The strategy to improve thermal and optical properties of diphenylfluoranthene based on silicon-cored derivatives
Wang, Hua; Liang, Yan; Wang, Yike; Xie, Huanling; Feng, Linglong; Lu, Haifeng; Feng, Shengyu; RSC Advances 4 (2014) 17171–; doi:10.1039/c3ra47751g

data_7235341
_publ_section_title
;
 The strategy to improve thermal and optical properties of
 diphenylfluoranthene based on silicon-cored derivatives
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              17171
_journal_paper_doi               10.1039/c3ra47751g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C H Si'
_chemical_formula_weight         41.11
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.774(3)
_cell_angle_beta                 76.306(3)
_cell_angle_gamma                79.437(2)
_cell_formula_units_Z            55
_cell_length_a                   10.7328(18)
_cell_length_b                   14.526(2)
_cell_length_c                   16.453(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2447.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14506
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.8688
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1155
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1752
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra47751g2.cif
_cod_data_source_block           test
_cod_original_cell_volume        2447.7(7)
_cod_database_code               7235341