Highly luminescent π-conjugated dithienometalloles: photophysical properties and their application in organic light-emitting diodes
Kondo, Ryosuke; Yasuda, Takuma; Yang, Yu Seok; Kim, Jun Yun; Adachi, Chihaya; Journal of Materials Chemistry 22 (2012) 16810–; doi:10.1039/c2jm33526c

data_7208431
_publ_section_title
;
 Highly luminescent \p-conjugated dithienometalloles: photophysical
 properties and their application in organic light-emitting diodes
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              16810
_journal_paper_doi               10.1039/c2jm33526c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C32 H22 Ge S2'
_chemical_formula_sum            'C32 H22 Ge S2'
_chemical_formula_weight         543.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.289(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.822(7)
_cell_length_b                   20.141(7)
_cell_length_c                   6.596(3)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.20
_cell_volume                     2573.0(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15108
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     142
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                2209
_reflns_number_total             2948
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2jm33526c.txt
_cod_data_source_block           sc0930
_cod_original_cell_volume        2573.0(18)
_cod_database_code               7208431