Disodium 5,5'-diamino-2,2'-ethylenedibenzenesulfonate tetrahydrate
Dufresne, Stéphane; Gaultois, Michael; Skene, W. G.; Acta Crystallographica Section E 63 (2007) m2714–m2714; doi:10.1107/S1600536807049410

data_2215751
_publ_section_title
;
 Disodium 5,5'-diamino-2,2'-ethylenedibenzenesulfonate tetrahydrate
;
_journal_coeditor_code           AV3102
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2714
_journal_page_last               m2714
_journal_paper_doi               10.1107/S1600536807049410
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2Na +, C14 H12 N2 O6 S2 2-, 4H2 O'
_chemical_formula_moiety         '2(Na +), C14 H12 N2 O6 S2 2-, 4(H2 O)'
_chemical_formula_sum            'C14 H20 N2 Na2 O10 S2'
_chemical_formula_weight         486.43
_chemical_name_systematic
;
Disodium 5,5'-diamino-2,2'-ethylenedibenzenesulfonate tetrahydrate
;
_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                 99.860(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1415(6)
_cell_length_b                   18.6885(15)
_cell_length_c                   6.3230(5)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      4.73
_cell_volume                     947.85(13)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Marris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4637
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  1080
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1547P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                1617
_reflns_number_total             1778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215751
_cod_database_fobs_code          2215751