How does non-covalent Se⋯SeO interaction stabilize selenoxides at naphthalene 1,8-positions: structural and theoretical investigations
Hayashi, Satoko; Nakanishi, Waro; Furuta, Atsushi; Drabowicz, Jozef; Sasamori, Takahiro; Tokitoh, Norihiro; New Journal of Chemistry 33 (2009) 196–; doi:10.1039/b809763a

data_7051591
_publ_section_title
;
 How does non-covalent Se&#x22EF;Se&#xE001;O interaction stabilize
 selenoxides at naphthalene 1,8-positions: structural and theoretical
 investigations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              196
_journal_paper_doi               10.1039/b809763a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C12 H12 O Se2'
_chemical_formula_sum            'C12 H12 O Se2'
_chemical_formula_weight         330.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.660(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8460(19)
_cell_length_b                   14.473(3)
_cell_length_c                   14.1490(16)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.81
_cell_volume                     1186.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2423
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_T_max  0.3701
_exptl_absorpt_correction_T_min  0.1475
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0230P)^2^+1.5306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1395
_reflns_number_total             2200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809763a.txt
_cod_data_source_block           lLO
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7051591