##############################################################################
###                                                                        ###
###        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
;
(2,2'-Diamino-4,4'-bi-1,3-thiazole-κ²N,N')bis(glycinato-κ²N,O)zinc(II)
dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H14 N6 O4 S2 Zn, 2H2 O'
_chemical_formula_sum     'C10 H18 N6 O6 S2 Zn'
_chemical_formula_iupac     '[Zn (C2 H4 N O2)2 (C6 H6 N4 S2)], 2H2 O'
_chemical_formula_weight     447.79
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     13.121(2)
_cell_length_b     9.0063(16)
_cell_length_c     14.124(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.365(6)
_cell_angle_gamma     90.00
_cell_volume     1667.7(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5886
_cell_measurement_theta_min     2.8
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     295(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.783
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     920
_exptl_absorpt_coefficient_mu     1.766
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.628
_exptl_absorpt_correction_T_max     0.750
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(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 R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     7912
_diffrn_reflns_av_R_equivalents     0.018
_diffrn_reflns_av_sigmaI/netI     0.015
_diffrn_reflns_theta_min     2.7
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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     1918
_reflns_number_gt     1808
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.023
_refine_ls_R_factor_gt     0.021
_refine_ls_wR_factor_gt     0.053
_refine_ls_wR_factor_ref     0.054
_refine_ls_goodness_of_fit_ref     1.081
_refine_ls_restrained_S_all     1.081
_refine_ls_number_reflns     1918
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0209P)²+2.0364P] 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     0.30
_refine_diff_density_min     -0.22
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0134(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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 0.0000
                         '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 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SIR92 (Altomare et al.,  1993)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    Zn 0.5000 0.71733(3) 0.2500 0.02228(10) Uani d S 1 . . Zn
    S1 0.37183(3) 0.32835(5) 0.05293(3) 0.03481(12) Uani d . 1 . . S
    N1 0.45516(10) 0.52922(14) 0.16024(9) 0.0238(3) Uani d . 1 . . N
    N2 0.37698(11) 0.62134(18) 0.01891(10) 0.0373(3) Uani d . 1 . . N
    H2A 0.3961 0.7127 0.0285 0.056 Uiso d R 1 . . H
    H2B 0.3357 0.6014 -0.0281 0.056 Uiso d R 1 . . H
    N3 0.64785(10) 0.74766(16) 0.19830(9) 0.0271(3) Uani d . 1 . . N
    H3A 0.6760 0.6673 0.1761 0.041 Uiso d R 1 . . H
    H3B 0.6445 0.8100 0.1486 0.041 Uiso d R 1 . . H
    O1 0.56307(8) 0.88290(13) 0.34761(8) 0.0300(2) Uani d . 1 . . O
    O2 0.70924(9) 0.98783(14) 0.39740(8) 0.0342(3) Uani d . 1 . . O
    O1W 0.62155(13) 0.96997(19) 0.58049(11) 0.0597(4) Uani d . 1 . . O
    H1A 0.5571 0.9931 0.5852 0.090 Uiso d R 1 . . H
    H1B 0.6401 0.9832 0.5208 0.090 Uiso d R 1 . . H
    C1 0.47278(11) 0.39244(17) 0.20349(10) 0.0244(3) Uani d . 1 . . C
    C2 0.43515(13) 0.27356(18) 0.15629(12) 0.0318(3) Uani d . 1 . . C
    H2 0.4423 0.1757 0.1766 0.038 Uiso calc R 1 . . H
    C3 0.40309(12) 0.51226(18) 0.07889(11) 0.0265(3) Uani d . 1 . . C
    C4 0.71545(13) 0.8164(2) 0.27111(13) 0.0360(4) Uani d . 1 . . C
    H4A 0.7625 0.8824 0.2407 0.043 Uiso calc R 1 . . H
    H4B 0.7552 0.7394 0.3034 0.043 Uiso calc R 1 . . H
    C5 0.65800(11) 0.90340(17) 0.34356(10) 0.0250(3) Uani d . 1 . . C
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
    Zn 0.02056(14) 0.02147(15) 0.02446(14) 0.000 -0.00306(9) 0.000
    S1 0.0346(2) 0.0353(2) 0.0343(2) -0.00850(17) -0.00265(16) -0.01341(17)
    N1 0.0244(6) 0.0231(6) 0.0234(6) -0.0012(5) -0.0036(5) -0.0025(5)
    N2 0.0414(8) 0.0401(8) 0.0292(7) -0.0059(7) -0.0133(6) 0.0006(6)
    N3 0.0275(7) 0.0290(7) 0.0248(6) -0.0001(5) 0.0011(5) -0.0038(5)
    O1 0.0235(5) 0.0321(6) 0.0344(6) -0.0006(5) 0.0007(4) -0.0096(5)
    O2 0.0332(6) 0.0327(6) 0.0357(6) -0.0029(5) -0.0096(5) -0.0071(5)
    O1W 0.0585(10) 0.0659(11) 0.0558(9) 0.0021(8) 0.0156(8) -0.0077(8)
    C1 0.0207(7) 0.0235(7) 0.0292(8) -0.0002(6) 0.0023(6) -0.0023(6)
    C2 0.0314(8) 0.0254(8) 0.0388(9) -0.0030(6) 0.0023(7) -0.0046(7)
    C3 0.0226(7) 0.0307(8) 0.0261(7) -0.0033(6) 0.0000(6) -0.0064(6)
    C4 0.0223(7) 0.0468(10) 0.0388(9) -0.0021(7) 0.0008(6) -0.0136(8)
    C5 0.0262(7) 0.0224(7) 0.0259(7) 0.0011(6) -0.0046(6) 0.0014(5)
_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
    Zn O1 . 2.1714(11) y
    Zn O1 2_655 2.1714(11) ?
