2,2'-Iminodiethanaminium 2,2'-(disulfanyldiyl)dibenzoate dihydrate
Broker, Grant A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o718–; doi:10.1107/S1600536810007117

data_2225270
_publ_section_title
;
 2,2'-Iminodiethanaminium 2,2'-(disulfanyldiyl)dibenzoate dihydrate
;
_journal_coeditor_code           HB5342
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o718
_journal_paper_doi               10.1107/S1600536810007117
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H15 N3 +, C14 H8 O4 S2 -, 2H2 O'
_chemical_formula_moiety         'C4 H15 N3 +, C14 H8 O4 S2 -, 2(H2 O)'
_chemical_formula_sum            'C18 H27 N3 O6 S2'
_chemical_formula_weight         445.55
_chemical_name_systematic
;
2,2'-Iminodiethanaminium 2,2'-(disulfanyldiyl)dibenzoate dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                102.162(9)
_cell_angle_beta                 104.806(4)
_cell_angle_gamma                102.776(7)
_cell_formula_units_Z            2
_cell_length_a                   7.804(3)
_cell_length_b                   11.472(5)
_cell_length_c                   12.701(4)
_cell_measurement_reflns_used    1579
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.8
_cell_volume                     1028.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9871
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.27
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max_lt       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^)+(0.0108P)^2^+6.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.174
_refine_ls_wR_factor_ref         0.175
_reflns_number_gt                3380
_reflns_number_total             3529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5342.cif
_cod_data_source_block           I
_cod_original_cell_volume        1028.1(6)
_cod_database_code               2225270
_cod_database_fobs_code          2225270