Synthesis and Properties of 9-Anthryldiphosphene
Sasamori, Takahiro; Tsurusaki, Akihiro; Nagahora, Noriyoshi; Matsuda, Kazunari; Kanemitsu, Yoshihiko; Watanabe, Yasuaki; Furukawa, Yukio; Tokitoh, Norihiro; Chemistry Letters 35 (2006) 1382–; doi:10.1246/cl.2006.1382

data_8000096
_publ_section_title
;
 Synthesis and Properties of 9-Anthryldiphosphene
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1382
_journal_paper_doi               10.1246/cl.2006.1382
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C41 H68 P2 Si6'
_chemical_formula_sum            'C41 H68 P2 Si6'
_chemical_formula_weight         791.43
_chemical_name_common            anthryldiphosphene
_chemical_name_systematic
; 
 9-anthryldiphosphene 
;
_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
_audit_creation_date             2006-08-18
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.0636(18)
_cell_angle_beta                 89.1003(16)
_cell_angle_gamma                86.533(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3648(4)
_cell_length_b                   10.9768(4)
_cell_length_c                   23.3567(11)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.18
_cell_volume                     2360.59(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                5166
_reflns_number_total             8261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-1382sup1.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_Hall     '    -P 1'
_cod_database_code               8000096