Triethylammonium hydrogen fumarate
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e139–e139; doi:10.1107/S0108270100003267

data_2010851
_publ_section_title
;
 Triethylammonium hydrogen fumarate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e139
_journal_page_last               e139
_journal_paper_doi               10.1107/S0108270100003267
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C6 H16 N1 1+, C4 H3 O4 1-'
_chemical_formula_moiety         'C6 H16 N1 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C10 H19 N O4'
_chemical_formula_weight         217.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.03(3)
_cell_angle_beta                 90.11(2)
_cell_angle_gamma                113.990(10)
_cell_formula_units_Z            4
_cell_length_a                   13.409(3)
_cell_length_b                   13.656(3)
_cell_length_c                   7.432(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     1237.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5071
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .4
_refine_diff_density_max         .21
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       .026(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4850
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0510P)^2^+0.1858P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                3040
_reflns_number_total             4850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0235.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H19 N1 O4'
_cod_database_code               2010851