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_7052000
_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            '1 Se2S2'
_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_method           SHELXL-97
_cell_angle_alpha                91.773(4)
_cell_angle_beta                 102.912(4)
_cell_angle_gamma                110.758(2)
_cell_formula_units_Z            2
_cell_length_a                   9.579(3)
_cell_length_b                   11.979(4)
_cell_length_c                   12.141(4)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.35
_cell_volume                     1260.5(7)
_computing_cell_refinement       'Crystal Clear'
_computing_data_collection       'Crystal Clear'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.5093
_exptl_absorpt_correction_T_min  0.3341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                3971
_reflns_number_total             4329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805678a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               7052000