##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(p-toluidinium) tetrachlorozincate(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2C7 H10 N + , Cl4 Zn 2-'
_chemical_formula_sum     'C14 H20 Cl4 N2 Zn'
_chemical_formula_iupac     '(C7 H7 N H3)2 [Zn Cl4]'
_chemical_formula_weight     423.35
_chemical_melting_point     ?
_symmetry_cell_setting     'Triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.119(8)
_cell_length_b     11.532(6)
_cell_length_c     12.490(7)
_cell_angle_alpha     107.14(5)
_cell_angle_beta     95.43(7)
_cell_angle_gamma     92.03(6)
_cell_volume     973.3(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     195
_cell_measurement_theta_min     2
_cell_measurement_theta_max     31
_cell_measurement_temperature     280(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'dark brown'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     432
_exptl_absorpt_coefficient_mu     1.805
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.6012
_exptl_absorpt_correction_T_max     0.6998
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     280(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     'Oxford Excalibur2'
_diffrn_measurement_method     'ω-2θ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9806
_diffrn_reflns_av_R_equivalents     0.0327
_diffrn_reflns_av_sigmaI/netI     0.0612
_diffrn_reflns_theta_min     4.54
_diffrn_reflns_theta_max     31.73
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.899
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     '<2'
_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 > 2sigma(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     5949
_reflns_number_gt     3404
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0789
_refine_ls_R_factor_gt     0.0436
_refine_ls_wR_factor_gt     0.0940
_refine_ls_wR_factor_ref     0.1060
_refine_ls_goodness_of_fit_ref     0.895
_refine_ls_restrained_S_all     0.895
_refine_ls_number_reflns     5949
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0492P)²] 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     0.005
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.610
_refine_diff_density_min     -0.706
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0030 0.0020
                         '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'
    'Cl' 'Cl' 0.1480 0.1590
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0060 0.0030
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2840 1.4300
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
                              'CrysAlis CCD 170 (Oxford Diffraction Ltd., 2003)'
_computing_cell_refinement     'CrysAlis CCD 170'
_computing_data_reduction     'CrysAlis RED 170 (Oxford Diffraction Ltd., 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                  'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2000)'
_computing_publication_material     'WinGX (Farrugia, 1999) and PLATON'
loop_
    _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
    _atom_site_type_symbol
    N1 0.2586(3) 0.1681(2) -0.00008(18) 0.0459(5) Uani d . 1 . . N
    H1A 0.1702 0.1720 -0.0540 0.069 Uiso calc R 1 . . H
    H1B 0.2054 0.1406 0.0502 0.069 Uiso calc R 1 . . H
    H1C 0.3445 0.1178 -0.0303 0.069 Uiso calc R 1 . . H
    C1 0.3502(4) 0.2894(2) 0.0557(2) 0.0428(6) Uani d . 1 . . C
    C2 0.2417(4) 0.3883(3) 0.0708(2) 0.0552(7) Uani d . 1 . . C
    H2 0.1137 0.3777 0.0444 0.060(9) Uiso d R 1 . . H
    C6 0.5389(4) 0.3029(3) 0.0915(3) 0.0556(7) Uani d . 1 . . C
    H6 0.6111 0.2356 0.0799 0.064(9) Uiso d R 1 . . H
