The First Stable Heteracyclopropabenzene: Synthesis and Crystal Structure of a Silacyclopropabenzene
Ken Hatano; Norihiro Tokitoh; Nozomi Takagi; Shigeru Nagase; Journal of the American Chemical Society 122 (2000) 4829–4830; doi:10.1021/ja000501k

data_4116002
_publ_contact_author_address
;
    6-10-1 Hakozaki, Higashi-ku, Fukuoka 812*8581, Japan
;
_publ_contact_author_email       ' tokitoh@ms.ifoc.kyushu-u.ac.jp'
_publ_contact_author_fax         ' +81-92(642)2735 '
_publ_contact_author_name        ' Norihiro Tokitoh'
_publ_contact_author_phone       ' +81-92(642)2718 '
_publ_section_title
;
 The First Stable Heteracyclopropabenzene: Synthesis and Crystal Structure
 of a Silacyclopropabenzene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4829
_journal_page_last               4830
_journal_paper_doi               10.1021/ja000501k
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C45 H80 Si7 '
_chemical_formula_sum            'C45 H80 Si7'
_chemical_formula_weight         817.73
_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             'Sat Mar 25 17:13:27 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                95.675(2)
_cell_angle_beta                 107.6040(7)
_cell_angle_gamma                76.798(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9775(4)
_cell_length_b                   22.9899(6)
_cell_length_c                   9.9059(4)
_cell_measurement_reflns_used    14779
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     2529.94(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_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  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22981
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0077
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7598
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0897P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                7598
_reflns_number_total             11383
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja000501k.cif
_cod_data_source_block           sicyprbz
_cod_original_cell_volume        2529.9(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H80 Si7 '
_cod_database_code               4116002