#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/32/2223208.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_2223208
loop_
_publ_author_name
'Suh, Seung Wook'
'Kim, Chong-Hyeak'
'Kim, Inn Hoe'
_publ_section_title
;
 Bis(2-aminobenzothiazole-κN¹)bis(thiocyanato-κN)zinc(II)
;
_journal_coeditor_code           TK2521
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1054
_journal_paper_doi               10.1107/S1600536809030931
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (NCS)2 (C7 H6 N2 S)2]'
_chemical_formula_moiety         'C16 H12 N6 S4 Zn'
_chemical_formula_sum            'C16 H12 N6 S4 Zn'
_chemical_formula_weight         481.93
_chemical_name_systematic
;
Bis(2-aminobenzothiazole-κN¹)bis(thiocyanato-κN)zinc(II)
;
_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                97.7350(10)
_cell_angle_beta                 107.3020(10)
_cell_angle_gamma                94.2320(10)
_cell_formula_units_Z            2
_cell_length_a                   8.43790(10)
_cell_length_b                   9.49000(10)
_cell_length_c                   13.3037(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     1000.52(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19351
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                4238
_reflns_number_total             4901
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2521.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223208
_cod_database_fobs_code          2223208
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 0.33334(3) 0.77964(2) 0.744958(17) 0.04196(8) Uani d . 1 . .
S S1 0.11604(9) 0.33772(8) 0.79681(7) 0.0884(3) Uani d . 1 . .
C C1 0.2117(3) 0.4851(2) 0.78611(17) 0.0523(5) Uani d . 1 . .
N N1 0.2812(2) 0.5896(2) 0.77780(16) 0.0613(5) Uani d . 1 . .
S S2 -0.15336(6) 0.99430(6) 0.72597(4) 0.05379(13) Uani d . 1 . .
C C2 0.0121(2) 0.9254(2) 0.72033(14) 0.0431(4) Uani d . 1 . .
N N2 0.1339(2) 0.8781(2) 0.71756(15) 0.0588(5) Uani d . 1 . .
S S11 0.80227(6) 0.93870(7) 1.02664(4) 0.05593(14) Uani d . 1 . .
C C12 0.6289(2) 0.8274(2) 0.94188(15) 0.0439(4) Uani d . 1 . .
N N13 0.52630(18) 0.88677(16) 0.86862(12) 0.0395(3) Uani d . 1 . .
C C14 0.5820(2) 1.0329(2) 0.87934(15) 0.0412(4) Uani d . 1 . .
C C15 0.5032(3) 1.1285(2) 0.81714(17) 0.0511(5) Uani d . 1 . .
H H15A 0.4031 1.0990 0.7625 0.061 Uiso calc R 1 . .
C C16 0.5770(3) 1.2695(2) 0.8383(2) 0.0650(6) Uani d . 1 . .
H H16A 0.5260 1.3349 0.7968 0.078 Uiso calc R 1 . .
C C17 0.7250(4) 1.3142(3) 0.9199(2) 0.0728(7) Uani d . 1 . .
H H17A 0.7721 1.4091 0.9322 0.087 Uiso calc R 1 . .
C C18 0.8037(3) 1.2210(3) 0.9829(2) 0.0666(6) Uani d . 1 . .
H H18A 0.9029 1.2515 1.0381 0.080 Uiso calc R 1 . .
C C19 0.7310(2) 1.0799(2) 0.96185(16) 0.0495(5) Uani d . 1 . .
N N20 0.6088(2) 0.6899(2) 0.95306(15) 0.0591(5) Uani d . 1 . .
H H20A 0.5240 0.6334 0.9106 0.071 Uiso calc R 1 . .
H H20B 0.6807 0.6578 1.0027 0.071 Uiso calc R 1 . .
S S21 0.44673(11) 0.79917(8) 0.43370(5) 0.0764(2) Uani d . 1 . .
C C22 0.3431(3) 0.8192(3) 0.52843(18) 0.0590(5) Uani d . 1 . .
N N23 0.4067(2) 0.76110(17) 0.61379(13) 0.0458(4) Uani d . 1 . .
C C24 0.5455(2) 0.6922(2) 0.60632(16) 0.0468(4) Uani d . 1 . .
C C25 0.6394(3) 0.6195(2) 0.6816(2) 0.0583(5) Uani d . 1 . .
H H25A 0.6128 0.6118 0.7438 0.070 Uiso calc R 1 . .
C C26 0.7738(3) 0.5585(3) 0.6631(3) 0.0790(8) Uani d . 1 . .
H H26A 0.8379 0.5088 0.7131 0.095 Uiso calc R 1 . .
C C27 0.8139(4) 0.5707(4) 0.5707(3) 0.0895(10) Uani d . 1 . .
H H27A 0.9055 0.5296 0.5599 0.107 Uiso calc R 1 . .
