#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/18/8101890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101890
loop_
_publ_author_name
'Harloff, J.'
'Reinke, H.'
'Köckerling, M.'
'Popowski, E.'
_publ_section_title
;
Crystal structure of 1,1,4,4-tetramethyl-2,2,3,3-tetraphenyl-tetrasilane, 
[(CH₃)₂(H)Si(C₆H₅)₂Si]₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              627
_journal_page_last               628
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[(CH3)2(H)Si(C6H5)2Si]2'
_chemical_formula_structural     '[(CH3)2(H)Si(C6H5)2Si]2'
_chemical_formula_sum            'C28 H34 Si4'
_chemical_formula_weight         482.91
_chemical_melting_point_gt       102
_chemical_melting_point_lt       103
_chemical_name_systematic
1,1,4,4-tetramethyl-2,2,3,3-tetraphenyl-tetrasilane
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.51(1)
_cell_angle_beta                 88.99(2)
_cell_angle_gamma                62.45(1)
_cell_formula_units_Z            2
_cell_length_a                   10.149(2)
_cell_length_b                   10.712(2)
_cell_length_c                   15.148(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.821
_cell_measurement_theta_min      5.362
_cell_volume                     1455.3(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'DIAMOND [8]'
_computing_structure_refinement  'SHELXL-97 [7]'
_computing_structure_solution    'SHELXS-97 [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4311
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.2308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2727
_reflns_number_total             3568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1680.cff
_cod_data_source_block           jh78r3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (77 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.24870(13) 0.29743(11) 0.87821(7) 0.0670(3) Uani 1 2 i d .
Si2 Si 0.20485(10) 0.20813(9) 0.75090(6) 0.0487(3) Uani 1 2 i d .
Si3 Si 0.34090(10) -0.04160(9) 0.76229(6) 0.0500(3) Uani 1 2 i d .
Si4 Si 0.32503(13) -0.13825(11) 0.90549(7) 0.0680(3) Uani 1 2 i d .
C1 C 0.1190(6) 0.2994(5) 0.9662(3) 0.1141(19) Uani 1 2 i d .
H1A H 0.1377 0.3360 1.0178 0.171 Uiso 1 2 i calc R
H1B H 0.1335 0.2051 0.9810 0.171 Uiso 1 2 i calc R
H1C H 0.0185 0.3583 0.9455 0.171 Uiso 1 2 i calc R
C2 C 0.2248(7) 0.4800(5) 0.8541(3) 0.1100(18) Uani 1 2 i d .
H2A H 0.2435 0.5132 0.9071 0.165 Uiso 1 2 i calc R
H2B H 0.1250 0.5412 0.8330 0.165 Uiso 1 2 i calc R
H2C H 0.2935 0.4796 0.8096 0.165 Uiso 1 2 i calc R
C3 C -0.0024(4) 0.2773(3) 0.7429(2) 0.0528(8) Uani 1 2 i d .
C4 C -0.0967(4) 0.4227(4) 0.7400(3) 0.0675(10) Uani 1 2 i d .
H4A H -0.0551 0.4841 0.7379 0.081 Uiso 1 2 i calc R
C5 C -0.2484(5) 0.4776(4) 0.7403(3) 0.0831(13) Uani 1 2 i d .
H5A H -0.3079 0.5747 0.7399 0.100 Uiso 1 2 i calc R
C6 C -0.3121(5) 0.3895(5) 0.7411(3) 0.0936(14) Uani 1 2 i d .
H6A H -0.4149 0.4262 0.7410 0.112 Uiso 1 2 i calc R
C7 C -0.2231(5) 0.2470(5) 0.7421(4) 0.1034(16) Uani 1 2 i d .
H7A H -0.2657 0.1866 0.7422 0.124 Uiso 1 2 i calc R
C8 C -0.0705(4) 0.1923(4) 0.7429(3) 0.0787(12) Uani 1 2 i d .
H8A H -0.0120 0.0950 0.7435 0.094 Uiso 1 2 i calc R
C9 C 0.2688(4) 0.2790(3) 0.6504(2) 0.0514(8) Uani 1 2 i d .
C10 C 0.1824(4) 0.3418(4) 0.5741(2) 0.0645(10) Uani 1 2 i d .
H10A H 0.0863 0.3520 0.5718 0.077 Uiso 1 2 i calc R
C11 C 0.2355(6) 0.3895(4) 0.5014(3) 0.0771(12) Uani 1 2 i d .
