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_4112492
_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         81-22-217-6543
_publ_contact_author_name        'Masaaki Okazaki'
_publ_contact_author_phone       81-22-217-6541
_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         'C28 H31 Fe O2 P Si '
_chemical_formula_sum            'C28 H31 Fe O2 P Si'
_chemical_formula_weight         514.46
_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 18:13:24 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.806(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.480(1)
_cell_length_b                   11.1441(9)
_cell_length_c                   25.933(3)
_cell_measurement_reflns_used    12673
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2720.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9904
_diffrn_measured_fraction_theta_max 0.9904
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21469
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4505
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4505
_reflns_number_total             6173
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0397042Bsi20040223_060407.cif
_cod_data_source_block           1
_cod_original_cell_volume        2720.3(5)
_cod_original_formula_sum        'C28 H31 Fe O2 P Si '
_cod_database_code               4112492