##############################################################################
###                                                                        ###
###        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
;
Dichloridobis(methanol-\kO)bis(6-methyl-3-phenyl-1,2,4-\
triazolo[3,4-b][1,3,4]thiadiazole-\kN¹)cadmium(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H24 Cd Cl2 N8 O2 S2'
_chemical_formula_sum     'C22 H24 Cd Cl2 N8 O2 S2'
_chemical_formula_iupac     '[Cd Cl2 (C10 H8 N4 S)2 (C H4 O)2]'
_chemical_formula_weight     679.91
_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     6.7576(9)
_cell_length_b     8.6138(11)
_cell_length_c     12.1019(15)
_cell_angle_alpha     95.5880(10)
_cell_angle_beta     104.0370(10)
_cell_angle_gamma     102.4960(10)
_cell_volume     658.81(15)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2400
_cell_measurement_theta_min     1.36
_cell_measurement_theta_max     28.00
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.31
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.714
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     342
_exptl_absorpt_coefficient_mu     1.228
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.6329
_exptl_absorpt_correction_T_max     0.7639
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(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     'Bruker APEX II area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4509
_diffrn_reflns_av_R_equivalents     0.0108
_diffrn_reflns_av_sigmaI/netI     0.0150
_diffrn_reflns_theta_min     2.45
_diffrn_reflns_theta_max     25.49
_diffrn_reflns_theta_full     25.49
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     0.969
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_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 > 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     2386
_reflns_number_gt     2327
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0191
_refine_ls_R_factor_gt     0.0187
_refine_ls_wR_factor_gt     0.0502
_refine_ls_wR_factor_ref     0.0505
_refine_ls_goodness_of_fit_ref     1.123
_refine_ls_restrained_S_all     1.123
_refine_ls_number_reflns     2386
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0249P)²+0.3405P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.461
_refine_diff_density_min     -0.448
_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' 0.0033 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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2004)'
_computing_publication_material     SHELXTL
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
    Cd Cd1 0.0000 1.0000 0.0000 0.02382(7) Uani d S 1 . .
    Cl Cl1 0.21045(8) 0.79569(6) -0.04065(4) 0.03678(13) Uani d . 1 . .
    S S1 -0.03252(8) 0.61793(6) 0.16761(4) 0.03174(12) Uani d . 1 . .
    O O1 0.3105(2) 1.20734(17) 0.02416(13) 0.0378(3) Uani d . 1 . .
    H H1A 0.3961 1.1971 -0.0245 0.057 Uiso d R 1 . .
    N N1 0.0945(3) 0.9611(2) 0.19295(13) 0.0293(4) Uani d . 1 . .
    N N2 0.1805(3) 1.0753(2) 0.29327(14) 0.0287(3) Uani d . 1 . .
    C C7 0.1962(3) 0.9992(2) 0.38328(16) 0.0257(4) Uani d . 1 . .
    N N3 0.1205(2) 0.83616(18) 0.34395(13) 0.0249(3) Uani d . 1 . .
    N N4 0.0906(3) 0.69736(19) 0.39330(14) 0.0280(3) Uani d . 1 . .
    C C1 0.3662(3) 1.2428(3) 0.52946(18) 0.0343(4) Uani d . 1 . .
    H H1 0.3696 1.3028 0.4698 0.041 Uiso calc R 1 . .
    C C2 0.4460(4) 1.3187(3) 0.6438(2) 0.0411(5) Uani d . 1 . .
    H H2 0.5006 1.4298 0.6600 0.049 Uiso calc R 1 . .
    C C3 0.4446(3) 1.2307(3) 0.73328(18) 0.0410(5) Uani d . 1 . .
    H H3 0.4988 1.2822 0.8093 0.049 Uiso calc R 1 . .
    C C4 0.3625(4) 1.0656(3) 0.70944(18) 0.0400(5) Uani d . 1 . .
    H H4 0.3622 1.0061 0.7696 0.048 Uiso calc R 1 . .
    C C5 0.2802(3) 0.9882(3) 0.59548(17) 0.0336(4) Uani d . 1 . .
    H H5 0.2244 0.8773 0.5797 0.040 Uiso calc R 1 . .
    C C6 0.2815(3) 1.0772(2) 0.50492(16) 0.0266(4) Uani d . 1 . .
    C C10 0.0617(3) 0.8198(2) 0.22672(15) 0.0265(4) Uani d . 1 . .
    C C8 0.0103(3) 0.5756(2) 0.31026(16) 0.0292(4) Uani d . 1 . .
    C C9 -0.0456(4) 0.4066(3) 0.33259(19) 0.0425(5) Uani d . 1 . .
