Dicyclohexylammonium 4-nitrophenylsulfinate
Brito, Iván; López-Rodríguez, Matías; Cárdenas, Alejandro; Reyes, Andrea; Acta Crystallographica Section E 62 (2006) o4017–o4019; doi:10.1107/S1600536806032879

data_2210042
_publ_section_title
;
 Dicyclohexylammonium 4-nitrophenylsulfinate
;
_journal_coeditor_code           AC2034
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4017
_journal_page_last               o4019
_journal_paper_doi               10.1107/S1600536806032879
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H24 N +, C6 H4 N O4 S -'
_chemical_formula_moiety         'C12 H24 N +, C6 H4 N O4 S -'
_chemical_formula_sum            'C18 H28 N2 O4 S'
_chemical_formula_weight         368.48
_chemical_name_systematic
;
Dicyclohexylammonium 4-nitrophenylsulfinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.906(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.185(7)
_cell_length_b                   11.407(5)
_cell_length_c                   16.055(9)
_cell_measurement_reflns_used    2317
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.5
_cell_volume                     2027.3(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4389
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+1.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                3556
_reflns_number_total             5011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210042
_cod_database_fobs_code          2210042