High solid-state fluorescence in ring-shaped AEE-active tetraphenylsilole derivatives
Yuanjing Cai; Kerim Samedov; Haley Albright; Brian S. Dolinar; Ilia A. Guzei; Rongrong Hu; Chaocan Zhang; Ben Zhong Tang; Robert West; Chem.Commun. 50 (2014) 12714–; doi:10.1039/C4cc06203E

data_7115797
_publ_section_title
;
 High solid-state fluorescence in ring-shaped AEE-active tetraphenylsilole
 derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              12714
_journal_paper_doi               10.1039/C4cc06203E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C60 H52 O4 Si4'
_chemical_formula_weight         949.37
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.117(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.956(8)
_cell_length_b                   28.804(9)
_cell_length_c                   10.023(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5633(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.261
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+5.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1056
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_reflns_number_total             6489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06203e2.cif
_cod_data_source_block           S1
_cod_database_code               7115797
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2013-3
_shelx_res_checksum              74712
_shelx_fab_checksum              91032