    H H9A 0.0025 0.4046 0.4138 0.064 Uiso calc R 1 . .
    H H9B 0.0203 0.3415 0.2915 0.064 Uiso calc R 1 . .
    H H9C -0.1957 0.3649 0.3069 0.064 Uiso calc R 1 . .
    C C11 0.3701(4) 1.3467(3) 0.1099(2) 0.0519(6) Uani d . 1 . .
    H H10A 0.2510 1.3914 0.1077 0.078 Uiso calc R 1 . .
    H H10B 0.4814 1.4250 0.0953 0.078 Uiso calc R 1 . .
    H H10C 0.4179 1.3176 0.1846 0.078 Uiso calc R 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
    Cd1 0.02905(11) 0.02292(11) 0.01872(10) 0.00580(8) 0.00528(7) 0.00425(7)
    Cl1 0.0386(3) 0.0388(3) 0.0361(3) 0.0168(2) 0.0112(2) 0.0022(2)
    S1 0.0461(3) 0.0253(2) 0.0220(2) 0.0082(2) 0.0065(2) 0.00352(19)
    O1 0.0324(8) 0.0315(8) 0.0454(9) 0.0019(6) 0.0123(7) -0.0034(6)
    N1 0.0398(9) 0.0263(8) 0.0215(8) 0.0093(7) 0.0066(7) 0.0040(6)
    N2 0.0361(9) 0.0262(8) 0.0229(8) 0.0077(7) 0.0067(7) 0.0024(6)
    C7 0.0270(9) 0.0270(9) 0.0240(9) 0.0083(8) 0.0077(7) 0.0036(7)
    N3 0.0309(8) 0.0254(8) 0.0193(7) 0.0085(7) 0.0066(6) 0.0058(6)
    N4 0.0349(9) 0.0270(8) 0.0247(8) 0.0095(7) 0.0094(7) 0.0091(7)
    C1 0.0363(11) 0.0329(11) 0.0320(10) 0.0079(9) 0.0070(9) 0.0042(9)
    C2 0.0391(12) 0.0353(11) 0.0410(12) 0.0058(9) 0.0046(9) -0.0075(10)
    C3 0.0365(11) 0.0537(14) 0.0268(10) 0.0108(10) 0.0036(9) -0.0089(10)
    C4 0.0432(12) 0.0532(14) 0.0242(10) 0.0129(11) 0.0091(9) 0.0072(9)
    C5 0.0380(11) 0.0349(11) 0.0267(10) 0.0073(9) 0.0081(8) 0.0042(8)
    C6 0.0240(9) 0.0323(10) 0.0230(9) 0.0089(8) 0.0055(7) 0.0006(8)
    C10 0.0328(10) 0.0279(10) 0.0200(9) 0.0097(8) 0.0068(7) 0.0049(7)
    C8 0.0353(10) 0.0297(10) 0.0247(9) 0.0105(8) 0.0082(8) 0.0084(8)
    C9 0.0642(15) 0.0284(11) 0.0323(11) 0.0081(10) 0.0096(10) 0.0089(9)
    C11 0.0438(13) 0.0419(14) 0.0585(16) 0.0012(11) 0.0091(11) -0.0136(11)
_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
    Cd1 N1 2_575 2.3438(16) ?
    Cd1 N1 . 2.3438(16) y
    Cd1 O1 2_575 2.3785(14) ?
    Cd1 O1 . 2.3785(14) y
    Cd1 Cl1 . 2.5721(5) y
    Cd1 Cl1 2_575 2.5721(5) ?
    S1 C10 . 1.731(2) ?
    S1 C8 . 1.7672(19) ?
    O1 C11 . 1.423(3) ?
    O1 H1A . 0.9300 ?
    N1 C10 . 1.313(3) ?
    N1 N2 . 1.399(2) ?
    N2 C7 . 1.319(3) ?
    C7 N3 . 1.379(2) ?
    C7 C6 . 1.476(2) ?
    N3 C10 . 1.362(2) ?
    N3 N4 . 1.386(2) ?
    N4 C8 . 1.299(3) ?
    C1 C6 . 1.390(3) ?
    C1 C2 . 1.394(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.382(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.383(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.394(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.398(3) ?
    C5 H5 . 0.9300 ?
    C8 C9 . 1.491(3) ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C11 H10A . 0.9600 ?
    C11 H10B . 0.9600 ?
    C11 H10C . 0.9600 ?
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
    N1 Cd1 N1 2_575 . 180.00(8) ?
    N1 Cd1 O1 2_575 2_575 93.09(6) y
    N1 Cd1 O1 . 2_575 86.91(6) ?
