Stepwise Bromination of Two Acetylene Molecules on a Butterfly-Type Tetrairon Core and Reactivity of the Resulting Bromoacetylene Fragment toward Nucleophiles
Masato Takano; Masaaki Okazaki; Hiromi Tobita; Journal of the American Chemical Society 126 (2004) 9190–9191; doi:10.1021/ja047569a

data_4112795
_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
;
 Stepwise Bromination of Two Acetylene Molecules on a Butterfly-Type
 Tetrairon Core and Reactivity of the Resulting Bromoacetylene Fragment
 toward Nucleophiles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9190
_journal_page_last               9191
_journal_paper_doi               10.1021/ja047569a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C30 H20 B Br2 F12 Fe2'
_chemical_formula_weight         890.78
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             'Thu Feb 26 20:36:05 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 102.338(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4977(7)
_cell_length_b                   12.4868(5)
_cell_length_c                   19.579(1)
_cell_measurement_reflns_used    19079
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2984.9(3)
_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 0.9885
_diffrn_measured_fraction_theta_max 0.9885
_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  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25268
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.982
_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         1.90
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.609
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         4293
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0181
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4293
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_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja047569asi20040427_062832.cif
_cod_data_source_block           1
_cod_original_cell_volume        2984.8(3)
_cod_original_formula_sum        'C30 H20 B Br2 F12 Fe2 '
_cod_database_code               4112795