#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/66/1546676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1546676
loop_
_publ_author_name
'Mizuhata, Yoshiyuki'
'Omatsu, Yamato'
'Tokitoh, Norihiro'
_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
;
Yadokari-XG (Wakita, 2001; Kabuto et al.,  2009),
Mercury (Macrae et al.,  2008)
and CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
Yadokari-XG (Wakita, 2001; Kabuto et al.,  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       ω
_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
;
(MULABS; 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/[σ²(Fo²)+(0.0439P)²+0.4743P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Si Si1 0.62028(5) 0.70739(4) 0.68222(4) 0.02374(12) Uani d 1
Si Si2 0.39667(5) 0.66287(4) 0.52192(4) 0.02298(12) Uani d 1
Si Si3 0.38195(5) 0.51111(4) 0.31623(4) 0.02389(12) Uani d 1
C C1 0.79247(18) 0.80929(17) 0.63994(16) 0.0298(3) Uani d 1
H H1 0.777913 0.756251 0.547308 0.036 Uiso calc 1
H H1A 0.795241 0.904968 0.651480 0.036 Uiso calc 1
C C2 0.94384(19) 0.82874(18) 0.72153(16) 0.0328(4) Uani d 1
H H2 0.962604 0.744968 0.706635 0.039 Uiso calc 1
C C3 1.0536(2) 0.9493(2) 0.81160(18) 0.0437(4) Uani d 1
H H3 1.040539 1.036134 0.830237 0.052 Uiso calc 1
H H3A 1.146668 0.950252 0.858559 0.052 Uiso calc 1
C C4 0.6406(2) 0.82817(18) 0.85323(15) 0.0340(4) Uani d 1
H H4 0.564939 0.771180 0.884893 0.041 Uiso calc 1
H H4A 0.746680 0.858916 0.911725 0.041 Uiso calc 1
C C5 0.6143(2) 0.95884(18) 0.86206(16) 0.0385(4) Uani d 1
H H5 0.509679 0.948784 0.846449 0.046 Uiso calc 1
C C6 0.7207(2) 1.0850(2) 0.88904(19) 0.0476(5) Uani d 1
H H6 0.827075 1.100392 0.905397 0.057 Uiso calc 1
H H6A 0.692275 1.161954 0.892422 0.057 Uiso calc 1
C C7 0.40334(19) 0.84318(16) 0.52689(16) 0.0321(4) Uani d 1
H H7 0.405292 0.901263 0.614148 0.038 Uiso calc 1
H H7A 0.501467 0.895855 0.514069 0.038 Uiso calc 1
C C8 0.2692(2) 0.82944(17) 0.42707(17) 0.0369(4) Uani d 1
H H8 0.272856 0.804777 0.340775 0.044 Uiso calc 1
C C9 0.1460(2) 0.8484(2) 0.4476(2) 0.0471(5) Uani d 1
H H9 0.137296 0.873155 0.532377 0.057 Uiso calc 1
H H9A 0.065728 0.837287 0.377657 0.057 Uiso calc 1
C C10 0.20865(18) 0.57289(16) 0.55145(15) 0.0283(3) Uani d 1
H H10 0.119715 0.562799 0.484119 0.034 Uiso calc 1
H H10A 0.194912 0.475100 0.542961 0.034 Uiso calc 1
