Reactivity Control of an Allylsilane Bearing a 2-(Phenylazo)phenyl Group by Photoswitching of the Coordination Number of Silicon
Naokazu Kano; Masaki Yamamura; Takayuki Kawashima; Journal of the American Chemical Society 126 (2004) 6250–6251; doi:10.1021/ja037404m

data_4112581
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science,
The University of Tokyo,
7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan
;
_publ_contact_author_email       takayuki@chem..s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-5800-6899
_publ_contact_author_name        'Takayuki Kawashima'
_publ_contact_author_phone       +81-5800-6899
_publ_section_title
;
 Reactivity Control of an Allylsilane Bearing a 2-(Phenylazo)phenyl Group
 by Photoswitching of the Coordination Number of Silicon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6250
_journal_page_last               6251
_journal_paper_doi               10.1021/ja037404m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C15 H14 F2 N2 Si'
_chemical_formula_sum            'C15 H14 F2 N2 Si'
_chemical_formula_weight         288.37
_chemical_melting_point          311
_chemical_name_common
;
difluoro[2-(phenylazo)phenyl]-2-propenylsilane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.203(18)
_cell_angle_beta                 87.53(3)
_cell_angle_gamma                75.58(2)
_cell_formula_units_Z            2
_cell_length_a                   7.192(4)
_cell_length_b                   9.719(5)
_cell_length_c                   10.504(6)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.7
_cell_volume                     684.0(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        YadokariXG
_computing_molecular_graphics    'ORTEP-III ver. 1.0.3'
_computing_publication_material  YadokariXG
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5315
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.40
_diffrn_standards_number         10504
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2608
_reflns_number_total             2964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037404msi20030719_090448.cif
_cod_data_source_block           allylsilane
_cod_original_cell_volume        684.0(6)
_cod_database_code               4112581