#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:46:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178915 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4114420
loop_
_publ_author_name
'Gui Yu'
'Shiwei Yin'
'Yunqi Liu'
'Zhigang Shuai'
'Daoben Zhu'
_publ_section_title
;
 Structures, Electronic States, and Electroluminescent Properties of a
 Zinc(II) 2-(2-Hydroxyphenyl)benzothiazolate Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14816
_journal_page_last               14824
_journal_paper_doi               10.1021/ja0371505
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C26 H16 N2 O2 S2 Zn'
_chemical_formula_weight         517.90
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.2290(18)
_cell_angle_beta                 79.011(5)
_cell_angle_gamma                83.5380(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5159(5)
_cell_length_b                   9.5888(6)
_cell_length_c                   11.7126(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.03(12)
_computing_cell_refinement       'RAPID AUTO (Rigaku,2001)'
_computing_data_collection       'RAPID AUTO (Rigaku,2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku,2001)'
_computing_molecular_graphics    'SHELXTL (Siemens,1994)'
_computing_publication_material  'SHELXTL (Siemens,1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-axis RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7531
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.6750
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi scan'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0296
_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)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                3651
_reflns_number_total             4668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0371505si20031006_020722_2.cif
_cod_data_source_block           Annealing[Zn(BTZ)2]2
_cod_database_code               4114420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.42833(2) 0.91188(2) 0.420475(19) 0.02700(8) Uani 1 1 d .
S1 S 0.74094(6) 0.49971(6) 0.39860(5) 0.04383(15) Uani 1 1 d .
S2 S -0.02470(6) 0.76012(7) 0.50450(5) 0.04469(15) Uani 1 1 d .
N1 N 0.59739(17) 0.74317(18) 0.37566(14) 0.0308(4) Uani 1 1 d .
N2 N 0.21545(17) 0.86882(18) 0.48923(14) 0.0300(4) Uani 1 1 d .
O1 O 0.51151(14) 0.89467(14) 0.57184(11) 0.0295(3) Uani 1 1 d .
O2 O 0.37069(15) 0.94490(15) 0.26749(12) 0.0354(3) Uani 1 1 d .
C1 C 0.5387(2) 0.7744(2) 0.63531(17) 0.0283(4) Uani 1 1 d .
C2 C 0.5071(2) 0.7688(2) 0.75725(18) 0.0364(5) Uani 1 1 d .
H2A H 0.4678 0.8498 0.7936 0.044 Uiso 1 1 calc R
C3 C 0.5332(2) 0.6454(2) 0.82468(19) 0.0402(5) Uani 1 1 d .
H3A H 0.5105 0.6438 0.9056 0.048 Uiso 1 1 calc R
C4 C 0.5932(3) 0.5237(2) 0.7722(2) 0.0460(6) Uani 1 1 d .
H4A H 0.6118 0.4407 0.8174 0.055 Uiso 1 1 calc R
C5 C 0.6246(2) 0.5275(2) 0.6532(2) 0.0420(5) Uani 1 1 d .
H5A H 0.6649 0.4458 0.6183 0.050 Uiso 1 1 calc R
C6 C 0.5980(2) 0.6509(2) 0.58160(18) 0.0310(4) Uani 1 1 d .
C7 C 0.6348(2) 0.6463(2) 0.45554(18) 0.0319(4) Uani 1 1 d .
C8 C 0.7348(2) 0.5726(2) 0.2589(2) 0.0398(5) Uani 1 1 d .
C9 C 0.7946(2) 0.5157(3) 0.1527(2) 0.0516(7) Uani 1 1 d .
H9A H 0.8453 0.4270 0.1508 0.062 Uiso 1 1 calc R
C10 C 0.7761(3) 0.5946(3) 0.0519(2) 0.0544(7) Uani 1 1 d .
H10A H 0.8124 0.5581 -0.0196 0.065 Uiso 1 1 calc R
C11 C 0.7034(2) 0.7290(3) 0.0549(2) 0.0488(6) Uani 1 1 d .
H11A H 0.6951 0.7821 -0.0149 0.059 Uiso 1 1 calc R
C12 C 0.6436(2) 0.7852(3) 0.15899(19) 0.0397(5) Uani 1 1 d .
H12A H 0.5954 0.8751 0.1599 0.048 Uiso 1 1 calc R
C13 C 0.6566(2) 0.7047(2) 0.26273(18) 0.0340(5) Uani 1 1 d .
C14 C 0.2855(2) 0.8715(2) 0.22823(18) 0.0326(5) Uani 1 1 d .
C15 C 0.3030(3) 0.8609(2) 0.10672(19) 0.0419(5) Uani 1 1 d .
H15A H 0.3753 0.9061 0.0570 0.050 Uiso 1 1 calc R
C16 C 0.2161(3) 0.7855(3) 0.0599(2) 0.0491(6) Uani 1 1 d .
H16A H 0.2318 0.7792 -0.0203 0.059 Uiso 1 1 calc R
C17 C 0.1070(3) 0.7197(3) 0.1300(2) 0.0528(7) Uani 1 1 d .
H17A H 0.0483 0.6695 0.0977 0.063 Uiso 1 1 calc R
C18 C 0.0847(2) 0.7283(3) 0.2483(2) 0.0451(6) Uani 1 1 d .
H18A H 0.0097 0.6841 0.2954 0.054 Uiso 1 1 calc R
C19 C 0.1727(2) 0.8023(2) 0.30055(18) 0.0341(5) Uani 1 1 d .
C20 C 0.1377(2) 0.8150(2) 0.42542(18) 0.0319(5) Uani 1 1 d .
