##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-05-17
_journal_date_accepted     2010-05-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      7
_journal_page_first     o1557
_journal_page_last     o1557
_journal_paper_category     QO
_journal_coeditor_code     JJ2033
_publ_contact_author_name     'Jin-rui Lin*'
_publ_contact_author_address
;
Ordered Matter Science Research Center, Southeast UniVersity, Nanjing 210096,
People's Republic of China
;
_publ_contact_author_email     linjinrui23@163.com
_publ_contact_author_fax     '862552090626'
_publ_contact_author_phone     '862552090626'
_publ_section_title
;
4-(Cyanomethyl)anilinium 4-methylbenzenesulfonate monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Lin, Jin Rui'
;
Ordered Matter Science Research Center, Southeast University, Nanjing 210096,
People's Republic of China
;
data_I
_chemical_name_systematic
;
4-(Cyanomethyl)anilinium 4-methylbenzenesulfonate monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H9 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum     'C15 H18 N2 O4 S'
_chemical_formula_iupac     'C8 H9 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_weight     322.38
_chemical_melting_point     ?
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'I -4'
_symmetry_space_group_name_Hall     'I -4'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'y, -x, -z'
    '-x, -y, z'
    '-y, x, -z'
    'x+1/2, y+1/2, z+1/2'
    'y+1/2, -x+1/2, -z+1/2'
    '-x+1/2, -y+1/2, z+1/2'
    '-y+1/2, x+1/2, -z+1/2'
_cell_length_a     22.931(2)
_cell_length_b     22.9310(10)
_cell_length_c     5.946(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3126.6(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5655
_cell_measurement_theta_min     3.5351
_cell_measurement_theta_max     27.5165
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'Orange'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.370
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1360
_exptl_absorpt_coefficient_mu     0.226
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.903
_exptl_absorpt_correction_T_max     0.945
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku SCXmini diffractometer'
_diffrn_measurement_method     'CCD_Profile_fitting'
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     15184
_diffrn_reflns_av_R_equivalents     0.0677
_diffrn_reflns_av_sigmaI/netI     0.0484
_diffrn_reflns_theta_min     3.54
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -28
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3089
_reflns_number_gt     2723
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0822
_refine_ls_R_factor_gt     0.0719
_refine_ls_wR_factor_gt     0.1884
_refine_ls_wR_factor_ref     0.1963
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_restrained_S_all     1.057
_refine_ls_number_reflns     3089
_refine_ls_number_parameters     200
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1200P)²+1.4624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.538
_refine_diff_density_min     -0.242
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1383 Friedel pairs'
_refine_ls_abs_structure_Flack     0.05(16)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'PRPKAPPA (Ferguson, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C9 0.80554(19) 0.68688(19) 0.6159(9) 0.0451(10) Uani d . 1 . .
    C C10 0.7993(2) 0.6601(2) 0.4099(9) 0.0509(12) Uani d . 1 . .
    H H10A 0.8321 0.6557 0.3195 0.061 Uiso calc R 1 . .
    C C11 0.74716(19) 0.6397(2) 0.3328(8) 0.0444(11) Uani d . 1 . .
    H H11A 0.7449 0.6211 0.1942 0.053 Uiso calc R 1 . .
    C C12 0.69775(19) 0.64693(18) 0.4622(7) 0.0368(9) Uani d . 1 . .
    C C13 0.7012(2) 0.6746(2) 0.6699(8) 0.0451(11) Uani d . 1 . .
    H H13A 0.6680 0.6802 0.7575 0.054 Uiso calc R 1 . .
    C C14 0.7554(2) 0.6937(2) 0.7428(9) 0.0486(11) Uani d . 1 . .
    H H14A 0.7581 0.7118 0.8823 0.058 Uiso calc R 1 . .
    C C15 0.8629(3) 0.7090(3) 0.7022(12) 0.0718(17) Uani d . 1 . .
    H H15A 0.8929 0.7011 0.5937 0.086 Uiso calc R 1 . .
