Sodium hydrogen <i>trans</i>-glutaconate and ammonium hydrogen <i>trans</i>-glutaconate
Taka, Jun-ichiro; Kashino, Setsuo; Acta Crystallographica Section C 55 (1999) 1620–1623; doi:10.1107/S0108270199008458

data_2009047
_publ_section_title
;
 Sodium hydrogen <i>trans</i>-glutaconate and ammonium hydrogen
 <i>trans</i>-glutaconate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1620
_journal_page_last               1623
_journal_paper_doi               10.1107/S0108270199008458
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'NH4 +, C5 H5 O4 -'
_chemical_formula_moiety         'NH4 +, C5 H5 O4 -'
_chemical_formula_sum            'C5 H9 N O4'
_chemical_formula_weight         147.13
_chemical_name_systematic
' Ammonium hydrogen trans-1-propene-1,3-dicarboxylate'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.669(5)
_cell_length_b                   18.479(6)
_cell_length_c                   7.280(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9.5
_cell_volume                     1435.3(14)
_computing_cell_refinement       RASAII
_computing_data_collection       'RASAII (Rigaku Corporation, 1990)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_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  0.012
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1662
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.51
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     82
_refine_ls_number_reflns         888
_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
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_reflns_threshold_expression     I>1.0\s(I)
_cod_data_source_file            ob1012.cif
_cod_data_source_block           II
_cod_original_cell_volume        1435(2)
_cod_database_code               2009047