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_2021429
_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 O2 Se'
_chemical_formula_moiety         'C14 H12 O2 Se'
_chemical_formula_sum            'C14 H12 O2 Se'
_chemical_formula_weight         291.20
_chemical_name_systematic
;
6-Phenyl-6,7-dihydro-5<i>H</i>-2,3-dioxa-2a\l^4^-selenacyclopenta[<i>hi</i>]\
indene
;
_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                 108.328(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8185(4)
_cell_length_b                   17.4773(7)
_cell_length_c                   7.9793(4)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.0525
_cell_measurement_theta_min      2.6836
_cell_volume                     1167.41(10)
_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
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15957
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         41.154
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4025
_exptl_crystal_size_mid          0.2204
_exptl_crystal_size_min          0.1115
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4733
_reflns_number_total             7556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3133sup1.cif
_cod_data_source_block           14
_cod_database_code               2021429
_shelx_hkl_checksum              27921
_shelx_res_checksum              18478
_cod_database_fobs_code 2021429