Pentacyclic Laddersiloxane
Masafumi Unno; Akiko Suto; Hideyuki Matsumoto; Journal of the American Chemical Society 124 (2002) 1574–1575; doi:10.1021/ja0173876

data_4114647
_publ_contact_author_address
;
    Department of Applied Chemistry, Faculty of engineering, Gunma University,
 kiryu 376-8515, Japan
;
_publ_contact_author_email       ' matumoto@chem.gunma-u.ac.jp '
_publ_contact_author_fax         ' +81-277-30-1291 '
_publ_contact_author_name        ' Hideyuki Matsumoto'
_publ_contact_author_phone       ' +81-277-30-1290 '
_publ_section_title
;
 Pentacyclic Laddersiloxane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1574
_journal_page_last               1575
_journal_paper_doi               10.1021/ja0173876
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C60 H104 O16 Si12 '
_chemical_formula_sum            'C60 H104 O16 Si12'
_chemical_formula_weight         1418.50
_chemical_melting_point          454(1)
_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'
_cell_angle_alpha                90.327(1)
_cell_angle_beta                 102.541(3)
_cell_angle_gamma                97.133(3)
_cell_formula_units_Z            2
_cell_length_a                   14.6572(5)
_cell_length_b                   21.730(1)
_cell_length_c                   12.7694(5)
_cell_measurement_temperature    288.2
_cell_volume                     3937.1(3)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.7130
_diffrn_measured_fraction_theta_max 0.7130
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12998
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12998
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          1.5586
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                11973
_reflns_number_total             12998
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0173876_s2_2.cif
_cod_data_source_block           Pentacyclic_Laddersiloxane_6b
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H104 O16 Si12 '
_cod_database_code               4114647