Hexa-, Hepta-, and Octacyclic Ladder Polysilanes
Kyushin, Soichiro; Ueta, Yoshinori; Tanaka, Ryoji; Matsumoto, Hideyuki; Chemistry Letters 35 (2006) 182–; doi:10.1246/cl.2006.182

data_8000100
_publ_section_title
;
 Hexa-, Hepta-, and Octacyclic Ladder Polysilanes
;
_journal_issue                   2
_journal_name_full               'Chemistry Letters'
_journal_page_first              182
_journal_paper_doi               10.1246/cl.2006.182
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C60 H140 Si16, C5 H12'
_chemical_formula_sum            'C65 H152 Si16'
_chemical_formula_weight         1383.27
_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                103.002(8)
_cell_angle_beta                 103.312(8)
_cell_angle_gamma                76.488(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1272(9)
_cell_length_b                   20.072(1)
_cell_length_c                   21.295(2)
_cell_measurement_reflns_used    28178
_cell_measurement_temperature    153
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.0
_cell_volume                     4426.0(6)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.11'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24037
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R. Jacobson, private communication, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     705
_refine_ls_number_reflns         16139
_refine_ls_R_factor_gt           0.089
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.246
_reflns_number_gt                10939
_reflns_number_total             16139
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-182sup1.cif
_cod_data_source_block           all-anti-(i-Pr)20Si16+C5H12
_cod_original_cell_volume        4425.8(6)
_cod_database_code               8000100