Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate
Wei, Xinting; Li, Jing; Yin, Handong; Acta Crystallographica Section E 67 (2011) o319–; doi:10.1107/S1600536810054012

data_2228992
_publ_section_title
;
 Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate
;
_journal_coeditor_code           BX2336
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o319
_journal_paper_doi               10.1107/S1600536810054012
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C6 H14 N +, C14 H8 O4 S2 2-'
_chemical_formula_moiety         'C14 H8 O4 S2 2-, 2(C6 H14 N +)'
_chemical_formula_sum            'C26 H36 N2 O4 S2'
_chemical_formula_weight         504.69
_chemical_name_systematic
;
Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6411(15)
_cell_length_b                   11.6411(15)
_cell_length_c                   20.105(3)
_cell_measurement_reflns_used    1336
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.547
_cell_measurement_theta_min      3.1775
_cell_volume                     2724.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack (1983), 1153 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0468P)^2^+1.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1398
_reflns_number_total             2394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx2336.cif
_cod_data_source_block           I
_cod_original_cell_volume        2724.6(6)
_cod_database_code               2228992
_cod_database_fobs_code          2228992