Synthesis and Electronic Spectra of Disilatriptycene Oligomers: Evidence for Electronic Delocalization along the One-Dimensional Arrangement of Bridge-Head Disilanes
Sase, Shohei; Cho, Yoen-Seok; Kawachi, Atsushi; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Tsuji, Hayato; Tamao, Kohei; Organometallics 27 (2008) 5441–; doi:10.1021/om701283e

data_4071129
_publ_section_title
;
 Synthesis and Electronic Spectra of Disilatriptycene Oligomers: Evidence
 for Electronic Delocalization along the One-Dimensional Arrangement of
 Bridge-Head Disilanes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5441
_journal_paper_doi               10.1021/om701283e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C78 H114 O12 Si6'
_chemical_formula_sum            'C78 H114 O12 Si6'
_chemical_formula_weight         1412.23
_chemical_melting_point_gt       573
_chemical_name_common            DSiT-dimer
_chemical_name_systematic
; 
2,2',3,3',6,6',7,7',14,14',15,15'-Dodeca(isopropoxy)-
10,10'-bis(trimethylsilyl)-,9,9'-bi-9,10-disilatriptycyl' 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3209(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2723(2)
_cell_length_b                   11.9096(2)
_cell_length_c                   18.6349(3)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.78
_cell_volume                     4055.18(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Crystal Clear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+4.2680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                5830
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701283e_si_002.cif
_cod_data_source_block           dimer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4055.19(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4071129