Bis(triethylammonium) 4,4'-diamino-<i>trans</i>-stilbene-2,2'-disulfonate
Dufresne, Stéphane; Gaultois, Michael; Skene, W. G.; Acta Crystallographica Section E 63 (2007) o3926–o3926; doi:10.1107/S1600536807041360

data_2215431
_publ_section_title
;
 Bis(triethylammonium)
 4,4'-diamino-<i>trans</i>-stilbene-2,2'-disulfonate
;
_journal_coeditor_code           CV2287
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3926
_journal_page_last               o3926
_journal_paper_doi               10.1107/S1600536807041360
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C6 H16 N + , C14 H12 N2 O6 S2 2-'
_chemical_formula_moiety         '2C6 H16 N + , C14 H12 N2 O6 S2 2-'
_chemical_formula_sum            'C26 H44 N4 O6 S2'
_chemical_formula_weight         572.79
_chemical_name_systematic
;
Bis(triethylammonium) 4,4'-diamino-trans-stilbene-2,2'-disulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.330(2)
_cell_angle_beta                 103.243(2)
_cell_angle_gamma                106.142(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5117(4)
_cell_length_b                   8.5273(4)
_cell_length_c                   12.0711(5)
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      3.96
_cell_volume                     777.60(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Bruker, 1997) and ORTEP-3 (Farrugia, 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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8255
_diffrn_reflns_theta_full        72.01
_diffrn_reflns_theta_max         72.01
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        -0.42
_diffrn_standards_number         72
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.398
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0516
_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^)+(0.1P)^2^+0.2755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2772
_reflns_number_total             2930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2287.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215431
_cod_database_fobs_code          2215431