Trimethylsilyl Group Assisted Stimuli Response: Self-Assembly of 1,3,6,8-Tetrakis((trimethysilyl)ethynyl)pyrene
Xu, Feng; Nishida, Takanori; Shinohara, Kenta; Peng, Lifen; Takezaki, Makoto; Kamada, Takahiro; Akashi, Haruo; Nakamura, Hiromu; Sugiyama, Kouki; Ohta, Kazuchika; Orita, Akihiro; Otera, Junzo; Organometallics 36 (2017) 556–; doi:10.1021/acs.organomet.6b00781

data_4087129
_publ_section_title
;
 Trimethylsilyl Group Assisted Stimuli Response: Self-Assembly of
 1,3,6,8-Tetrakis((trimethysilyl)ethynyl)pyrene
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              556
_journal_paper_doi               10.1021/acs.organomet.6b00781
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C36 H42 Si4'
_chemical_formula_sum            'C36 H42 Si4'
_chemical_formula_weight         587.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                70.431(9)
_cell_angle_beta                 81.290(12)
_cell_angle_gamma                80.513(13)
_cell_formula_units_Z            1
_cell_length_a                   6.3160(18)
_cell_length_b                   10.023(3)
_cell_length_c                   15.378(5)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.29
_cell_volume                     899.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24980
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             314.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.9802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3691
_reflns_number_total             4113
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00781_si_002.cif
_cod_data_source_block           150210a
_cod_database_code               4087129