Dicyclohexylammonium 2-Carboxybenzenesulfonate Dihydrate
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 1853–1855; doi:10.1107/S0108270195003118

data_2003952
_publ_section_title
;
 Dicyclohexylammonium 2-Carboxybenzenesulfonate Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1853
_journal_page_last               1855
_journal_paper_doi               10.1107/S0108270195003118
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H24 N , C7 H5 O5 S , 2H2 O'
_chemical_formula_sum            'C19 H33 N O7 S'
_chemical_formula_weight         419.52
_chemical_name_systematic
;
 dicyclohexylammonium hydrogen 2-sulfobenzoate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.140(6)
_cell_length_b                   9.586(3)
_cell_length_c                   16.118(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     2178.1(15)
_computing_cell_refinement
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_collection
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_reduction
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2966
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0649P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_obs         0.1188
_reflns_number_observed          1648
_reflns_number_total             2831
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1017.cif
_cod_data_source_block           ta1017
_cod_original_cell_volume        2178.0(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003952