Phenylene-bridged cross-conjugated 1,2,3-trisilacyclopentadienes.
Zhao, Hui; Klemmer, Lukas; Cowley, Michael J.; Majumdar, Moumita; Huch, Volker; Zimmer, Michael; Scheschkewitz, David; Chemical communications (Cambridge, England) 54 (2018) 8399–8402; doi:10.1039/c8cc03297a

data_7121881
_publ_section_title
;
 Phenylene-bridged cross-conjugated 1,2,3-trisilacyclopentadienes.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8399
_journal_page_last               8402
_journal_paper_doi               10.1039/c8cc03297a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C74 H102 Si3'
_chemical_formula_sum            'C74 H102 Si3'
_chemical_formula_weight         1075.82
_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
;
2018-04-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.122(5)
_cell_angle_beta                 100.632(10)
_cell_angle_gamma                100.340(10)
_cell_formula_units_Z            4
_cell_length_a                   18.411(4)
_cell_length_b                   20.736(5)
_cell_length_c                   22.030(5)
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      2.55
_cell_volume                     7488(3)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.959
_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  0.1472
_diffrn_reflns_av_unetI/netI     0.2542
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105345
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.021
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         29453
_refine_ls_number_restraints     1056
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.2929
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.827
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3226
_refine_ls_wR_factor_ref         0.3637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10188
_reflns_number_total             29453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03297a2.cif
_cod_data_source_block           sh3605a
_cod_depositor_comments
'Adding full bibliography for 7121879--7121881.cif.'
_cod_database_code               7121881
_shelxl_version_number           2014/6
_shelx_res_checksum              44681