    H H15B 0.8722 0.6898 0.8412 0.086 Uiso calc R 1 . .
    H H15C 0.8604 0.7503 0.7269 0.086 Uiso calc R 1 . .
    O O1 0.58469(14) 0.65351(15) 0.4733(6) 0.0567(10) Uani d . 1 . .
    O O2 0.62991(15) 0.62234(19) 0.1289(6) 0.0679(10) Uani d . 1 . .
    O O3 0.62786(15) 0.55881(15) 0.4448(7) 0.0608(10) Uani d . 1 . .
    O O4 0.5601(2) 0.5210(3) 0.7965(10) 0.112(2) Uani d D 1 . .
    H H4D 0.5808 0.5324 0.6864 0.168 Uiso d RD 1 . .
    H H4B 0.5707 0.5387 0.9153 0.168 Uiso d RD 1 . .
    S S1 0.62993(5) 0.61860(5) 0.37106(18) 0.0416(3) Uani d . 1 . .
    C C1 0.7116(2) 0.49056(19) 1.0648(8) 0.0409(10) Uani d . 1 . .
    C C2 0.7262(2) 0.51689(19) 0.8664(9) 0.0468(10) Uani d . 1 . .
    H H2B 0.6985 0.5227 0.7546 0.056 Uiso calc R 1 . .
    C C3 0.7830(2) 0.5346(2) 0.8365(9) 0.0512(12) Uani d . 1 . .
    H H3B 0.7934 0.5536 0.7042 0.061 Uiso calc R 1 . .
    C C4 0.8251(2) 0.5248(2) 0.9986(9) 0.0451(11) Uani d . 1 . .
    C C5 0.8087(2) 0.4970(2) 1.1943(9) 0.0499(12) Uani d . 1 . .
    H H5A 0.8365 0.4896 1.3044 0.060 Uiso calc R 1 . .
    C C6 0.7516(2) 0.4798(2) 1.2302(8) 0.0495(11) Uani d . 1 . .
    H H6A 0.7407 0.4614 1.3631 0.059 Uiso calc R 1 . .
    C C7 0.8871(2) 0.5456(3) 0.9678(10) 0.0616(15) Uani d . 1 . .
    H H7A 0.8908 0.5843 1.0322 0.074 Uiso calc R 1 . .
    H H7B 0.9130 0.5199 1.0501 0.074 Uiso calc R 1 . .
    C C8 0.9054(3) 0.5476(3) 0.7358(13) 0.0763(18) Uani d . 1 . .
    N N1 0.65068(16) 0.47274(18) 1.1017(8) 0.0531(10) Uani d . 1 . .
    H H1A 0.6316 0.5013 1.1716 0.080 Uiso calc RD 1 . .
    H H1B 0.6499 0.4407 1.1861 0.080 Uiso calc R 1 . .
    H H1C 0.6338 0.4655 0.9699 0.080 Uiso calc RD 1 . .