C21 C 0.0133(2) 0.8166(2) 0.63022(19) 0.0380(5) Uani 1 1 d .
C22 C -0.0703(2) 0.8135(3) 0.7418(2) 0.0494(6) Uani 1 1 d .
H22A H -0.1561 0.7715 0.7587 0.059 Uiso 1 1 calc R
C23 C -0.0209(3) 0.8751(3) 0.8263(2) 0.0502(6) Uani 1 1 d .
H23A H -0.0734 0.8727 0.9020 0.060 Uiso 1 1 calc R
C24 C 0.1044(2) 0.9400(3) 0.8005(2) 0.0457(6) Uani 1 1 d .
H24A H 0.1329 0.9843 0.8583 0.055 Uiso 1 1 calc R
C25 C 0.1885(2) 0.9407(2) 0.69092(18) 0.0377(5) Uani 1 1 d .
H25A H 0.2735 0.9841 0.6746 0.045 Uiso 1 1 calc R
C26 C 0.1440(2) 0.8755(2) 0.60526(17) 0.0316(4) Uani 1 1 d .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn O1 97.54(6) . 2_676
O2 Zn O1 172.03(6) . .
O1 Zn O1 76.11(6) 2_676 .
O2 Zn N2 87.24(6) . .
O1 Zn N2 119.72(6) 2_676 .
O1 Zn N2 100.06(6) . .
O2 Zn N1 96.96(6) . .
O1 Zn N1 117.63(6) 2_676 .
O1 Zn N1 82.05(6) . .
N2 Zn N1 121.30(6) . .
C8 S1 C7 90.30(10) . .
C21 S2 C20 90.15(10) . .
C7 N1 C13 111.16(18) . .
C7 N1 Zn 121.42(14) . .
C13 N1 Zn 126.08(14) . .
C20 N2 C26 111.55(17) . .
C20 N2 Zn 120.89(14) . .
C26 N2 Zn 127.16(13) . .
C1 O1 Zn 129.98(11) . 2_676
C1 O1 Zn 125.24(11) . .
Zn O1 Zn 103.89(6) 2_676 .
C14 O2 Zn 125.92(13) . .
O1 C1 C2 120.29(18) . .
O1 C1 C6 121.05(17) . .
C2 C1 C6 118.65(19) . .
C3 C2 C1 121.3(2) . .
C2 C3 C4 120.3(2) . .
C5 C4 C3 119.1(2) . .
C4 C5 C6 122.2(2) . .
C1 C6 C5 118.42(19) . .
C1 C6 C7 122.71(18) . .
C5 C6 C7 118.86(19) . .
N1 C7 C6 127.10(19) . .
N1 C7 S1 114.16(16) . .
C6 C7 S1 118.73(15) . .
C13 C8 C9 121.5(2) . .
C13 C8 S1 109.79(16) . .
C9 C8 S1 128.7(2) . .
C10 C9 C8 118.0(2) . .
C9 C10 C11 120.8(2) . .
C12 C11 C10 121.4(2) . .
C11 C12 C13 118.7(2) . .
C12 C13 C8 119.4(2) . .
C12 C13 N1 126.1(2) . .
C8 C13 N1 114.5(2) . .
O2 C14 C15 119.1(2) . .
O2 C14 C19 123.76(18) . .
C15 C14 C19 117.08(19) . .
C16 C15 C14 121.9(2) . .
C17 C16 C15 120.7(2) . .
C18 C17 C16 119.5(2) . .
C17 C18 C19 121.8(2) . .
C18 C19 C14 118.94(19) . .
C18 C19 C20 119.0(2) . .
C14 C19 C20 121.83(18) . .
N2 C20 C19 126.61(19) . .
N2 C20 S2 113.91(16) . .
C19 C20 S2 119.45(15) . .
C26 C21 C22 121.5(2) . .
C26 C21 S2 109.89(16) . .
C22 C21 S2 128.60(18) . .
C23 C22 C21 117.6(2) . .
C24 C23 C22 121.1(2) . .
C23 C24 C25 121.3(2) . .
C24 C25 C26 118.8(2) . .
C25 C26 C21 119.6(2) . .
C25 C26 N2 125.92(19) . .
C21 C26 N2 114.37(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O2 1.9579(13) .
Zn O1 2.0171(13) 2_676
Zn O1 2.0600(12) .
Zn N2 2.1028(16) .
Zn N1 2.1781(16) .
S1 C8 1.723(2) .
S1 C7 1.748(2) .
S2 C21 1.732(2) .
S2 C20 1.750(2) .
N1 C7 1.320(3) .
N1 C13 1.404(3) .
N2 C20 1.322(2) .
N2 C26 1.403(2) .
O1 C1 1.335(2) .
O1 Zn 2.0171(13) 2_676
O2 C14 1.304(2) .
C1 C2 1.399(3) .
C1 C6 1.408(3) .
C2 C3 1.381(3) .
C3 C4 1.387(3) .
C4 C5 1.367(3) .
C5 C6 1.408(3) .
C6 C7 1.455(3) .
C8 C13 1.396(3) .
C8 C9 1.402(3) .
C9 C10 1.365(4) .
C10 C11 1.393(4) .
C11 C12 1.378(3) .
C12 C13 1.391(3) .
C14 C15 1.414(3) .
C14 C19 1.418(3) .
C15 C16 1.376(3) .
C16 C17 1.367(4) .
C17 C18 1.370(3) .
C18 C19 1.413(3) .
C19 C20 1.451(3) .
C21 C26 1.392(3) .
C21 C22 1.394(3) .
C22 C23 1.380(4) .
C23 C24 1.376(3) .
C24 C25 1.377(3) .
C25 C26 1.388(3) .
