(Oligo)aromatic species with one or two conjugated Si[double bond, length as m-dash]Si bonds: near-IR emission of anthracenyl-bridged tetrasiladiene.
Obeid, Naim M.; Klemmer, Lukas; Maus, Daniel; Zimmer, Michael; Jeck, Jonathan; Bejan, Iulia; White, Andrew J. P.; Huch, Volker; Jung, Gregor; Scheschkewitz, David; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00397h

data_7043760
_publ_section_title
;
 (Oligo)aromatic species with one or two conjugated Si[double bond, length
 as m-dash]Si bonds: near-IR emission of anthracenyl-bridged
 tetrasiladiene.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00397h
_journal_year                    2017
_chemical_formula_moiety         'C59 H78 Si2, 0.5(C5 H12), 0.25(C6 H6)'
_chemical_formula_sum            'C63 H85.5 Si2'
_chemical_formula_weight         898.99
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.878(3)
_cell_angle_beta                 101.103(3)
_cell_angle_gamma                96.251(3)
_cell_formula_units_Z            4
_cell_length_a                   14.5999(9)
_cell_length_b                   19.1502(11)
_cell_length_c                   20.8629(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.15
_cell_volume                     5644.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.1924
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66625
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.555
_diffrn_reflns_theta_min         1.003
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1966
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         21894
_refine_ls_number_restraints     976
_refine_ls_restrained_S_all      1.586
_refine_ls_R_factor_all          0.2892
_refine_ls_R_factor_gt           0.2122
_refine_ls_shift/su_max          5.826
_refine_ls_shift/su_mean         0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10155
_reflns_number_total             21894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00397h2.cif
_cod_data_source_block           sh3728
_cod_original_formula_sum        'C63 H85.50 Si2'
_cod_database_code               7043760
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014/6
_shelx_res_checksum              25285