H11A H 0.1754 0.4309 0.4510 0.093 Uiso 1 2 i calc R
C12 C 0.3763(6) 0.3761(4) 0.5034(3) 0.0817(13) Uani 1 2 i d .
H12A H 0.4119 0.4082 0.4544 0.098 Uiso 1 2 i calc R
C13 C 0.4637(5) 0.3155(4) 0.5772(3) 0.0788(12) Uani 1 2 i d .
H13A H 0.5596 0.3058 0.5786 0.095 Uiso 1 2 i calc R
C14 C 0.4109(4) 0.2683(4) 0.6505(3) 0.0635(10) Uani 1 2 i d .
H14A H 0.4715 0.2286 0.7008 0.076 Uiso 1 2 i calc R
C15 C 0.2794(4) -0.1190(3) 0.6737(2) 0.0518(8) Uani 1 2 i d .
C16 C 0.2795(4) -0.2485(4) 0.6892(2) 0.0647(10) Uani 1 2 i d .
H16A H 0.3111 -0.2982 0.7443 0.078 Uiso 1 2 i calc R
C17 C 0.2338(5) -0.3053(4) 0.6245(3) 0.0756(12) Uani 1 2 i d .
H17A H 0.2343 -0.3920 0.6366 0.091 Uiso 1 2 i calc R
C18 C 0.1880(4) -0.2349(4) 0.5432(3) 0.0736(11) Uani 1 2 i d .
H18A H 0.1576 -0.2736 0.4999 0.088 Uiso 1 2 i calc R
C19 C 0.1866(5) -0.1077(4) 0.5253(3) 0.0814(12) Uani 1 2 i d .
H19A H 0.1554 -0.0594 0.4698 0.098 Uiso 1 2 i calc R
C20 C 0.2320(5) -0.0504(4) 0.5902(3) 0.0727(11) Uani 1 2 i d .
H20A H 0.2305 0.0365 0.5772 0.087 Uiso 1 2 i calc R
C21 C 0.5416(4) -0.0840(3) 0.7458(2) 0.0517(9) Uani 1 2 i d .
C22 C 0.6096(4) -0.1189(4) 0.6653(3) 0.0696(11) Uani 1 2 i d .
H22A H 0.5560 -0.1240 0.6177 0.083 Uiso 1 2 i calc R
C23 C 0.7570(5) -0.1466(4) 0.6537(3) 0.0841(13) Uani 1 2 i d .
H23A H 0.8006 -0.1697 0.5989 0.101 Uiso 1 2 i calc R
C24 C 0.8371(5) -0.1396(5) 0.7228(4) 0.0881(13) Uani 1 2 i d .
H24A H 0.9356 -0.1586 0.7154 0.106 Uiso 1 2 i calc R
C25 C 0.7724(5) -0.1049(5) 0.8024(3) 0.0906(14) Uani 1 2 i d .
H25A H 0.8267 -0.0992 0.8494 0.109 Uiso 1 2 i calc R
C26 C 0.6267(4) -0.0780(4) 0.8144(3) 0.0725(11) Uani 1 2 i d .
H26A H 0.5847 -0.0552 0.8697 0.087 Uiso 1 2 i calc R
C27 C 0.4745(5) -0.3236(4) 0.9291(3) 0.0925(14) Uani 1 2 i d .
H27A H 0.4635 -0.3580 0.9877 0.139 Uiso 1 2 i calc R
H27B H 0.5699 -0.3256 0.9247 0.139 Uiso 1 2 i calc R
H27C H 0.4669 -0.3824 0.8869 0.139 Uiso 1 2 i calc R
C28 C 0.1400(5) -0.1299(5) 0.9236(3) 0.1111(17) Uani 1 2 i d .
H28A H 0.1373 -0.1698 0.9822 0.167 Uiso 1 2 i calc R
H28B H 0.1223 -0.1824 0.8808 0.167 Uiso 1 2 i calc R
H28C H 0.0645 -0.0332 0.9171 0.167 Uiso 1 2 i calc R
H2 H 0.341(4) -0.056(4) 0.980(2) 0.083(11) Uiso 1 2 i d .
