Ring-Opening Reaction of Phosphorus-Bridged [1]Ferrocenophane via Ring Slippage from η5- to η1-Cp
Tsutomu Mizuta; Yuki Imamura; Katsuhiko Miyoshi; Journal of the American Chemical Society 125 (2003) 2068–2069; doi:10.1021/ja029297m

data_4113490
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, 
Hiroshima University, 
1-3-1 Kagamiyama, Higashi-Hiroshima 739-8526, JAPAN
;
_publ_contact_author_email       kmiyoshi@mail.sci.hiroshima-u.ac.jp
_publ_contact_author_fax         +81-824-24-0729
_publ_contact_author_name        ' Katsuhiko, Miyoshi'
_publ_contact_author_phone       +81-824-24-7422
_publ_section_title
;
 Ring-Opening Reaction of Phosphorus-Bridged [1]Ferrocenophane via Ring
 Slippage from \h5- to \h1-Cp
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2068
_journal_page_last               2069
_journal_paper_doi               10.1021/ja029297m
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C22 H31 Fe O6 P3 S '
_chemical_formula_sum            'C22 H31 Fe O6 P3 S'
_chemical_formula_weight         572.31
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             'Fri Jul  5 23:29:27 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.6900(1)
_cell_length_b                   60.5050(7)
_cell_length_c                   11.7620(1)
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.9
_cell_volume                     10454.28(17)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  "'MacScience DIP2030 Imaging Plate"
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       79
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3386
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3259
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.0539
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00240|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3224
_reflns_number_total             3267
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029297m-2_s2.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_cell_volume        10454.3(2)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C22 H31 Fe O6 P3 S '
_cod_database_code               4113490