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_7121880
_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         'C130 H190 Si6, C5 H12'
_chemical_formula_sum            'C135 H202 Si6'
_chemical_formula_weight         1993.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                90
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_cell_volume                     13543(16)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      224(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       50
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.003
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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'Re-crystallisation from solvent: Pentane'
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_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9322
_reflns_number_total             13830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03297a2.cif
_cod_data_source_block           sh3843b
_cod_depositor_comments
'Adding full bibliography for 7121879--7121881.cif.'
_cod_original_cell_volume        13542(16)
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_shelx_res_checksum              34367