Synthesis and Structure of the First 1,2σ5-Selenaphosphirane
Shohei Sase; Naokazu Kano; Takayuki Kawashima; Journal of the American Chemical Society 124 (2002) 9706–9707; doi:10.1021/ja026107z

data_4115049
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science,
The Universtiy of Tokyo,
7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan
;
_publ_contact_author_email       takayuki@chem..s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-5800-6899
_publ_contact_author_name        'Takayuki Kawashima'
_publ_contact_author_phone       +81-5800-6899
_publ_section_title
;
 Synthesis and Structure of the First 1,2\s5-Selenaphosphirane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9706
_journal_page_last               9707
_journal_paper_doi               10.1021/ja026107z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C18 H15 F6 O P Se '
_chemical_formula_sum            'C18 H15 F6 O P Se'
_chemical_formula_weight         471.24
_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'
_audit_creation_date             2002-02-26
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 109.0760(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.306(2)
_cell_length_b                   8.6454(8)
_cell_length_c                   16.0518(13)
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      1.2
_cell_volume                     1876.3(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15703
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3796
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2768
_reflns_number_total             4059
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja026107z_s2.cif
_cod_data_source_block           '__PSeC-1'
_cod_original_formula_sum        'C18 H15 F6 O P Se '
_cod_database_code               4115049