    Zn N1 . 2.1823(13) y
    Zn N1 2_655 2.1823(13) ?
    Zn N3 2_655 2.1185(13) ?
    Zn N3 . 2.1185(13) y
    S1 C2 . 1.7219(19) y
    S1 C3 . 1.7417(17) y
    N1 C1 . 1.3901(19) y
    N1 C3 . 1.3212(19) y
    N2 C3 . 1.333(2) y
    N2 H2A . 0.8692 ?
    N2 H2B . 0.8585 ?
    N3 C4 . 1.467(2) ?
    N3 H3A . 0.8765 ?
    N3 H3B . 0.8990 ?
    O1 C5 . 1.2629(19) ?
    O2 C5 . 1.2516(19) ?
    O1W H1A . 0.8763 ?
    O1W H1B . 0.8952 ?
    C1 C2 . 1.344(2) y
    C1 C1 2_655 1.469(3) y
    C2 H2 . 0.9300 ?
    C4 C5 . 1.514(2) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
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
    N3 Zn N3 2_655 . 165.18(8) ?
    N3 Zn O1 2_655 . 91.32(5) ?
    N3 Zn O1 . . 78.46(5) ?
    N3 Zn O1 2_655 2_655 78.46(5) ?
    N3 Zn O1 . 2_655 91.32(5) ?
    O1 Zn O1 . 2_655 93.25(7) ?
    N3 Zn N1 2_655 . 94.11(5) ?
    N3 Zn N1 . . 97.39(5) ?
    O1 Zn N1 . . 171.33(5) ?
    O1 Zn N1 2_655 . 94.46(5) ?
    N3 Zn N1 2_655 2_655 97.39(5) ?
    N3 Zn N1 . 2_655 94.11(5) ?
    O1 Zn N1 . 2_655 94.46(5) ?
    O1 Zn N1 2_655 2_655 171.33(5) ?
    N1 Zn N1 . 2_655 78.15(7) ?
    C2 S1 C3 . . 89.59(8) ?
    C3 N1 C1 . . 110.51(13) ?
    C3 N1 Zn . . 135.43(11) ?
    C1 N1 Zn . . 113.37(9) ?
    C3 N2 H2A . . 122.3 ?
    C3 N2 H2B . . 118.4 ?
    H2A N2 H2B . . 119.2 ?
    C4 N3 Zn . . 110.40(10) ?
    C4 N3 H3A . . 110.4 ?
    Zn N3 H3A . . 115.0 ?
    C4 N3 H3B . . 107.0 ?
    Zn N3 H3B . . 109.5 ?
    H3A N3 H3B . . 104.1 ?
    C5 O1 Zn . . 114.99(10) ?
    H1A O1W H1B . . 109.9 ?
    C2 C1 N1 . . 115.90(14) ?
    C2 C1 C1 . 2_655 126.76(10) ?
    N1 C1 C1 . 2_655 117.31(8) ?
    C1 C2 S1 . . 110.28(13) ?
    C1 C2 H2 . . 124.9 ?
    S1 C2 H2 . . 124.9 ?
    N1 C3 N2 . . 125.29(15) ?
    N1 C3 S1 . . 113.69(12) ?
    N2 C3 S1 . . 121.00(12) ?
    N3 C4 C5 . . 112.87(13) ?
    N3 C4 H4A . . 109.0 ?
    C5 C4 H4A . . 109.0 ?
    N3 C4 H4B . . 109.0 ?
    C5 C4 H4B . . 109.0 ?
    H4A C4 H4B . . 107.8 ?
    O2 C5 O1 . . 124.57(15) ?
    O2 C5 C4 . . 117.07(14) ?
    O1 C5 C4 . . 118.32(14) ?
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
    _geom_hbond_publ_flag
    O1W H1A O1 5_676 0.88 2.18 2.976(2) 151 y
    O1W H1B O2 . 0.90 2.00 2.878(2) 167 y
    N2 H2A O1 2_655 0.87 2.37 3.098(2) 141 y
    N2 H2B O2 8_465 0.86 2.09 2.9059(19) 159 y
    N3 H3A O2 4_645 0.88 2.47 3.3209(19) 165 y
    N3 H3B O1W 6_575 0.90 2.22 3.051(2) 154 y
data_global
_journal_date_recd_electronic     2005-11-21
_journal_date_accepted     2005-12-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      1
_journal_page_first     m67
_journal_page_last     m68
_journal_paper_category     EM
_journal_coeditor_code     SG6043
_publ_contact_author_name     'Dr. Duan-Jun Xu'
_publ_contact_author_address
;
Department of Chemistry
Zhejiang University
People's Republic of China
Hangzhou 310027
P. R. China
;
_publ_contact_author_email     xudj@mail.hz.zj.cn
_publ_section_title
;\
(2,2'-Diamino-4,4'-bi-1,3-thiazole-κ²N,N')bis(glycinato-\
κ²N,O)zinc(II) dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Bing-Xin Liu'
;
Department of Chemistry
Shanghai University
People's Republic of China
;
    'Jian-Yong Yu'
;
Department of Chemistry
Shanghai University
People's Republic of China
;
    'Duan-Jun Xu'
;
Department of Chemistry
Zhejiang University
People's Republic of China
;