C C28 0.7221(4) 0.6415(3) 0.4953(3) 0.0801(8) Uani d . 1 . .
H H28A 0.7495 0.6489 0.4333 0.096 Uiso calc R 1 . .
C C29 0.5858(3) 0.7027(2) 0.51366(18) 0.0580(5) Uani d . 1 . .
N N30 0.2092(3) 0.8888(3) 0.51170(19) 0.0971(9) Uani d . 1 . .
H H30A 0.1575 0.8984 0.5586 0.116 Uiso calc R 1 . .
H H30B 0.1741 0.9243 0.4540 0.116 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
N2 Zn N1 . . 109.42(9) ?
N2 Zn N23 . . 108.31(8) ?
N1 Zn N23 . . 110.24(8) ?
N2 Zn N13 . . 112.85(7) ?
N1 Zn N13 . . 108.15(7) ?
N23 Zn N13 . . 107.85(6) ?
N1 C1 S1 . . 179.1(2) ?
C1 N1 Zn . . 163.33(19) ?
N2 C2 S2 . . 178.5(2) ?
C2 N2 Zn . . 165.33(19) ?
C12 S11 C19 . . 89.28(10) ?
N13 C12 N20 . . 124.72(18) ?
N13 C12 S11 . . 115.89(15) ?
N20 C12 S11 . . 119.39(15) ?
C12 N13 C14 . . 110.52(16) ?
C12 N13 Zn . . 125.21(13) ?
C14 N13 Zn . . 123.77(12) ?
C15 C14 C19 . . 119.82(18) ?
C15 C14 N13 . . 126.06(18) ?
C19 C14 N13 . . 114.12(17) ?
C14 C15 C16 . . 118.4(2) ?
C14 C15 H15A . . 120.8 ?
C16 C15 H15A . . 120.8 ?
C17 C16 C15 . . 121.1(2) ?
C17 C16 H16A . . 119.5 ?
C15 C16 H16A . . 119.5 ?
C18 C17 C16 . . 121.2(2) ?
C18 C17 H17A . . 119.4 ?
C16 C17 H17A . . 119.4 ?
C17 C18 C19 . . 118.0(2) ?
C17 C18 H18A . . 121.0 ?
C19 C18 H18A . . 121.0 ?
C18 C19 C14 . . 121.5(2) ?
C18 C19 S11 . . 128.30(19) ?
C14 C19 S11 . . 110.17(15) ?
C12 N20 H20A . . 120.0 ?
C12 N20 H20B . . 120.0 ?
H20A N20 H20B . . 120.0 ?
C22 S21 C29 . . 89.42(11) ?
N23 C22 N30 . . 124.7(2) ?
N23 C22 S21 . . 115.26(17) ?
N30 C22 S21 . . 119.99(18) ?
C22 N23 C24 . . 111.00(17) ?
C22 N23 Zn . . 126.00(15) ?
C24 N23 Zn . . 122.79(13) ?
C25 C24 C29 . . 120.2(2) ?
C25 C24 N23 . . 125.73(19) ?
C29 C24 N23 . . 114.10(19) ?
C24 C25 C26 . . 118.8(2) ?
C24 C25 H25A . . 120.6 ?
C26 C25 H25A . . 120.6 ?
C25 C26 C27 . . 120.5(3) ?
C25 C26 H26A . . 119.7 ?
C27 C26 H26A . . 119.7 ?
C28 C27 C26 . . 121.4(3) ?
C28 C27 H27A . . 119.3 ?
C26 C27 H27A . . 119.3 ?
C27 C28 C29 . . 118.2(3) ?
C27 C28 H28A . . 120.9 ?
C29 C28 H28A . . 120.9 ?
C24 C29 C28 . . 120.9(3) ?
C24 C29 S21 . . 110.20(16) ?
C28 C29 S21 . . 128.9(2) ?
C22 N30 H30A . . 120.0 ?
C22 N30 H30B . . 120.0 ?
H30A N30 H30B . . 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 N2 . 1.9482(18) ?
Zn N1 . 1.9610(18) ?
Zn N23 . 2.0089(16) ?
Zn N13 . 2.0257(15) ?
S1 C1 . 1.607(2) ?
C1 N1 . 1.150(3) ?
S2 C2 . 1.602(2) ?
C2 N2 . 1.160(3) ?
S11 C12 . 1.731(2) ?
S11 C19 . 1.738(2) ?
C12 N13 . 1.317(2) ?
C12 N20 . 1.337(3) ?
N13 C14 . 1.406(2) ?
C14 C15 . 1.383(3) ?
C14 C19 . 1.396(3) ?
C15 C16 . 1.389(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.382(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.372(4) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.387(3) ?
C18 H18A . 0.9300 ?
N20 H20A . 0.8600 ?
N20 H20B . 0.8600 ?
S21 C22 . 1.733(2) ?
S21 C29 . 1.739(3) ?
C22 N23 . 1.315(3) ?
