#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/91/2229186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229186
loop_
_publ_author_name
'Suh, Seung Wook'
'Kim, Chong-Hyeak'
'Kim, Inn Hoe'
_publ_section_title
;
 Bis(2-amino-1,3-thiazole-κN³)diazidozinc
;
_journal_coeditor_code           PK2293
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m135
_journal_page_last               m136
_journal_paper_doi               10.1107/S1600536810053766
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N3)2 (C3 H4 N2 S)2]'
_chemical_formula_moiety         'C6 H8 N10 S2 Zn'
_chemical_formula_sum            'C6 H8 N10 S2 Zn'
_chemical_formula_weight         349.71
_chemical_name_systematic
;
Bis(2-amino-1,3-thiazole-κN³)diazidozinc
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.489(9)
_cell_angle_beta                 100.660(10)
_cell_angle_gamma                96.885(9)
_cell_formula_units_Z            2
_cell_length_a                   8.0960(10)
_cell_length_b                   8.4004(8)
_cell_length_c                   10.0660(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.57
_cell_measurement_theta_min      4.74
_cell_volume                     661.48(13)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3352
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            dark_yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      1.76
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.0118(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2544
_reflns_number_total             2747
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2293.cif
_cod_data_source_block           I
_cod_original_cell_volume        661.50(10)
_cod_database_code               2229186
_cod_database_fobs_code          2229186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn Zn 0.22961(3) 0.28874(3) 0.27010(2) 0.03913(10) Uani d . 1 . .
N N1 0.3512(3) 0.4038(3) 0.1481(2) 0.0578(5) Uani d . 1 . .
N N2 0.3327(3) 0.3684(2) 0.0289(2) 0.0479(4) Uani d . 1 . .
N N3 0.3184(4) 0.3406(3) -0.0866(2) 0.0758(8) Uani d . 1 . .
N N4 0.3014(3) 0.1005(2) 0.3536(2) 0.0496(5) Uani d . 1 . .
N N5 0.4122(3) 0.0255(2) 0.32922(19) 0.0475(5) Uani d . 1 . .
N N6 0.5156(3) -0.0496(3) 0.3098(3) 0.0689(6) Uani d . 1 . .
S S11 0.28221(10) 0.65810(8) 0.64496(7) 0.05854(18) Uani d . 1 . .
C C12 0.2849(3) 0.4728(3) 0.5514(2) 0.0407(4) Uani d . 1 . .
N N13 0.2265(3) 0.4669(2) 0.41986(18) 0.0434(4) Uani d . 1 . .
C C14 0.1766(4) 0.6139(3) 0.3920(3) 0.0646(7) Uani d . 1 . .
H H14A 0.1319 0.6314 0.3038 0.077 Uiso calc R 1 . .
C C15 0.1962(4) 0.7276(3) 0.4978(3) 0.0655(7) Uani d . 1 . .
H H15 0.1674 0.8310 0.4931 0.079 Uiso calc R 1 . .
N N16 0.3412(3) 0.3506(3) 0.6102(2) 0.0649(6) Uani d . 1 . .
H H16A 0.3410 0.2596 0.5614 0.078 Uiso calc R 1 . .
H H16B 0.3779 0.3623 0.6970 0.078 Uiso calc R 1 . .
S S21 -0.28571(8) 0.04332(9) 0.02647(7) 0.05992(18) Uani d . 1 . .
C C22 -0.0995(3) 0.0694(3) 0.1466(2) 0.0424(5) Uani d . 1 . .
N N23 -0.0062(2) 0.2108(2) 0.15549(18) 0.0408(4) Uani d . 1 . .
C C24 -0.0868(3) 0.3032(3) 0.0654(3) 0.0561(6) Uani d . 1 . .
H H24A -0.0395 0.4079 0.0589 0.067 Uiso calc R 1 . .
C C25 -0.2352(4) 0.2348(3) -0.0113(3) 0.0616(7) Uani d . 1 . .
H H25 -0.3018 0.2835 -0.0760 0.074 Uiso calc R 1 . .
N N26 -0.0579(3) -0.0446(3) 0.2244(3) 0.0672(7) Uani d . 1 . .
H H26A 0.0349 -0.0273 0.2847 0.081 Uiso calc R 1 . .
H H26B -0.1241 -0.1351 0.2141 0.081 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Zn N1 . . 124.47(10) ?
N4 Zn N13 . . 108.49(8) ?
N1 Zn N13 . . 102.24(8) ?
N4 Zn N23 . . 105.71(8) ?
N1 Zn N23 . . 104.23(8) ?
N13 Zn N23 . . 111.56(8) ?
N2 N1 Zn . . 125.88(17) ?
N3 N2 N1 . . 177.1(2) ?
N5 N4 Zn . . 127.06(17) ?
N6 N5 N4 . . 177.2(3) ?
C15 S11 C12 . . 89.52(12) ?
N13 C12 N16 . . 124.6(2) ?
N13 C12 S11 . . 113.59(17) ?
N16 C12 S11 . . 121.83(17) ?
C12 N13 C14 . . 110.16(19) ?
C12 N13 Zn . . 127.78(16) ?
C14 N13 Zn . . 121.67(16) ?
C15 C14 N13 . . 116.3(2) ?
C15 C14 H14A . . 121.9 ?
