Crystal Structure of a Novel Diyne, 1,4-Bis(4-((Z)-1-phenyl-2-(trimethylsilyl)vinyl)phenyl)buta-1,3-diyne
ANZAI, Fumiaki; KATAISHI, Takumi; NAKANO, Taichi; HIRAYAMA, Mieko; HIRAYAMA, Noriaki; X-ray Structure Analysis Online 25 (2009) 63–; doi:10.2116/xraystruct.25.63

data_1551816
_publ_section_title
;
 Crystal Structure of a Novel Diyne,
 1,4-Bis(4-((Z)-1-phenyl-2-(trimethylsilyl)vinyl)phenyl)buta-1,3-diyne
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              63
_journal_paper_doi               10.2116/xraystruct.25.63
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C38 H38 Si2 '
_chemical_formula_sum            'C38 H38 Si2'
_chemical_formula_weight         550.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.982(4)
_cell_angle_beta                 89.783(4)
_cell_angle_gamma                89.990(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6324(6)
_cell_length_b                   6.8543(5)
_cell_length_c                   27.610(2)
_cell_measurement_reflns_used    6585
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     1633.6(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.539
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3222
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         68.19
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             588.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     402
_refine_ls_number_reflns         3176
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2540
_reflns_number_total             3178
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_63_1.cif
_cod_data_source_block           diyne
_cod_original_formula_sum        'C38 H38 Si2 '
_cod_database_code               1551816