Synthesis, Structure, and Reactions of a Tricoordinate 1,2-Iodoxetane
Takayuki Kawashima; Kazuhisa Hoshiba; Naokazu Kano; Journal of the American Chemical Society 123 (2001) 1507–1508; doi:10.1021/ja003393a

data_4115446
_publ_contact_author_address
;
    Department of Chemistry
    Graduate School of Science
    The University 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         +81-3-5800-6899
_publ_contact_author_name        'Takayuki Kawashima'
_publ_contact_author_phone       +81-3-5841-4338
_publ_section_title
;
 Synthesis, Structure, and Reactions of a Tricoordinate 1,2-Iodoxetane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1507
_journal_page_last               1508
_journal_paper_doi               10.1021/ja003393a
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C8 H F12 I O2 '
_chemical_formula_sum            'C8 H F12 I O2'
_chemical_formula_weight         483.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2000-08-21
_audit_creation_method           'by teXsan for Windows'
_cell_angle_alpha                90
_cell_angle_beta                 98.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.845(2)
_cell_length_b                   17.687(8)
_cell_length_c                   10.888(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1304.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
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_computing_publication_material  'teXsan for Windows version (MSC, 1997-1999)'
_computing_structure_refinement  'teXsan for Windows version (MSC, 1997-1999)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      297.2
_diffrn_measurement_device       'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
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_diffrn_radiation_detector       CCD
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_standards_decay_%        0.00
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.84
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.724
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_threshold_expression     I>-10.00\s(I)
_cod_data_source_file            ja003393a.cif
_cod_data_source_block           '_1,2-Iodoxetane'
_cod_original_cell_volume        1304.4(8)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C8 H F12 I O2 '
_cod_database_code               4115446