N13 C14 H14A . . 121.9 ?
C14 C15 S11 . . 110.5(2) ?
C14 C15 H15 . . 124.8 ?
S11 C15 H15 . . 124.8 ?
C12 N16 H16A . . 120.0 ?
C12 N16 H16B . . 120.0 ?
H16A N16 H16B . . 120.0 ?
C25 S21 C22 . . 89.76(12) ?
N23 C22 N26 . . 124.1(2) ?
N23 C22 S21 . . 113.83(17) ?
N26 C22 S21 . . 122.09(18) ?
C22 N23 C24 . . 110.0(2) ?
C22 N23 Zn . . 127.90(15) ?
C24 N23 Zn . . 121.96(16) ?
C25 C24 N23 . . 116.5(2) ?
C25 C24 H24A . . 121.7 ?
N23 C24 H24A . . 121.7 ?
C24 C25 S21 . . 109.9(2) ?
C24 C25 H25 . . 125.1 ?
S21 C25 H25 . . 125.1 ?
C22 N26 H26A . . 120.0 ?
C22 N26 H26B . . 120.0 ?
H26A N26 H26B . . 120.0 ?
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 N4 . 1.9711(19) ?
Zn N1 . 1.974(2) ?
Zn N13 . 2.0066(18) ?
Zn N23 . 2.0292(18) ?
N1 N2 . 1.181(3) ?
N2 N3 . 1.140(3) ?
N4 N5 . 1.202(3) ?
N5 N6 . 1.138(3) ?
S11 C15 . 1.712(3) ?
S11 C12 . 1.730(2) ?
C12 N13 . 1.314(3) ?
C12 N16 . 1.327(3) ?
N13 C14 . 1.386(3) ?
C14 C15 . 1.320(4) ?
C14 H14A . 0.9300 ?
C15 H15 . 0.9300 ?
N16 H16A . 0.8600 ?
N16 H16B . 0.8600 ?
S21 C25 . 1.714(3) ?
S21 C22 . 1.723(2) ?
C22 N23 . 1.313(3) ?
C22 N26 . 1.339(3) ?
N23 C24 . 1.384(3) ?
C24 C25 . 1.326(4) ?
C24 H24A . 0.9300 ?
C25 H25 . 0.9300 ?
N26 H26A . 0.8600 ?
N26 H26B . 0.8600 ?
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
N16 H16A N4 . 0.86 2.30 3.080(3) 151 y
N16 H16A N6 2_656 0.86 2.57 3.033(3) 115 y
N16 H16B N3 1_556 0.86 2.34 3.102(3) 148 y
N26 H26A N4 . 0.86 2.24 3.005(3) 148 y
N26 H26B N3 2 0.86 2.28 3.071(3) 153 y
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
N4 Zn N1 N2 . . . . 86.1(3) ?
N13 Zn N1 N2 . . . . -151.0(2) ?
N23 Zn N1 N2 . . . . -34.7(3) ?
Zn N1 N2 N3 . . . . 164(6) ?
N1 Zn N4 N5 . . . . -8.6(2) ?
N13 Zn N4 N5 . . . . -128.7(2) ?
N23 Zn N4 N5 . . . . 111.6(2) ?
Zn N4 N5 N6 . . . . -18E1(10) ?
C15 S11 C12 N13 . . . . 0.5(2) ?
C15 S11 C12 N16 . . . . -179.4(2) ?
N16 C12 N13 C14 . . . . 179.5(3) ?
S11 C12 N13 C14 . . . . -0.4(3) ?
N16 C12 N13 Zn . . . . -7.8(4) ?
S11 C12 N13 Zn . . . . 172.39(11) ?
N4 Zn N13 C12 . . . . 9.6(2) ?
N1 Zn N13 C12 . . . . -123.5(2) ?
N23 Zn N13 C12 . . . . 125.6(2) ?
N4 Zn N13 C14 . . . . -178.4(2) ?
N1 Zn N13 C14 . . . . 48.5(2) ?
N23 Zn N13 C14 . . . . -62.3(2) ?
C12 N13 C14 C15 . . . . 0.0(4) ?
Zn N13 C14 C15 . . . . -173.3(2) ?
N13 C14 C15 S11 . . . . 0.3(4) ?
C12 S11 C15 C14 . . . . -0.4(3) ?
C25 S21 C22 N23 . . . . -0.86(19) ?
C25 S21 C22 N26 . . . . 178.0(2) ?
N26 C22 N23 C24 . . . . -177.6(2) ?
S21 C22 N23 C24 . . . . 1.2(3) ?
N26 C22 N23 Zn . . . . 6.5(3) ?
S21 C22 N23 Zn . . . . -174.66(10) ?
N4 Zn N23 C22 . . . . 5.3(2) ?
N1 Zn N23 C22 . . . . 138.0(2) ?
N13 Zn N23 C22 . . . . -112.44(19) ?
N4 Zn N23 C24 . . . . -170.06(19) ?
N1 Zn N23 C24 . . . . -37.4(2) ?
N13 Zn N23 C24 . . . . 72.2(2) ?
C22 N23 C24 C25 . . . . -1.0(3) ?
Zn N23 C24 C25 . . . . 175.2(2) ?
N23 C24 C25 S21 . . . . 0.3(3) ?
C22 S21 C25 C24 . . . . 0.3(2) ?