C22 N30 . 1.328(3) ?
N23 C24 . 1.405(2) ?
C24 C25 . 1.379(3) ?
C24 C29 . 1.387(3) ?
C25 C26 . 1.381(3) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.386(5) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.361(5) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.396(3) ?
C28 H28A . 0.9300 ?
N30 H30A . 0.8600 ?
N30 H30B . 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
N20 H20A N1 . 0.86 2.24 3.027(3) 152 y
N20 H20B S1 2_667 0.86 2.70 3.5015(19) 156 y
N30 H30A N2 . 0.86 2.21 3.002(3) 152 y
N30 H30B S2 2_576 0.86 2.57 3.404(2) 162 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
N2 Zn N1 C1 . . . . 16.6(7) ?
N23 Zn N1 C1 . . . . -102.4(7) ?
N13 Zn N1 C1 . . . . 139.9(7) ?
N1 Zn N2 C2 . . . . 44.1(7) ?
N23 Zn N2 C2 . . . . 164.3(7) ?
N13 Zn N2 C2 . . . . -76.3(7) ?
C19 S11 C12 N13 . . . . 1.57(15) ?
C19 S11 C12 N20 . . . . -179.42(17) ?
N20 C12 N13 C14 . . . . 179.31(18) ?
S11 C12 N13 C14 . . . . -1.7(2) ?
N20 C12 N13 Zn . . . . -8.6(3) ?
S11 C12 N13 Zn . . . . 170.34(8) ?
N2 Zn N13 C12 . . . . 139.20(15) ?
N1 Zn N13 C12 . . . . 18.00(17) ?
N23 Zn N13 C12 . . . . -101.21(15) ?
N2 Zn N13 C14 . . . . -49.73(15) ?
N1 Zn N13 C14 . . . . -170.92(13) ?
N23 Zn N13 C14 . . . . 69.87(14) ?
C12 N13 C14 C15 . . . . -178.80(18) ?
Zn N13 C14 C15 . . . . 9.0(2) ?
C12 N13 C14 C19 . . . . 1.0(2) ?
Zn N13 C14 C19 . . . . -171.23(12) ?
C19 C14 C15 C16 . . . . 0.8(3) ?
N13 C14 C15 C16 . . . . -179.38(18) ?
C14 C15 C16 C17 . . . . -0.5(3) ?
C15 C16 C17 C18 . . . . -0.2(4) ?
C16 C17 C18 C19 . . . . 0.5(4) ?
C17 C18 C19 C14 . . . . -0.1(3) ?
C17 C18 C19 S11 . . . . 179.27(18) ?
C15 C14 C19 C18 . . . . -0.6(3) ?
N13 C14 C19 C18 . . . . 179.61(18) ?
C15 C14 C19 S11 . . . . 179.95(14) ?
N13 C14 C19 S11 . . . . 0.15(19) ?
C12 S11 C19 C18 . . . . 179.7(2) ?
C12 S11 C19 C14 . . . . -0.90(14) ?
C29 S21 C22 N23 . . . . 0.9(2) ?
C29 S21 C22 N30 . . . . -178.9(2) ?
N30 C22 N23 C24 . . . . 178.5(2) ?
S21 C22 N23 C24 . . . . -1.3(3) ?
N30 C22 N23 Zn . . . . -6.6(4) ?
S21 C22 N23 Zn . . . . 173.67(10) ?
N2 Zn N23 C22 . . . . 7.0(2) ?
N1 Zn N23 C22 . . . . 126.68(19) ?
N13 Zn N23 C22 . . . . -115.45(19) ?
N2 Zn N23 C24 . . . . -178.63(14) ?
N1 Zn N23 C24 . . . . -58.93(16) ?
N13 Zn N23 C24 . . . . 58.94(15) ?
C22 N23 C24 C25 . . . . -179.3(2) ?
Zn N23 C24 C25 . . . . 5.6(3) ?
C22 N23 C24 C29 . . . . 1.1(3) ?
Zn N23 C24 C29 . . . . -174.00(14) ?
C29 C24 C25 C26 . . . . 0.3(3) ?
N23 C24 C25 C26 . . . . -179.3(2) ?
C24 C25 C26 C27 . . . . 0.3(4) ?
C25 C26 C27 C28 . . . . -0.6(5) ?
C26 C27 C28 C29 . . . . 0.3(4) ?
C25 C24 C29 C28 . . . . -0.6(3) ?
N23 C24 C29 C28 . . . . 179.0(2) ?
C25 C24 C29 S21 . . . . 179.88(16) ?
N23 C24 C29 S21 . . . . -0.5(2) ?
C27 C28 C29 C24 . . . . 0.3(4) ?
C27 C28 C29 S21 . . . . 179.8(2) ?
C22 S21 C29 C24 . . . . -0.17(17) ?
C22 S21 C29 C28 . . . . -179.7(2) ?
