Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
Tan, Sang Loon; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1301–1304; doi:10.1515/ncrs-2019-0487

data_8106015
_publ_section_title
;
 Crystal structure of (cyclohexane-1,4-diammonium)
 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate
 (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2&#x2212;&#x22C5;C2H6OS&#x22C5;H2O
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1301
_journal_page_last               1304
_journal_paper_doi               10.1515/ncrs-2019-0487
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety
;
C14 H8 O4 S2, C6 H16 N2, C2 H6 O S, H2 O
;
_chemical_formula_sum            'C22 H32 N2 O6 S3'
_chemical_formula_weight         516.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.545(2)
_cell_angle_beta                 81.8280(10)
_cell_angle_gamma                89.5050(10)
_cell_formula_units_Z            2
_cell_length_a                   6.15430(10)
_cell_length_b                   14.4991(2)
_cell_length_c                   15.3859(3)
_cell_measurement_reflns_used    17223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2120
_cell_measurement_theta_min      3.3540
_cell_volume                     1224.93(4)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.364
_diffrn_reflns_theta_min         3.219
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.6224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4683
_reflns_number_total             5103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0487_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106015
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              19185
_shelx_hkl_checksum              15549