Synthesis and Properties of Benzofuran-Fused Silole and Germole Derivatives: Reversible Dimerization and Crystal Structures of Monomers and Dimers
Zhang, Fei-Bao; Adachi, Yohei; Ooyama, Yousuke; Ohshita, Joji; Organometallics 35 (2016) 2327–; doi:10.1021/acs.organomet.6b00222

data_4086589
_publ_section_title
;
 Synthesis and Properties of Benzofuran-Fused Silole and Germole
 Derivatives: Reversible Dimerization and Crystal Structures of Monomers
 and Dimers
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2327
_journal_paper_doi               10.1021/acs.organomet.6b00222
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C56 H36 O4 Si2'
_chemical_formula_sum            'C56 H36 O4 Si2'
_chemical_formula_weight         829.07
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.131(7)
_cell_angle_beta                 106.276(7)
_cell_angle_gamma                99.722(7)
_cell_formula_units_Z            1
_cell_length_a                   9.838(3)
_cell_length_b                   10.725(3)
_cell_length_c                   10.786(3)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.04
_cell_volume                     1058.9(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1670
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10103
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.662
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2509
_reflns_number_total             4771
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00222_si_005.cif
_cod_data_source_block           zhang
_cod_depositor_comments
'Adding full bibliography for 4086587--4086590.cif.'
_cod_original_cell_volume        1058.9(6)
_cod_database_code               4086589