Extended hypervalent E′⋯E–E⋯E′ 4c–6e (E, E′ = Se, S) interactions: structure, stability and reactivity of 1-(8-PhE′C10H6)EE(C10H6E′Ph-8′)-1′
Nakanishi, Waro; Hayashi, Satoko; Morinaka, Sayuri; Sasamori, Takahiro; Tokitoh, Norihiro; New Journal of Chemistry 32 (2008) 1881–; doi:10.1039/b805678a

data_7052001
_publ_section_title
;
 Extended hypervalent E&#x2032;&#x22EF;E--E&#x22EF;E&#x2032; 4c--6e (E,
 E&#x2032; = Se, S) interactions: structure, stability and reactivity
 of 1-(8-PhE&#x2032;C10H6)EE(C10H6E&#x2032;Ph-8&#x2032;)-1&#x2032;
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1881
_journal_paper_doi               10.1039/b805678a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C32 H22 S2 Se2'
_chemical_formula_sum            'C32 H22 S2 Se2'
_chemical_formula_weight         628.54
_chemical_name_common            2_S2Se2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.9946(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3639(5)
_cell_length_b                   11.9664(4)
_cell_length_c                   19.4789(6)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.39
_cell_volume                     5171.1(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    Yadokari-XG
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23050
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0276P)^2^+1.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3869
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805678a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052001