Synthesis of Dithienobismoles as Novel Phosphorescence Materials
Ohshita, Joji; Matsui, Shigenori; Yamamoto, Roh; Mizumo, Tomonobu; Ooyama, Yousuke; Harima, Yutaka; Murafuji, Toshihiro; Tao, Keisuke; Kuramochi, Yusuke; Kaikoh, Takashi; Higashimura, Hideyuki; Organometallics 29 (2010) 3239–; doi:10.1021/om100560n

data_4066652
_publ_section_title
;
 Synthesis of Dithienobismoles as Novel Phosphorescence Materials
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3239
_journal_paper_doi               10.1021/om100560n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C22 H13 Bi S2 '
_chemical_formula_sum            'C22 H13 Bi S2'
_chemical_formula_weight         550.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.2419(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.3723(13)
_cell_length_b                   5.1602(4)
_cell_length_c                   19.2084(12)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1813.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    9.936
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.11
_refine_diff_density_min         -2.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     239
_refine_ls_number_reflns         7910
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                7827
_reflns_number_total             4141
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100560n_si_003.cif
_cod_data_source_block           '_DBTBi'
_cod_original_formula_sum        'C22 H13 Bi S2 '
_cod_database_code               4066652