Structures, Electronic States, and Electroluminescent Properties of a Zinc(II) 2-(2-Hydroxyphenyl)benzothiazolate Complex
Gui Yu; Shiwei Yin; Yunqi Liu; Zhigang Shuai; Daoben Zhu; Journal of the American Chemical Society 125 (2003) 14816–14824; doi:10.1021/ja0371505

data_4114419
_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
_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                84.38(3)
_cell_angle_beta                 78.94(3)
_cell_angle_gamma                83.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4890(19)
_cell_length_b                   9.5687(19)
_cell_length_c                   11.685(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.15
_cell_volume                     1031.1(4)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'RIGAKU RAXIS 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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0663
_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            7016
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.6847
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PSI scan'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0566
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                3876
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0371505si20031006_020722_1.cif
_cod_data_source_block           Nonannealing[Zn(BTZ)2]2
_cod_database_code               4114419