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_7051592
_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         '2(C12 H12 O2 Se2), 5(H2 O)'
_chemical_formula_sum            'C12 H17 O4.5 Se2'
_chemical_formula_weight         391.18
_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                 117.329(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.549(9)
_cell_length_b                   5.8653(18)
_cell_length_c                   20.850(8)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.24
_cell_volume                     2775.7(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'Crystal Clear'
_computing_molecular_graphics    yadokari-XG
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10693
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.336
_exptl_absorpt_correction_T_max  0.3489
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.3206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                2333
_reflns_number_total             2435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809763a.txt
_cod_data_source_block           1OO
_cod_original_cell_volume        2775.6(16)
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H17 O4.50 Se2'
_cod_database_code               7051592