H1 H 0.399(4) 0.207(4) 0.911(2) 0.089(12) Uiso 1 2 i d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C2 108.8(2) . . n
C1 Si1 Si2 110.07(18) . . n
C2 Si1 Si2 111.53(16) . . n
C1 Si1 H1 108.1(14) . . n
C2 Si1 H1 108.6(14) . . n
Si2 Si1 H1 109.6(14) . . n
C3 Si2 C9 109.34(15) . . n
C3 Si2 Si1 105.85(11) . . n
C9 Si2 Si1 109.28(11) . . n
C3 Si2 Si3 113.88(11) . . n
C9 Si2 Si3 108.56(10) . . n
Si1 Si2 Si3 109.85(5) . . n
C15 Si3 C21 109.54(15) . . n
C15 Si3 Si4 111.63(11) . . n
C21 Si3 Si4 107.18(11) . . n
C15 Si3 Si2 111.01(11) . . n
C21 Si3 Si2 105.84(10) . . n
Si4 Si3 Si2 111.39(5) . . n
C28 Si4 C27 110.0(2) . . n
C28 Si4 Si3 111.63(18) . . n
C27 Si4 Si3 112.60(15) . . n
C28 Si4 H2 103.9(13) . . n
C27 Si4 H2 105.0(13) . . n
Si3 Si4 H2 113.2(12) . . n
C8 C3 C4 116.2(3) . . n
C8 C3 Si2 123.8(3) . . n
C4 C3 Si2 119.9(3) . . n
C5 C4 C3 122.1(4) . . n
C6 C5 C4 119.9(4) . . n
C7 C6 C5 119.3(4) . . n
C6 C7 C8 120.5(4) . . n
C3 C8 C7 121.9(4) . . n
C10 C9 C14 116.6(3) . . n
C10 C9 Si2 123.8(3) . . n
C14 C9 Si2 119.6(3) . . n
C11 C10 C9 121.6(4) . . n
C12 C11 C10 120.2(4) . . n
C13 C12 C11 119.7(4) . . n
C12 C13 C14 120.4(4) . . n
C13 C14 C9 121.4(4) . . n
C20 C15 C16 116.5(3) . . n
C20 C15 Si3 122.2(3) . . n
C16 C15 Si3 121.3(3) . . n
C17 C16 C15 121.5(4) . . n
C18 C17 C16 120.3(4) . . n
C17 C18 C19 120.0(4) . . n
C18 C19 C20 119.8(4) . . n
C15 C20 C19 122.0(4) . . n
C22 C21 C26 116.9(3) . . n
C22 C21 Si3 122.1(3) . . n
C26 C21 Si3 121.0(3) . . n
C21 C22 C23 121.4(4) . . n
C24 C23 C22 120.0(4) . . n
C25 C24 C23 119.7(4) . . n
C24 C25 C26 120.6(4) . . n
C25 C26 C21 121.5(4) . . n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.852(5) . n
Si1 C2 1.862(4) . n
Si1 Si2 2.3548(14) . n
Si1 H1 1.45(4) . n
Si2 C3 1.882(3) . n
Si2 C9 1.886(3) . n
Si2 Si3 2.3690(13) . n
Si3 C15 1.887(3) . n
Si3 C21 1.887(3) . n
Si3 Si4 2.3652(15) . n
Si4 C28 1.855(5) . n
Si4 C27 1.869(4) . n
Si4 H2 1.54(3) . n
C3 C8 1.374(5) . n
C3 C4 1.399(5) . n
C4 C5 1.371(5) . n
C5 C6 1.368(6) . n
C6 C7 1.366(6) . n
C7 C8 1.378(5) . n
C9 C10 1.389(5) . n
C9 C14 1.392(5) . n
C10 C11 1.382(5) . n
C11 C12 1.368(6) . n
C12 C13 1.360(6) . n
C13 C14 1.384(5) . n
C15 C20 1.386(5) . n
C15 C16 1.388(5) . n
C16 C17 1.386(5) . n
C17 C18 1.360(6) . n
C18 C19 1.362(6) . n
C19 C20 1.388(5) . n
C21 C22 1.382(5) . n
C21 C26 1.387(5) . n
C22 C23 1.395(5) . n
C23 C24 1.364(6) . n
C24 C25 1.357(6) . n
C25 C26 1.381(6) . n
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Si1 Si2 C3 37.2(2) . . . . n
C2 Si1 Si2 C3 -83.7(2) . . . . n
C1 Si1 Si2 C9 154.8(2) . . . . n
