) 0.0056(3) 0.0060(3) -0.0009(2) 0.0016(2) -0.0011(2) C
    C3 0.0075(3) 0.0062(3) 0.0062(3) -0.0007(2) 0.0014(2) -0.0002(2) C
    C4 0.0061(3) 0.0105(3) 0.0051(3) -0.0026(2) -0.0021(2) 0.0007(2) C