Structure of ammonium hydrogen succinate above and below the phase transition around 170K
Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.; Acta Crystallographica Section B 52 (1996) 323–327; doi:10.1107/S0108768195012432

data_2101465
_publ_section_title
;
 Structure of ammonium hydrogen succinate above and below the phase
 transition around 170K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               327
_journal_paper_doi               10.1107/S0108768195012432
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H9 N O4'
_chemical_formula_weight         135.119
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;Cromer & Waber (1974) for non-H atoms and Stewart,
 Davidson & Simpson (1992) for H atoms
;
_cell_angle_alpha                91.29(6)
_cell_angle_beta                 93.23(6)
_cell_angle_gamma                100.24(4)
_cell_formula_units_Z            2
_cell_length_a                   7.483(4)
_cell_length_b                   8.881(4)
_cell_length_c                   4.731(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     308.7(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       prism
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_coef       'g = 1.13E-5'
_refine_ls_extinction_method     'I~corr~ = I~o~(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     123
_refine_ls_number_reflns         981
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          981
_reflns_observed_criterion       I~o~>3.0\s(I)
_cod_data_source_file            as0697.cif
_cod_data_source_block           as0697a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C4 H9 N1 O4'
_cod_database_code               2101465