C2 Si1 Si2 C9 33.9(2) . . . . n
C1 Si1 Si2 Si3 -86.18(18) . . . . n
C2 Si1 Si2 Si3 152.9(2) . . . . n
C3 Si2 Si3 C15 49.94(16) . . . . n
C9 Si2 Si3 C15 -72.11(17) . . . . n
Si1 Si2 Si3 C15 168.45(12) . . . . n
C3 Si2 Si3 C21 168.72(16) . . . . n
C9 Si2 Si3 C21 46.67(17) . . . . n
Si1 Si2 Si3 C21 -72.77(13) . . . . n
C3 Si2 Si3 Si4 -75.12(13) . . . . n
C9 Si2 Si3 Si4 162.83(12) . . . . n
Si1 Si2 Si3 Si4 43.39(7) . . . . n
C15 Si3 Si4 C28 -50.7(2) . . . . n
C21 Si3 Si4 C28 -170.7(2) . . . . n
Si2 Si3 Si4 C28 73.97(19) . . . . n
C15 Si3 Si4 C27 73.6(2) . . . . n
C21 Si3 Si4 C27 -46.4(2) . . . . n
Si2 Si3 Si4 C27 -161.72(17) . . . . n
C9 Si2 C3 C8 121.2(3) . . . . n
Si1 Si2 C3 C8 -121.2(3) . . . . n
Si3 Si2 C3 C8 -0.4(4) . . . . n
C9 Si2 C3 C4 -61.4(3) . . . . n
Si1 Si2 C3 C4 56.2(3) . . . . n
Si3 Si2 C3 C4 177.0(2) . . . . n
C8 C3 C4 C5 2.1(6) . . . . n
Si2 C3 C4 C5 -175.4(3) . . . . n
C3 C4 C5 C6 -1.7(7) . . . . n
C4 C5 C6 C7 0.3(8) . . . . n
C5 C6 C7 C8 0.5(8) . . . . n
C4 C3 C8 C7 -1.3(6) . . . . n
Si2 C3 C8 C7 176.1(4) . . . . n
C6 C7 C8 C3 0.1(8) . . . . n
C3 Si2 C9 C10 -14.6(3) . . . . n
Si1 Si2 C9 C10 -130.1(3) . . . . n
Si3 Si2 C9 C10 110.1(3) . . . . n
C3 Si2 C9 C14 165.9(3) . . . . n
Si1 Si2 C9 C14 50.5(3) . . . . n
Si3 Si2 C9 C14 -69.3(3) . . . . n
C14 C9 C10 C11 0.8(5) . . . . n
Si2 C9 C10 C11 -178.6(3) . . . . n
C9 C10 C11 C12 -0.2(6) . . . . n
C10 C11 C12 C13 0.0(6) . . . . n
C11 C12 C13 C14 -0.4(6) . . . . n
C12 C13 C14 C9 1.1(6) . . . . n
C10 C9 C14 C13 -1.3(5) . . . . n
Si2 C9 C14 C13 178.2(3) . . . . n
C21 Si3 C15 C20 -83.2(3) . . . . n
Si4 Si3 C15 C20 158.3(3) . . . . n
Si2 Si3 C15 C20 33.3(3) . . . . n
C21 Si3 C15 C16 96.8(3) . . . . n
Si4 Si3 C15 C16 -21.7(3) . . . . n
Si2 Si3 C15 C16 -146.6(3) . . . . n
C20 C15 C16 C17 -0.3(5) . . . . n
Si3 C15 C16 C17 179.7(3) . . . . n
C15 C16 C17 C18 0.4(6) . . . . n
C16 C17 C18 C19 -0.2(6) . . . . n
C17 C18 C19 C20 0.0(6) . . . . n
C16 C15 C20 C19 0.1(6) . . . . n
Si3 C15 C20 C19 -179.9(3) . . . . n
C18 C19 C20 C15 0.1(7) . . . . n
C15 Si3 C21 C22 21.2(3) . . . . n
Si4 Si3 C21 C22 142.4(3) . . . . n
Si2 Si3 C21 C22 -98.6(3) . . . . n
C15 Si3 C21 C26 -160.4(3) . . . . n
Si4 Si3 C21 C26 -39.2(3) . . . . n
Si2 Si3 C21 C26 79.8(3) . . . . n
C26 C21 C22 C23 0.0(5) . . . . n
Si3 C21 C22 C23 178.4(3) . . . . n
C21 C22 C23 C24 0.1(6) . . . . n
C22 C23 C24 C25 -0.4(7) . . . . n
C23 C24 C25 C26 0.7(7) . . . . n
C24 C25 C26 C21 -0.6(7) . . . . n
C22 C21 C26 C25 0.3(5) . . . . n
Si3 C21 C26 C25 -178.2(3) . . . . n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653890
