Hypervalent organoselenium compounds stabilized by intramolecular coordination: synthesis and crystal structures
Venkateshwaran, Krishnan; Deka, Rajesh; Raju, Saravanan; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229618014833

data_2021430
_publ_section_title
;
 Hypervalent organoselenium compounds stabilized by intramolecular
 coordination: synthesis and crystal structures
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014833
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H12 O Se2'
_chemical_formula_moiety         'C14 H12 O Se2'
_chemical_formula_sum            'C14 H12 O Se2'
_chemical_formula_weight         354.16
_chemical_name_systematic
;
5-Phenyl-5,6-dihydro-4<i>H</i>-benzo[<i>c</i>][1,2]oxaselenole-7-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.663(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1083(2)
_cell_length_b                   13.8408(3)
_cell_length_c                   12.5601(4)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      5.8
_cell_volume                     1234.39(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3592
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.204
_diffrn_reflns_theta_min         4.372
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+3.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3210
_reflns_number_total             3592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3133sup1.cif
_cod_data_source_block           15
_cod_database_code               2021430
_cod_database_fobs_code          2021430
_shelx_hkl_checksum              18977
_shelx_res_checksum              42898