C C11 0.20665(19) 0.65531(18) 0.68227(17) 0.0346(4) Uani d 1
H H11 0.220179 0.751764 0.702115 0.041 Uiso calc 1
C C12 0.1882(2) 0.6082(2) 0.77254(18) 0.0476(5) Uani d 1
H H12 0.174187 0.512519 0.757449 0.057 Uiso calc 1
H H12A 0.188669 0.669719 0.853299 0.057 Uiso calc 1
C C13 0.55616(19) 0.59051(17) 0.26470(16) 0.0321(4) Uani d 1
H H13 0.648570 0.589225 0.318371 0.039 Uiso calc 1
H H13A 0.535167 0.527929 0.173060 0.039 Uiso calc 1
C C14 0.5950(2) 0.7412(2) 0.2765(2) 0.0416(4) Uani d 1
H H14 0.638415 0.815402 0.361902 0.050 Uiso calc 1
C C15 0.5749(3) 0.7797(2) 0.1812(2) 0.0544(5) Uani d 1
H H15 0.531764 0.709246 0.093991 0.065 Uiso calc 1
H H15A 0.603140 0.878307 0.198303 0.065 Uiso calc 1
C C16 0.2031(2) 0.48798(18) 0.19265(16) 0.0345(4) Uani d 1
H H16 0.114083 0.466976 0.226362 0.041 Uiso calc 1
H H16A 0.223758 0.579997 0.183665 0.041 Uiso calc 1
C C17 0.1580(2) 0.37190(19) 0.06203(17) 0.0397(4) Uani d 1
H H17 0.105052 0.275635 0.051906 0.048 Uiso calc 1
C C18 0.1842(3) 0.3903(3) -0.0389(2) 0.0637(6) Uani d 1
H H18 0.236804 0.484745 -0.033199 0.076 Uiso calc 1
H H18A 0.151028 0.309423 -0.118898 0.076 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
C1 Si1 C4 . 106.79(8)
C1 Si1 Si2 . 105.58(5)
C4 Si1 Si2 . 113.40(6)
C1 Si1 Si3 2_666 112.49(5)
C4 Si1 Si3 2_666 108.24(5)
Si2 Si1 Si3 2_666 110.35(2)
C10 Si2 C7 . 105.65(7)
C10 Si2 Si1 . 113.07(5)
C7 Si2 Si1 . 108.47(5)
C10 Si2 Si3 . 107.10(5)
C7 Si2 Si3 . 112.04(5)
Si1 Si2 Si3 . 110.46(2)
C13 Si3 C16 . 106.55(8)
C13 Si3 Si2 . 113.06(5)
C16 Si3 Si2 . 107.39(5)
C13 Si3 Si1 2_666 105.61(5)
C16 Si3 Si1 2_666 113.91(6)
Si2 Si3 Si1 2_666 110.38(2)
C2 C1 Si1 . 112.56(11)
C2 C1 H1 . 109.1
Si1 C1 H1 . 109.1
C2 C1 H1A . 109.1
Si1 C1 H1A . 109.1
H1 C1 H1A . 107.8
C3 C2 C1 . 126.54(16)
C3 C2 H2 . 116.7
C1 C2 H2 . 116.7
C2 C3 H3 . 120.0
C2 C3 H3A . 120.0
H3 C3 H3A . 120.0
C5 C4 Si1 . 114.30(12)
C5 C4 H4 . 108.7
Si1 C4 H4 . 108.7
C5 C4 H4A . 108.7
Si1 C4 H4A . 108.7
H4 C4 H4A . 107.6
C6 C5 C4 . 126.23(18)
C6 C5 H5 . 116.9
C4 C5 H5 . 116.9
C5 C6 H6 . 120.0
C5 C6 H6A . 120.0
H6 C6 H6A . 120.0
C8 C7 Si2 . 113.75(11)
C8 C7 H7 . 108.8
Si2 C7 H7 . 108.8
C8 C7 H7A . 108.8
Si2 C7 H7A . 108.8
H7 C7 H7A . 107.7
C9 C8 C7 . 125.87(17)
C9 C8 H8 . 117.1
C7 C8 H8 . 117.1
C8 C9 H9 . 120.0
C8 C9 H9A . 120.0
H9 C9 H9A . 120.0
C11 C10 Si2 . 112.41(11)
C11 C10 H10 . 109.1
Si2 C10 H10 . 109.1
