Zwitterionic Ladder Stilbenes with Phosphonium and Borate Bridges: Intramolecular Cascade Cyclization and Structure–Photophysical Properties Relationship
Fukazawa, Aiko; Yamaguchi, Eriko; Ito, Emi; Yamada, Hiroshi; Wang, Jian; Irle, Stephan; Yamaguchi, Shigehiro; Organometallics 30 (2011) 3870–; doi:10.1021/om200453w

data_4064963
_publ_section_title
;
 Zwitterionic Ladder Stilbenes with Phosphonium and Borate Bridges:
 Intramolecular Cascade Cyclization and Structure--Photophysical
 Properties Relationship
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3870
_journal_paper_doi               10.1021/om200453w
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C44 H40 B P'
_chemical_formula_sum            'C44 H40 B P'
_chemical_formula_weight         610.54
_chemical_name_common
(2-dimesitylborylphenyl)(2'-diphenylphosphanylphenyl)acetylene
_chemical_name_systematic
; 
(2-dimesitylborylphenyl)(2-diphenylphosphanylphenyl)acetylene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.0966(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.177(3)
_cell_length_b                   12.4963(19)
_cell_length_c                   17.480(3)
_cell_measurement_temperature    123(2)
_cell_volume                     3425.1(10)
_computing_cell_refinement       'CrystalClear 1.3.5. (Rigaku Co.)'
_computing_data_collection       'CrystalClear 1.3.5. (Rigaku Co.)'
_computing_data_reduction        'CrystalClear 1.3.5. (Rigaku Co.)'
_computing_molecular_graphics
'CrystalMaker 8.3.6 (CrystalMaker Software Ltd.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode) with MicroMax-007'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+2.5103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5579
_reflns_number_total             6026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200453w_si_002.cif
_cod_data_source_block           cmpd1c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4064963