Ethylenediammonium thiophene-2,5-dicarboxylate dihydrate, an acid–base complex with a three-dimensional hydrogen-bonding system
Wu, Si-Min; Li, Ming; Xiang, Jiang-Feng; Yuan, Liang-Jie; Sun, Ju-Tang; Acta Crystallographica Section E 62 (2006) o2951–o2952; doi:10.1107/S1600536806022343

data_2209716
_publ_section_title
;
 Ethylenediammonium thiophene-2,5-dicarboxylate dihydrate, an
 acid--base complex with a three-dimensional hydrogen-bonding system
;
_journal_coeditor_code           YA2013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2951
_journal_page_last               o2952
_journal_paper_doi               10.1107/S1600536806022343
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C2 H10 N2 2+, C6 H2 O4 S 2-, 2H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, C6 H2 O4 S 2-, 2H2 O'
_chemical_formula_sum            'C8 H16 N2 O6 S'
_chemical_formula_weight         268.29
_chemical_name_systematic
;
Ethylenediammonium thiophene-2,5-dicarboxylate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4660(10)
_cell_length_b                   11.8400(10)
_cell_length_c                   10.2335(8)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.7
_cell_volume                     1179.90(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1995) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3847
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.0088(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.5722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                1337
_reflns_number_total             1414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1179.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209716
_cod_database_fobs_code          2209716