    C5 0.6200(5) 0.4179(3) 0.1463(3) 0.0677(9) Uani d . 1 . . C
    H5 0.7481 0.4278 0.1720 0.118(15) Uiso d R 1 . . H
    C4 0.5140(5) 0.5191(3) 0.1648(3) 0.0636(8) Uani d . 1 . . C
    C3 0.3250(5) 0.5026(3) 0.1253(3) 0.0636(8) Uani d . 1 . . C
    H3 0.2523 0.5697 0.1363 0.089(12) Uiso d R 1 . . H
    C7 0.6004(6) 0.6437(4) 0.2280(4) 0.0961(13) Uani d . 1 . . C
    H71 0.7325 0.6478 0.2185 0.144 Uiso calc R 1 . . H
    H72 0.5857 0.6605 0.3066 0.144 Uiso calc R 1 . . H
    H73 0.5384 0.7028 0.1993 0.144 Uiso calc R 1 . . H
    N2 0.7517(3) 0.0977(2) 0.39762(19) 0.0487(5) Uani d . 1 . . N
    H2A 0.6543 0.0777 0.3440 0.073 Uiso calc R 1 . . H
    H2B 0.7363 0.0581 0.4479 0.073 Uiso calc R 1 . . H
    H2C 0.8582 0.0775 0.3669 0.073 Uiso calc R 1 . . H
    C8 0.7620(3) 0.2290(2) 0.4537(2) 0.0405(6) Uani d . 1 . . C
    C9 0.6871(4) 0.3051(3) 0.3968(2) 0.0495(6) Uani d . 1 . . C
    H9 0.6284 0.2741 0.3236 0.058(8) Uiso d R 1 . . H
    C13 0.8521(4) 0.2735(3) 0.5599(2) 0.0583(8) Uani d . 1 . . C
    H13 0.9041 0.2212 0.5969 0.077(11) Uiso d R 1 . . H
    C12 0.8648(5) 0.3964(3) 0.6120(3) 0.0615(8) Uani d . 1 . . C
    H12 0.9240 0.4267 0.6853 0.092(12) Uiso d R 1 . . H
    C11 0.7899(4) 0.4767(3) 0.5589(3) 0.0521(7) Uani d . 1 . . C
    C10 0.7014(4) 0.4284(3) 0.4509(3) 0.0557(7) Uani d . 1 . . C
    H10 0.6488 0.4804 0.4136 0.070(10) Uiso d R 1 . . H
    C14 0.8055(5) 0.6109(3) 0.6170(3) 0.0770(11) Uani d . 1 . . C
    H14A 0.9340 0.6363 0.6483 0.116 Uiso calc R 1 . . H
    H14B 0.7247 0.6292 0.6764 0.116 Uiso calc R 1 . . H
    H14C 0.7676 0.6532 0.5637 0.116 Uiso calc R 1 . . H
    Zn 0.80950(4) 0.01269(3) 0.76682(3) 0.04276(10) Uani d . 1 . . Zn
    Cl1 0.93243(12) 0.20514(7) 0.82409(8) 0.0714(2) Uani d . 1 . . Cl
    Cl2 0.75839(12) -0.05935(7) 0.57535(6) 0.0618(2) Uani d . 1 . . Cl
    Cl3 0.53242(9) -0.00867(7) 0.83740(6) 0.05383(19) Uani d . 1 . . Cl
    Cl4 1.02362(9) -0.10044(6) 0.83165(6) 0.04822(17) Uani d . 1 . . Cl
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
    N1 0.0474(12) 0.0489(13) 0.0413(12) 0.0043(10) 0.0052(10) 0.0133(10)
    C1 0.0485(14) 0.0463(15) 0.0339(13) 0.0020(12) 0.0057(11) 0.0123(11)
    C2 0.0552(17) 0.0526(18) 0.0547(17) 0.0090(14) 0.0011(14) 0.0119(14)
    C6 0.0489(15) 0.0565(19) 0.0615(19) 0.0067(14) -0.0005(14) 0.0192(15)
    C5 0.0562(19) 0.074(2) 0.070(2) -0.0131(17) -0.0006(16) 0.0218(19)
    C4 0.080(2) 0.056(2) 0.0545(18) -0.0147(17) 0.0058(17) 0.0183(16)
    C3 0.084(2) 0.0470(18) 0.0588(19) 0.0085(17) 0.0074(17) 0.0132(15)
    C7 0.114(3) 0.072(3) 0.093(3) -0.033(2) -0.001(3) 0.019(2)
    N2 0.0574(13) 0.0474(14) 0.0435(12) 0.0007(10) 0.0092(11) 0.0161(11)
    C8 0.0389(12) 0.0445(15) 0.0380(13) 0.0007(11) 0.0071(10) 0.0117(11)
    C9 0.0516(15) 0.0500(17) 0.0441(15) 0.0054(12) -0.0035(12) 0.0119(13)
    C13 0.070(2) 0.063(2) 0.0407(15) 0.0032(16) -0.0030(14) 0.0169(15)
    C12 0.067(2) 0.063(2) 0.0435(17) -0.0039(16) -0.0001(15) 0.0032(15)
    C11 0.0415(14) 0.0495(17) 0.0591(18) -0.0025(12) 0.0163(13) 0.0042(14)
    C10 0.0561(17) 0.0526(18) 0.0622(19) 0.0107(14) 0.0066(15) 0.0220(16)
    C14 0.064(2) 0.053(2) 0.099(3) -0.0045(16) 0.0242(19) -0.0040(19)
    Zn 0.03820(16) 0.04319(18) 0.04655(19) -0.00089(12) 0.00325(13) 0.01376(14)
    Cl1 0.0840(5) 0.0473(4) 0.0793(6) -0.0166(4) -0.0325(4) 0.0286(4)
    Cl2 0.0895(5) 0.0534(4) 0.0424(4) 0.0012(4) 0.0037(4) 0.0159(3)
    Cl3 0.0378(3) 0.0685(5) 0.0545(4) 0.0052(3) 0.0110(3) 0.0153(4)
    Cl4 0.0401(3) 0.0520(4) 0.0552(4) 0.0085(3) 0.0067(3) 0.0191(3)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    N1 C1 . 1.464(4) ?
