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_2009046
_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          'Na +, C5 H5 O4 -'
_chemical_formula_moiety         'Na +, C5 H5 O4 -'
_chemical_formula_sum            'C5 H5 Na O4'
_chemical_formula_weight         152.082
_chemical_name_systematic
' Sodium hydrogen trans-1-propene-1,3-dicarboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 111.66(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.290(4)
_cell_length_b                   18.214(6)
_cell_length_c                   6.781(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9.5
_cell_volume                     607.2(6)
_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  0.041
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1543
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     111
_refine_ls_number_reflns         993
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.014
_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         0.060
_reflns_number_gt                993
_reflns_number_total             1402
_reflns_threshold_expression     I>1.0\s(I)
_cod_data_source_file            ob1012.cif
_cod_data_source_block           I
_cod_original_cell_volume        607.20(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009046