Isolation, Characterization, and Reaction of Activated Iodosylbenzene Monomer Hydroxy(phenyl)iodonium Ion with Hypervalent Bonding: Supramolecular Complex PhI+OH.18-Crown-6 with Secondary I...O Interactions
Masahito Ochiai; Kazunori Miyamoto; Motoo Shiro; Tomoyuki Ozawa; Kentaro Yamaguchi; Journal of the American Chemical Society 125 (2003) 13006–13007; doi:10.1021/ja0377899

data_4114303
_publ_section_title
;
 Isolation, Characterization, and Reaction of Activated Iodosylbenzene
 Monomer Hydroxy(phenyl)iodonium Ion with Hypervalent Bonding:
 Supramolecular Complex PhI+OH.18-Crown-6 with Secondary I...O
 Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13006
_journal_page_last               13007
_journal_paper_doi               10.1021/ja0377899
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C18 H30 I O7, B F4'
_chemical_formula_sum            'C18 H30 B F4 I O7'
_chemical_formula_weight         572.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jan 30 08:42:51 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                119.27(2)
_cell_angle_beta                 112.33(2)
_cell_angle_gamma                83.36(2)
_cell_formula_units_Z            2
_cell_length_a                   9.409(2)
_cell_length_b                   11.449(3)
_cell_length_c                   13.198(3)
_cell_measurement_reflns_used    10898
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.2
_cell_volume                     1142.9(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'PATTY (Beurskens, 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9637
_diffrn_measured_fraction_theta_max 0.9637
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11705
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6428
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                5588
_reflns_number_total             6428
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0377899si20030806_104041.cif
_cod_data_source_block           General
_cod_original_cell_volume        1142.9(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H30 B F4 I O7 '
_cod_database_code               4114303