Phosphasilaferracyclopropane: An Activator of Small Molecules Having Polarized Single, Double, and Aromatic Unsaturated Bonds
Masaaki Okazaki; Kyeong A Jung; Kazuyuki Satoh; Hiroshi Okada; Junpei Naito; Tadahiro Akagi; Hiromi Tobita; Hiroshi Ogino; Journal of the American Chemical Society 126 (2004) 5060–5061; doi:10.1021/ja039704+

data_4112493
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Tohoku University, 
Sendai 980-8578, Japan
;
_publ_contact_author_email       'mokazaki@mail.tains.tohoku.ac.jp '
_publ_contact_author_fax         '81-22-217-6541 '
_publ_contact_author_name        'Masaaki Okazaki'
_publ_contact_author_phone       '81-22-217-6543 '
_publ_section_title
;
 Phosphasilaferracyclopropane: An Activator of Small Molecules Having
 Polarized Single, Double, and Aromatic Unsaturated Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5060
_journal_page_last               5061
_journal_paper_doi               10.1021/ja039704+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C32 H41 Fe N2 O P Si '
_chemical_formula_sum            'C32 H41 Fe N2 O P Si'
_chemical_formula_weight         584.59
_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             'Fri Feb 20 20:53:56 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 91.16(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.934(6)
_cell_length_b                   15.733(5)
_cell_length_c                   17.676(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    423.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      6.8
_cell_volume                     3040(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0308
_diffrn_measured_fraction_theta_max 1.0308
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7346
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        10.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.671
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3323
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3323
_reflns_number_total             7194
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0397042Bsi20040223_060427.cif
_cod_data_source_block           okazaki-okaks
_cod_original_cell_volume        3040(1)
_cod_original_formula_sum        'C32 H41 Fe N2 O P Si '
_cod_database_code               4112493