Design, Synthesis, and Characterization of Functionalized Silepins: High Quantum Yield Blue Emitters
Mercier, Lauren G.; Furukawa, Shunsuke; Piers, Warren E.; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Parvez, Masood; Harrington, Ross W.; Clegg, William; Organometallics 30 (2011) 1719–; doi:10.1021/om2000597

data_4064344
_publ_section_title
;
 Design, Synthesis, and Characterization of Functionalized Silepins: High
 Quantum Yield Blue Emitters
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1719
_journal_paper_doi               10.1021/om2000597
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H24 S4 Si'
_chemical_formula_sum            'C32 H24 S4 Si'
_chemical_formula_weight         564.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.411(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4395(12)
_cell_length_b                   6.9038(4)
_cell_length_c                   23.017(2)
_cell_measurement_reflns_used    4539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.1933
_cell_measurement_theta_min      2.0746
_cell_volume                     2708.8(4)
_computing_cell_refinement
;
'Wed Nov 10 08:40:34 2010'
;
_computing_data_collection
;
'Wed Nov 10 08:40:34 2010'
;
_computing_data_reduction
;
'Wed Nov 10 08:40:34 2010'
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'sealed tube with Enhance Ultra optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8324
_diffrn_reflns_theta_full        62.28
_diffrn_reflns_theta_max         62.28
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Nov 10 08:40:34 2010'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0456
_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/[\s^2^(Fo^2^)+(0.0874P)^2^+1.4474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                3470
_reflns_number_total             4177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2000597_si_002.cif
_cod_data_source_block           wp33
_cod_original_cell_volume        2708.8(3)
_cod_database_code               4064344