    N1 Cd1 O1 2_575 . 86.91(6) y
    N1 Cd1 O1 . . 93.09(6) y
    O1 Cd1 O1 2_575 . 180.0 ?
    N1 Cd1 Cl1 2_575 . 93.32(4) y
    N1 Cd1 Cl1 . . 86.68(4) y
    O1 Cd1 Cl1 2_575 . 92.17(4) y
    O1 Cd1 Cl1 . . 87.83(4) y
    N1 Cd1 Cl1 2_575 2_575 86.68(4) ?
    N1 Cd1 Cl1 . 2_575 93.32(4) ?
    O1 Cd1 Cl1 2_575 2_575 87.83(4) ?
    O1 Cd1 Cl1 . 2_575 92.17(4) ?
    Cl1 Cd1 Cl1 . 2_575 180.00(2) ?
    C10 S1 C8 . . 87.32(9) ?
    C11 O1 Cd1 . . 122.51(14) ?
    C11 O1 H1A . . 118.8 ?
    Cd1 O1 H1A . . 118.7 ?
    C10 N1 N2 . . 106.37(15) ?
    C10 N1 Cd1 . . 124.10(12) ?
    N2 N1 Cd1 . . 129.41(12) ?
    C7 N2 N1 . . 108.57(15) ?
    N2 C7 N3 . . 108.37(16) ?
    N2 C7 C6 . . 125.23(17) ?
    N3 C7 C6 . . 126.40(17) ?
    C10 N3 C7 . . 106.01(15) ?
    C10 N3 N4 . . 117.68(15) ?
    C7 N3 N4 . . 136.30(15) ?
    C8 N4 N3 . . 107.80(15) ?
    C6 C1 C2 . . 119.8(2) ?
    C6 C1 H1 . . 120.1 ?
    C2 C1 H1 . . 120.1 ?
    C3 C2 C1 . . 120.7(2) ?
    C3 C2 H2 . . 119.7 ?
    C1 C2 H2 . . 119.7 ?
    C2 C3 C4 . . 119.8(2) ?
    C2 C3 H3 . . 120.1 ?
    C4 C3 H3 . . 120.1 ?
    C3 C4 C5 . . 120.1(2) ?
    C3 C4 H4 . . 119.9 ?
    C5 C4 H4 . . 119.9 ?
    C4 C5 C6 . . 120.1(2) ?
    C4 C5 H5 . . 120.0 ?
    C6 C5 H5 . . 120.0 ?
    C1 C6 C5 . . 119.51(18) ?
    C1 C6 C7 . . 118.98(18) ?
    C5 C6 C7 . . 121.51(18) ?
    N1 C10 N3 . . 110.67(16) ?
    N1 C10 S1 . . 139.33(15) ?
    N3 C10 S1 . . 110.00(14) ?
    N4 C8 C9 . . 122.19(18) ?
    N4 C8 S1 . . 117.17(15) ?
    C9 C8 S1 . . 120.63(15) ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O1 C11 H10A . . 109.5 ?
    O1 C11 H10B . . 109.5 ?
    H10A C11 H10B . . 109.5 ?
    O1 C11 H10C . . 109.5 ?
    H10A C11 H10C . . 109.5 ?
    H10B C11 H10C . . 109.5 ?
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
    O1 H1A Cl1 2_675 0.93 2.57 3.2005(16) 125.6
data_global
_journal_date_recd_electronic     2007-07-25
_journal_date_accepted     2007-08-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      9
_journal_page_first     m2297
_journal_page_last     m2297
_journal_paper_category     QM
_journal_coeditor_code     ZL2054
_publ_contact_author_name     'Wen-Dong,Song'
_publ_contact_author_address
;
College of Science, Guang Dong Ocean University,
Zhan Jiang 524088
P.R. China
;
_publ_contact_author_email     songwd60@126.com
_publ_contact_author_fax     '86 0759 2383636'
_publ_contact_author_phone     '86 0759 2383559'
_publ_section_title
;\
Dichloridobis(methanol-κO)bis(6-methyl-3-phenyl-1,2,4-triazolo[3,4-\
b][1,3,4]thiadiazole-κN¹)cadmium(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Peng-Zhi Hong' .
;
School of Food Science and Technology
Guang Dong Ocean University
People's Republic of China
;
    'Wen-Dong Song' .
;
College of Science
Guang Dong Ocean University,
Zhan Jiang 524088
People's Republic of China
;
    'Zao-He Wu' .
;
College of Aquatic Science????
Guang Dong Ocean University
Zhan Jiang 524088
People's Republic of China
;
