Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate
Xie, De-Ming; Chen, Chun-Xiao; Chen, Hai-Xiang; Wang, Hai-Bin; Acta Crystallographica Section E 66 (2010) o2074–; doi:10.1107/S1600536810027868

data_2227084
_publ_section_title
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 Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate
;
_journal_coeditor_code           SU2169
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2074
_journal_paper_doi               10.1107/S1600536810027868
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C4 H12 N O +, C8 H4 O4 2-'
_chemical_formula_moiety         '2(C4 H12 N O +), C8 H4 O4 2-'
_chemical_formula_sum            'C16 H28 N2 O6'
_chemical_formula_weight         344.40
_chemical_name_systematic
;
Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.380(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.507(2)
_cell_length_b                   11.478(4)
_cell_length_c                   12.649(5)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.14
_cell_volume                     936.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4737
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372.0
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.269
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.9891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                1460
_reflns_number_total             1653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2169.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-28
Fixed wrong formula (assymetric unit content was used)
                 miguel
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H14 N O3'
_cod_database_code               2227084
_cod_database_fobs_code          2227084