    N1 H1A . 0.8900 ?
    N1 H1B . 0.8900 ?
    N1 H1C . 0.8900 ?
    C1 C6 . 1.363(4) ?
    C1 C2 . 1.377(4) ?
    C2 C3 . 1.376(4) ?
    C2 H2 . 0.9300 ?
    C6 C5 . 1.377(4) ?
    C6 H6 . 0.9289 ?
    C5 C4 . 1.386(5) ?
    C5 H5 . 0.9292 ?
    C4 C3 . 1.375(5) ?
    C4 C7 . 1.498(5) ?
    C3 H3 . 0.9292 ?
    C7 H71 . 0.9600 ?
    C7 H72 . 0.9600 ?
    C7 H73 . 0.9600 ?
    N2 C8 . 1.465(3) ?
    N2 H2A . 0.8900 ?
    N2 H2B . 0.8900 ?
    N2 H2C . 0.8900 ?
    C8 C13 . 1.360(4) ?
    C8 C9 . 1.375(4) ?
    C9 C10 . 1.378(4) ?
    C9 H9 . 0.9293 ?
    C13 C12 . 1.370(4) ?
    C13 H13 . 0.9279 ?
    C12 C11 . 1.383(5) ?
    C12 H12 . 0.9298 ?
    C11 C10 . 1.378(4) ?
    C11 C14 . 1.498(4) ?
    C10 H10 . 0.9297 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    Zn Cl1 . 2.2386(18) ?
    Zn Cl3 . 2.270(2) ?
    Zn Cl2 . 2.2769(17) ?
    Zn Cl4 . 2.2828(18) ?
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
    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 ?
    C6 C1 C2 . . 121.4(3) ?
    C6 C1 N1 . . 120.1(3) ?
    C2 C1 N1 . . 118.5(3) ?
    C3 C2 C1 . . 119.1(3) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.3 ?
    C1 C6 C5 . . 118.7(3) ?
    C1 C6 H6 . . 120.6 ?
    C5 C6 H6 . . 120.7 ?
    C6 C5 C4 . . 121.4(3) ?
    C6 C5 H5 . . 119.3 ?
    C4 C5 H5 . . 119.3 ?
    C3 C4 C5 . . 118.4(3) ?
    C3 C4 C7 . . 120.2(3) ?
    C5 C4 C7 . . 121.4(4) ?
    C4 C3 C2 . . 121.0(3) ?
    C4 C3 H3 . . 119.5 ?
    C2 C3 H3 . . 119.5 ?
    C4 C7 H71 . . 109.5 ?
    C4 C7 H72 . . 109.5 ?
    H71 C7 H72 . . 109.5 ?
    C4 C7 H73 . . 109.5 ?
    H71 C7 H73 . . 109.5 ?
    H72 C7 H73 . . 109.5 ?
    C8 N2 H2A . . 109.5 ?
    C8 N2 H2B . . 109.5 ?
    H2A N2 H2B . . 109.5 ?
    C8 N2 H2C . . 109.5 ?
    H2A N2 H2C . . 109.5 ?
    H2B N2 H2C . . 109.5 ?