C11 C10 H10A . 109.1
Si2 C10 H10A . 109.1
H10 C10 H10A . 107.9
C12 C11 C10 . 126.47(17)
C12 C11 H11 . 116.8
C10 C11 H11 . 116.8
C11 C12 H12 . 120.0
C11 C12 H12A . 120.0
H12 C12 H12A . 120.0
C14 C13 Si3 . 114.81(11)
C14 C13 H13 . 108.6
Si3 C13 H13 . 108.6
C14 C13 H13A . 108.6
Si3 C13 H13A . 108.6
H13 C13 H13A . 107.5
C15 C14 C13 . 126.06(19)
C15 C14 H14 . 117.0
C13 C14 H14 . 117.0
C14 C15 H15 . 120.0
C14 C15 H15A . 120.0
H15 C15 H15A . 120.0
C17 C16 Si3 . 114.17(12)
C17 C16 H16 . 108.7
Si3 C16 H16 . 108.7
C17 C16 H16A . 108.7
Si3 C16 H16A . 108.7
H16 C16 H16A . 107.6
C18 C17 C16 . 125.72(19)
C18 C17 H17 . 117.1
C16 C17 H17 . 117.1
C17 C18 H18 . 120.0
C17 C18 H18A . 120.0
H18 C18 H18A . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Si1 C1 . 1.8980(16)
Si1 C4 . 1.9089(16)
Si1 Si2 . 2.3500(6)
Si1 Si3 2_666 2.3598(6)
Si2 C10 . 1.8931(15)
Si2 C7 . 1.9100(16)
Si2 Si3 . 2.3511(6)
Si3 C13 . 1.9009(16)
Si3 C16 . 1.9015(17)
C1 C2 . 1.485(2)
C1 H1 . 0.9900
C1 H1A . 0.9900
C2 C3 . 1.304(2)
C2 H2 . 0.9500
C3 H3 . 0.9500
C3 H3A . 0.9500
C4 C5 . 1.491(2)
C4 H4 . 0.9900
C4 H4A . 0.9900
C5 C6 . 1.298(3)
C5 H5 . 0.9500
C6 H6 . 0.9500
C6 H6A . 0.9500
C7 C8 . 1.489(2)
C7 H7 . 0.9900
C7 H7A . 0.9900
C8 C9 . 1.315(3)
C8 H8 . 0.9500
C9 H9 . 0.9500
C9 H9A . 0.9500
C10 C11 . 1.488(2)
C10 H10 . 0.9900
C10 H10A . 0.9900
C11 C12 . 1.306(3)
C11 H11 . 0.9500
C12 H12 . 0.9500
C12 H12A . 0.9500
C13 C14 . 1.499(2)
C13 H13 . 0.9900
C13 H13A . 0.9900
C14 C15 . 1.292(3)
C14 H14 . 0.9500
C15 H15 . 0.9500
C15 H15A . 0.9500
C16 C17 . 1.485(2)
C16 H16 . 0.9900
C16 H16A . 0.9900
C17 C18 . 1.290(3)
C17 H17 . 0.9500
C18 H18 . 0.9500
C18 H18A . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 C11 1_455 1_455 1_555 0.95 2.84 3.622(3) 139.7 yes
C7 H7A C8 1_555 1_555 2_676 0.99 2.82 3.669(2) 144.7 yes
C6 H6A C15 1_555 1_555 2_676 0.95 2.88 3.678(4) 141.8 yes
C16 H16 C12 2_566 2_566 1_555 0.99 2.75 3.684(3) 158.5 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C4 Si1 C1 C2 . 66.90(13)
Si2 Si1 C1 C2 . -172.12(10)
Si3 Si1 C1 C2 2_666 -51.71(12)
Si1 C1 C2 C3 . -109.91(18)
Si1 C4 C5 C6 . -92.8(2)
Si2 C7 C8 C9 . 101.37(18)
C7 Si2 C10 C11 . -63.26(13)
Si1 Si2 C10 C11 . 55.23(12)
Si3 Si2 C10 C11 . 177.14(10)
Si2 C10 C11 C12 . -121.92(18)
Si3 C13 C14 C15 . -109.0(2)
Si3 C16 C17 C18 . -102.9(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139050515