    N N2 0.9217(3) 0.5462(3) 0.5409(11) 0.0937(19) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C9 0.045(2) 0.037(2) 0.053(3) -0.0032(18) 0.004(2) 0.001(2)
    C10 0.043(2) 0.056(3) 0.054(3) 0.001(2) 0.015(2) -0.003(2)
    C11 0.048(3) 0.045(2) 0.041(2) 0.001(2) 0.009(2) -0.006(2)
    C12 0.043(2) 0.031(2) 0.036(2) 0.0017(18) 0.0014(18) 0.0012(17)
    C13 0.050(3) 0.046(2) 0.039(3) 0.004(2) 0.005(2) -0.007(2)
    C14 0.056(3) 0.043(2) 0.048(3) 0.000(2) 0.005(2) -0.003(2)
    C15 0.056(3) 0.069(4) 0.091(5) -0.015(3) -0.005(3) -0.005(3)
    O1 0.0433(18) 0.059(2) 0.068(2) 0.0101(16) 0.0096(17) -0.0105(18)
    O2 0.051(2) 0.111(3) 0.0417(18) 0.009(2) 0.0004(18) -0.007(2)
    O3 0.059(2) 0.0404(18) 0.083(3) -0.0032(16) -0.0072(19) 0.0012(17)
    O4 0.107(4) 0.118(4) 0.110(5) 0.026(3) 0.014(3) 0.029(4)
    S1 0.0416(6) 0.0415(6) 0.0416(5) 0.0043(5) 0.0002(5) -0.0030(5)
    C1 0.041(2) 0.037(2) 0.044(3) 0.0030(18) 0.0073(19) -0.0069(19)
    C2 0.052(3) 0.042(2) 0.047(3) 0.001(2) -0.005(2) 0.000(2)
    C3 0.063(3) 0.045(3) 0.046(3) -0.003(2) 0.008(2) 0.001(2)
    C4 0.040(2) 0.045(3) 0.050(3) -0.0037(19) 0.001(2) -0.012(2)
    C5 0.049(3) 0.053(3) 0.048(3) 0.003(2) -0.005(2) -0.008(2)
    C6 0.060(3) 0.052(3) 0.036(2) 0.000(2) -0.001(2) 0.006(2)
    C7 0.052(3) 0.070(4) 0.062(3) -0.006(3) 0.005(3) -0.027(3)
    C8 0.056(4) 0.095(5) 0.078(5) -0.012(3) 0.001(3) 0.003(4)
    N1 0.042(2) 0.058(2) 0.059(3) -0.0061(18) 0.005(2) -0.009(2)
    N2 0.077(4) 0.124(5) 0.080(4) -0.016(4) -0.012(3) 0.005(4)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C9 C10 . 1.378(7) ?
    C9 C14 . 1.384(7) ?
    C9 C15 . 1.500(7) ?
    C10 C11 . 1.363(7) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.379(6) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.391(6) ?
    C12 S1 . 1.771(4) ?
    C13 C14 . 1.388(7) ?
    C13 H13A . 0.9300 ?
    C14 H14A . 0.9300 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    O1 S1 . 1.445(3) ?
    O2 S1 . 1.443(4) ?
    O3 S1 . 1.440(4) ?
    O4 H4D . 0.8500 ?
    O4 H4B . 0.8499 ?
    C1 C2 . 1.367(7) ?
    C1 C6 . 1.367(7) ?
    C1 N1 . 1.473(6) ?
    C2 C3 . 1.376(7) ?
    C2 H2B . 0.9300 ?
    C3 C4 . 1.383(7) ?
    C3 H3B . 0.9300 ?
    C4 C5 . 1.380(7) ?
    C4 C7 . 1.511(7) ?
    C5 C6 . 1.384(7) ?
    C5 H5A . 0.9300 ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.442(9) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 N2 . 1.218(9) ?
    N1 H1A . 0.8900 ?
    N1 H1B . 0.8900 ?
    N1 H1C . 0.8900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C10 C9 C14 . . 116.6(4) ?
    C10 C9 C15 . . 123.1(5) ?
    C14 C9 C15 . . 120.2(5) ?
    C11 C10 C9 . . 122.9(4) ?
    C11 C10 H10A . . 118.5 ?
    C9 C10 H10A . . 118.5 ?
    C10 C11 C12 . . 119.4(5) ?
    C10 C11 H11A . . 120.3 ?
    C12 C11 H11A . . 120.3 ?
    C11 C12 C13 . . 120.3(4) ?
    C11 C12 S1 . . 120.4(3) ?
    C13 C12 S1 . . 119.3(3) ?
    C14 C13 C12 . . 118.2(4) ?
    C14 C13 H13A . . 120.9 ?
    C12 C13 H13A . . 120.9 ?
    C9 C14 C13 . . 122.6(5) ?
    C9 C14 H14A . . 118.7 ?
    C13 C14 H14A . . 118.7 ?
    C9 C15 H15A . . 109.5 ?
    C9 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C9 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    H4D O4 H4B . . 109.5 ?
