Dodecaallylhexasilacyclohexane
Mizuhata, Yoshiyuki; Omatsu, Yamato; Tokitoh, Norihiro; IUCrData 2 (2017) x170807–; doi:10.1107/S2414314617008070

data_1546676
_publ_section_title
;
 Dodecaallylhexasilacyclohexane
;
_journal_coeditor_code           WM4048
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170807
_journal_paper_doi               10.1107/S2414314617008070
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C36 H60 Si6'
_chemical_formula_moiety         'C36 H60 Si6'
_chemical_formula_sum            'C36 H60 Si6'
_chemical_formula_weight         661.38
_chemical_name_common
;
Dodecaallylhexasilacyclohexane
;
_chemical_name_systematic
;
1,1,2,2,3,3,4,4,5,5,6,6-Dodecaallylhexasilinane
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                108.617(2)
_cell_angle_beta                 100.558(2)
_cell_angle_gamma                109.4774(12)
_cell_formula_units_Z            1
_cell_length_a                   9.6036(2)
_cell_length_b                   10.8060(3)
_cell_length_c                   11.4686(3)
_cell_measurement_reflns_used    13675
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.248
_cell_measurement_theta_min      2.192
_cell_volume                     1005.91(5)
_computing_cell_refinement
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
CrystalClear (Rigaku, 1999)
;
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009),
Mercury (Macrae <i>et al.</i>,  2008)
and CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.95252
_exptl_absorpt_correction_T_min  0.90236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>MULABS</i>; Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.4743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3398
_reflns_number_total             3630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4048sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1005.90(5)
_cod_database_code               1546676
_cod_database_fobs_code          1546676
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              904
_shelx_res_checksum              45424