    C13 C8 C9 . . 121.3(3) ?
    C13 C8 N2 . . 119.1(2) ?
    C9 C8 N2 . . 119.6(2) ?
    C8 C9 C10 . . 118.4(3) ?
    C8 C9 H9 . . 120.7 ?
    C10 C9 H9 . . 120.9 ?
    C8 C13 C12 . . 119.3(3) ?
    C8 C13 H13 . . 120.4 ?
    C12 C13 H13 . . 120.3 ?
    C13 C12 C11 . . 121.6(3) ?
    C13 C12 H12 . . 119.3 ?
    C11 C12 H12 . . 119.0 ?
    C10 C11 C12 . . 117.4(3) ?
    C10 C11 C14 . . 121.6(3) ?
    C12 C11 C14 . . 121.0(3) ?
    C9 C10 C11 . . 121.9(3) ?
    C9 C10 H10 . . 119.0 ?
    C11 C10 H10 . . 119.1 ?
    C11 C14 H14A . . 109.5 ?
    C11 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C11 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    Cl1 Zn Cl3 . . 112.49(7) ?
    Cl1 Zn Cl2 . . 111.36(6) ?
    Cl3 Zn Cl2 . . 108.28(8) ?
    Cl1 Zn Cl4 . . 106.91(7) ?
    Cl3 Zn Cl4 . . 108.31(7) ?
    Cl2 Zn Cl4 . . 109.41(7) ?
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
    C6 C1 C2 C3 . . . . -1.4(4) ?
    N1 C1 C2 C3 . . . . 178.6(3) ?
    C2 C1 C6 C5 . . . . 1.6(4) ?
    N1 C1 C6 C5 . . . . -178.3(3) ?
    C1 C6 C5 C4 . . . . -0.3(5) ?
    C6 C5 C4 C3 . . . . -1.1(5) ?
    C6 C5 C4 C7 . . . . 177.8(3) ?
    C5 C4 C3 C2 . . . . 1.4(5) ?
    C7 C4 C3 C2 . . . . -177.6(3) ?
    C1 C2 C3 C4 . . . . -0.1(5) ?
    C13 C8 C9 C10 . . . . -1.5(4) ?
    N2 C8 C9 C10 . . . . -179.0(2) ?
    C9 C8 C13 C12 . . . . 1.5(4) ?
    N2 C8 C13 C12 . . . . 179.0(3) ?
    C8 C13 C12 C11 . . . . -0.7(5) ?
    C13 C12 C11 C10 . . . . 0.0(4) ?
    C13 C12 C11 C14 . . . . -179.8(3) ?
    C8 C9 C10 C11 . . . . 0.8(4) ?
    C12 C11 C10 C9 . . . . 0.0(4) ?
    C14 C11 C10 C9 . . . . 179.8(3) ?
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
    N1 H1A Cl1 1_454 0.89 2.29 3.171(4) 172
    N1 H1B Cl4 2_656 0.89 2.42 3.275(3) 161
    N1 H1C Cl3 1_554 0.89 2.40 3.266(4) 163
    N2 H2A Cl3 2_656 0.89 2.41 3.273(4) 162
    N2 H2B Cl2 . 0.89 2.37 3.250(3) 168
    N2 H2C Cl2 2_756 0.89 2.79 3.528(5) 142
    N2 H2C Cl4 2_756 0.89 2.77 3.417(3) 130
data_global
_journal_date_recd_electronic     2005-01-06
_journal_date_accepted     2005-01-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      2
_journal_page_first     m304
_journal_page_last     m306
_journal_paper_category     EM
_publ_contact_author_name     'Dr. Melanie Rademeyer'
_publ_contact_author_address
; School of Pure and Applied Chemistry
  University of Kwa-Zulu Natal
  Durban
  4041
  South Africa
;
_publ_contact_author_email     rademeyerm@ukzn.ac.za
_publ_contact_author_fax     '+27 31 260 3091'
_publ_contact_author_phone     '+27 31 260 3097'
_publ_section_title
;
Bis(p-toluidinium) tetrachlorozincate(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Rademeyer, Melanie'
; ?
;
;
School of Chemistry
University of Kwa-Zulu Natal
Howard College Campus
Durban 4041
South Africa
;