    O3 S1 O2 . . 111.1(3) ?
    O3 S1 O1 . . 112.1(2) ?
    O2 S1 O1 . . 112.8(2) ?
    O3 S1 C12 . . 106.6(2) ?
    O2 S1 C12 . . 106.5(2) ?
    O1 S1 C12 . . 107.4(2) ?
    C2 C1 C6 . . 122.5(4) ?
    C2 C1 N1 . . 118.9(4) ?
    C6 C1 N1 . . 118.6(4) ?
    C1 C2 C3 . . 118.3(5) ?
    C1 C2 H2B . . 120.9 ?
    C3 C2 H2B . . 120.9 ?
    C2 C3 C4 . . 121.5(5) ?
    C2 C3 H3B . . 119.3 ?
    C4 C3 H3B . . 119.3 ?
    C3 C4 C5 . . 118.2(4) ?
    C3 C4 C7 . . 121.4(5) ?
    C5 C4 C7 . . 120.4(5) ?
    C6 C5 C4 . . 121.4(5) ?
    C6 C5 H5A . . 119.3 ?
    C4 C5 H5A . . 119.3 ?
    C1 C6 C5 . . 118.1(4) ?
    C1 C6 H6A . . 120.9 ?
    C5 C6 H6A . . 120.9 ?
    C8 C7 C4 . . 113.6(5) ?
    C8 C7 H7A . . 108.9 ?
    C4 C7 H7A . . 108.9 ?
    C8 C7 H7B . . 108.9 ?
    C4 C7 H7B . . 108.9 ?
    H7A C7 H7B . . 107.7 ?
    N2 C8 C7 . . 176.5(9) ?
    C1 N1 H1A . . 109.5 ?
    C1 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C1 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C14 C9 C10 C11 . . . . -1.5(7) ?
    C15 C9 C10 C11 . . . . 179.5(5) ?
    C9 C10 C11 C12 . . . . 1.5(8) ?
    C10 C11 C12 C13 . . . . -0.2(7) ?
    C10 C11 C12 S1 . . . . -177.7(4) ?
    C11 C12 C13 C14 . . . . -0.9(7) ?
    S1 C12 C13 C14 . . . . 176.7(4) ?
    C10 C9 C14 C13 . . . . 0.3(7) ?
    C15 C9 C14 C13 . . . . 179.3(5) ?
    C12 C13 C14 C9 . . . . 0.8(7) ?
    C11 C12 S1 O3 . . . . 85.7(4) ?
    C13 C12 S1 O3 . . . . -91.8(4) ?
    C11 C12 S1 O2 . . . . -33.0(4) ?
    C13 C12 S1 O2 . . . . 149.5(4) ?
    C11 C12 S1 O1 . . . . -154.0(4) ?
    C13 C12 S1 O1 . . . . 28.4(4) ?
    C6 C1 C2 C3 . . . . -2.0(7) ?
    N1 C1 C2 C3 . . . . 178.4(4) ?
    C1 C2 C3 C4 . . . . 1.9(7) ?
    C2 C3 C4 C5 . . . . -0.5(7) ?
    C2 C3 C4 C7 . . . . -178.5(5) ?
    C3 C4 C5 C6 . . . . -0.8(7) ?
    C7 C4 C5 C6 . . . . 177.2(5) ?
    C2 C1 C6 C5 . . . . 0.8(7) ?
    N1 C1 C6 C5 . . . . -179.6(4) ?
    C4 C5 C6 C1 . . . . 0.7(7) ?
    C3 C4 C7 C8 . . . . -30.1(8) ?
    C5 C4 C7 C8 . . . . 152.0(6) ?
    C4 C7 C8 N2 . . . . -86(12) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O4 H4D O3 . 0.85 1.90 2.746(7) 178.9
    N1 H1A O3 1_556 0.89 2.09 2.886(6) 147.6
    N1 H1B O1 2_567 0.89 2.11 2.850(6) 140.2
    N1 H1C O4 . 0.89 2.35 2.972(6) 126.7
