Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties
Delouche, Thomas; Taifour, Ghizlene; Cordier, Marie; Roisnel, Thierry; Tondelier, Denis -; Manzhi, Payal; Geffroy, Bernard; Le Guennic, Boris; Jacquemin, Denis; Hissler, Muriel -; Bouit, Pierre-Antoine; Chemical Communications  (2021) –; doi:10.1039/D1CC06309J

data_7129291
_publ_section_title
;
 Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and
 Opto-electronic Properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06309J
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62 H44 Si2'
_chemical_formula_sum            'C62 H44 Si2'
_chemical_formula_weight         845.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-06 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                71.598(3)
_cell_angle_beta                 66.440(3)
_cell_angle_gamma                73.259(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7200(11)
_cell_length_b                   14.7321(13)
_cell_length_c                   15.2928(12)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5140
_cell_measurement_theta_min      2.6818
_cell_measurement_wavelength     0.71073
_cell_volume                     2449.0(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0439758
_diffrn_orient_matrix_UB_12      0.0548607
_diffrn_orient_matrix_UB_13      -0.0346516
_diffrn_orient_matrix_UB_21      -0.0693296
_diffrn_orient_matrix_UB_22      0.0455069
_diffrn_orient_matrix_UB_23      0.0330820
_diffrn_orient_matrix_UB_31      0.0296492
_diffrn_orient_matrix_UB_32      -0.0148496
_diffrn_orient_matrix_UB_33      0.0554435
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.092
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+1.8161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9181
_reflns_number_total             11215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc06309j2.cif
_cod_data_source_block           DT471
_cod_database_code               7129291
_shelx_res_checksum              66189
_shelx_hkl_checksum              19304
_shelx_fab_checksum              86970