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_7129290
_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         'C50 H42 Cl4 Si2'
_chemical_formula_sum            'C50 H42 Cl4 Si2'
_chemical_formula_weight         840.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 96.424(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.192(2)
_cell_length_b                   8.8346(14)
_cell_length_c                   17.444(2)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4787
_cell_measurement_theta_min      2.5876
_cell_measurement_wavelength     0.71073
_cell_volume                     2173.4(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_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 0.997
_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      0.0396778
_diffrn_orient_matrix_UB_12      0.0005490
_diffrn_orient_matrix_UB_13      -0.0438999
_diffrn_orient_matrix_UB_21      0.0403300
_diffrn_orient_matrix_UB_22      -0.0825817
_diffrn_orient_matrix_UB_23      0.0254417
_diffrn_orient_matrix_UB_31      -0.0427434
_diffrn_orient_matrix_UB_32      -0.0774092
_diffrn_orient_matrix_UB_33      -0.0274530
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.350
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.490
_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    1.285
_exptl_crystal_description       stick
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1573P)^2^+1.7386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4158
_reflns_number_total             4985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc06309j2.cif
_cod_data_source_block           DT462
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129290
_shelx_res_checksum              22985
_shelx_hkl_checksum              62459