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_4112796
_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            'C53 H54 B Fe4'
_chemical_formula_weight         925.21
_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 Feb 26 20:15:52 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                97.6408(8)
_cell_angle_beta                 95.5324(8)
_cell_angle_gamma                94.054(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1333(3)
_cell_length_b                   13.0520(3)
_cell_length_c                   16.0867(6)
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2091.38(11)
_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 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_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  0.069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.469
_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         1.16
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja047569asi20040427_062907.cif
_cod_data_source_block           1
_cod_original_cell_volume        2091.4(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C53 H54 B Fe4 '
_cod_database_code               4112796