#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:55:56 +0300 (Wed, 05 May 2021) $
#$Revision: 264926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060421.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_7060421
loop_
_publ_author_name
'Anisimov, Anton A.'
'Temnikov, Maxim N.'
'Krizhanovskiy, Ilya'
'Timoshina, Ekaterina I.'
'Milenin, Sergey A.'
'Peregudov, Alexander S.'
'Dolgushin, Fedor M.'
'Muzafarov, Aziz M.'
_publ_section_title
;
 A thiol--ene click reaction with preservation of the Si--H bond: a new
 approach for the synthesis of functional organosilicon compounds
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5764
_journal_page_last               5769
_journal_paper_doi               10.1039/D1NJ00411E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C27 H34 S3 Si'
_chemical_formula_sum            'C27 H34 S3 Si'
_chemical_formula_weight         482.81
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-30 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.6919(5)
_cell_length_b                   14.6919(5)
_cell_length_c                   6.9649(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.52
_cell_measurement_theta_min      2.77
_cell_volume                     1301.97(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+0.8527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1332
_reflns_number_total             1364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00411e2.cif
_cod_data_source_block           sad
_cod_depositor_comments          'Adding full bibliography for 7060421.cif.'
_cod_original_cell_volume        1301.97(10)
_cod_database_code               7060421
_shelx_shelxl_version_number     2014/7
_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   0.916
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.3333 0.6667 0.65280(16) 0.0155(2) Uani 0.5 3 d S T P . .
H1 H 0.3333 0.6667 0.445(8) 0.024(13) Uiso 0.5 3 d S . P . .
S1 S 0.65558(3) 1.08094(3) 0.7500 0.02427(13) Uani 1 2 d S T P . .
C1 C 0.47194(11) 0.75705(11) 0.7500 0.0235(3) Uani 1 2 d S T P . .
H1A H 0.5213 0.7481 0.6736 0.028 Uiso 0.5 1 d R U P . .
H1B H 0.4759 0.7362 0.8789 0.028 Uiso 0.5 1 d R U P . .
C2 C 0.50408(12) 0.87413(12) 0.7500 0.0273(4) Uani 1 2 d S T P . .
H2A H 0.4754 0.8891 0.8615 0.033 Uiso 1 1 d R U . . .
C3 C 0.62313(11) 0.94445(11) 0.7500 0.0189(3) Uani 1 2 d S T P . .
H3A H 0.6524 0.9303 0.8617 0.023 Uiso 1 1 d R U . . .
C4 C 0.79417(12) 1.15045(12) 0.7500 0.0215(3) Uani 1 2 d S T P . .
C5 C 0.85534(13) 1.10252(14) 0.7500 0.0331(4) Uani 1 2 d S T P . .
H5A H 0.8226 1.0280 0.7500 0.040 Uiso 1 2 calc R U P . .
C6 C 0.96469(14) 1.16386(16) 0.7500 0.0390(5) Uani 1 2 d S T P . .
H6A H 1.0061 1.1307 0.7500 0.047 Uiso 1 2 calc R U P . .
C7 C 1.01342(13) 1.27202(15) 0.7500 0.0346(4) Uani 1 2 d S T P . .
H7A H 1.0879 1.3132 0.7500 0.042 Uiso 1 2 calc R U P . .
C8 C 0.95310(14) 1.32021(13) 0.7500 0.0308(4) Uani 1 2 d S T P . .
H8A H 0.9865 1.3947 0.7500 0.037 Uiso 1 2 calc R U P . .
C9 C 0.84408(13) 1.26044(12) 0.7500 0.0242(3) Uani 1 2 d S T P . .
H9A H 0.8033 1.2942 0.7500 0.029 Uiso 1 2 calc R U P . .
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'
S S 0.1246 0.1234 '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
Si1 Si1 C1 69.29(3) 10_557 3_565 ?
Si1 Si1 C1 69.29(3) 10_557 . ?
C1 Si1 C1 108.21(4) 3_565 . ?
Si1 Si1 C1 69.29(3) 10_557 2_665 ?
C1 Si1 C1 108.20(4) 3_565 2_665 ?
C1 Si1 C1 108.20(4) . 2_665 ?
Si1 Si1 H1 180.00(2) 10_557 . ?
C1 Si1 H1 110.71(4) 3_565 . ?
C1 Si1 H1 110.71(4) . . ?
C1 Si1 H1 110.71(4) 2_665 . ?
C4 S1 C3 103.25(7) . . ?
C2 C1 Si1 113.63(9) . 10_557 ?
C2 C1 Si1 113.63(9) . . ?
Si1 C1 Si1 41.42(7) 10_557 . ?
C2 C1 H1A 108.8 . . ?
Si1 C1 H1A 135.6 10_557 . ?
Si1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Si1 C1 H1B 70.2 10_557 . ?
Si1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.39(12) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.4 . . ?
C2 C3 S1 109.13(10) . . ?
C2 C3 H3A 109.8 . . ?
S1 C3 H3A 109.9 . . ?
C5 C4 C9 119.04(14) . . ?
C5 C4 S1 123.91(12) . . ?
C9 C4 S1 117.05(12) . . ?
C4 C5 C6 119.99(16) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.76(18) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 119.58(16) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 120.50(16) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C4 120.14(16) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
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 Si1 1.354(2) 10_557 ?
Si1 C1 1.9142(14) 3_565 ?
Si1 C1 1.9143(14) . ?
Si1 C1 1.9143(14) 2_665 ?
Si1 H1 1.45(6) . ?
S1 C4 1.7633(15) . ?
S1 C3 1.8145(14) . ?
C1 C2 1.539(2) . ?
C1 Si1 1.9142(14) 10_557 ?
C1 H1A 0.9601 . ?
C1 H1B 0.9600 . ?
C2 C3 1.523(2) . ?
C2 H2A 0.9600 . ?
C3 H3A 0.9600 . ?
C4 C5 1.392(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.395(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
