Highly Efficient Blue Fluorescence from 3,2′-Silylene-Bridged 2-Phenylindoles in the Solid State
Shimizu, Masaki; Mochida, Kenji; Hiyama, Tamejiro; The Journal of Physical Chemistry C 115 (2011) 11265–; doi:10.1021/jp201168x

data_1501697
_publ_contact_author             'Masaki Shimizu'
_publ_section_title
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 Highly Efficient Blue Fluorescence from 3,2&#x2032;-Silylene-Bridged
 2-Phenylindoles in the Solid State
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_journal_issue                   22
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              11265
_journal_paper_doi               10.1021/jp201168x
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C21 H25 N Si'
_chemical_formula_weight         319.51
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_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                107.8020(10)
_cell_angle_beta                 93.422(2)
_cell_angle_gamma                95.478(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7935(9)
_cell_length_b                   11.3034(9)
_cell_length_c                   16.2004(13)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.64
_cell_volume                     1865.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10230
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.821
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6814
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_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0940
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_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/[?^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                4820
_reflns_number_total             6814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp201168x_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 1501697--1501698.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501697