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#$Date: 2019-11-17 11:31:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045179.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_7045179
loop_
_publ_author_name
'Żak, P'
'Bołt, M'
'Kubicki, M.'
'Pietraszuk, C.'
_publ_section_title
;
 Highly selective hydrosilylation of olefins and acetylenes by platinum(0)
 complexes bearing bulky N-heterocyclic carbene ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1903
_journal_page_last               1910
_journal_paper_doi               10.1039/c7dt04392a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18 H24 Si2'
_chemical_formula_sum            'C18 H24 Si2'
_chemical_formula_weight         296.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-26 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4325(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.64183(12)
_cell_length_b                   7.04562(13)
_cell_length_c                   19.7073(3)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      76.2510
_cell_measurement_theta_min      4.4870
_cell_volume                     916.41(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3560
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         76.341
_diffrn_reflns_theta_min         4.516
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_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)+(0.0667P)²+0.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1734
_reflns_number_total             1850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04392a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7045178--7045181.cif.'
_cod_database_code               7045179
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Si1 Si 0.15926(5) 0.30356(5) 0.58428(2) 0.05233(19) Uani 1 1 d . .
C1 C -0.00646(18) 0.41220(17) 0.51176(6) 0.0503(3) Uani 1 1 d . .
H1 H -0.1080 0.3357 0.4900 0.060 Uiso 1 1 calc R U
C2 C 0.3105(3) 0.1113(2) 0.54910(10) 0.0837(5) Uani 1 1 d . .
H2A H 0.4022 0.0578 0.5852 0.126 Uiso 1 1 calc R U
H2B H 0.3861 0.1629 0.5147 0.126 Uiso 1 1 calc R U
H2C H 0.2209 0.0141 0.5294 0.126 Uiso 1 1 calc R U
C3 C -0.0001(3) 0.2015(3) 0.64759(10) 0.0850(5) Uani 1 1 d . .
H3A H -0.0778 0.3008 0.6655 0.127 Uiso 1 1 calc R U
H3B H 0.0857 0.1433 0.6842 0.127 Uiso 1 1 calc R U
H3C H -0.0901 0.1079 0.6256 0.127 Uiso 1 1 calc R U
C4 C 0.33147(18) 0.49266(18) 0.62505(6) 0.0506(3) Uani 1 1 d . .
C5 C 0.2762(2) 0.6108(2) 0.67646(7) 0.0621(4) Uani 1 1 d . .
H5 H 0.1494 0.5961 0.6916 0.075 Uiso 1 1 calc R U
C6 C 0.4064(3) 0.7506(3) 0.70574(8) 0.0746(4) Uani 1 1 d . .
H6 H 0.3664 0.8276 0.7401 0.090 Uiso 1 1 calc R U
C7 C 0.5929(3) 0.7748(3) 0.68399(9) 0.0746(4) Uani 1 1 d . .
H7 H 0.6805 0.8671 0.7040 0.090 Uiso 1 1 calc R U
C8 C 0.6504(2) 0.6634(3) 0.63297(9) 0.0740(4) Uani 1 1 d . .
H8 H 0.7764 0.6816 0.6176 0.089 Uiso 1 1 calc R U
C9 C 0.5225(2) 0.5238(2) 0.60401(7) 0.0634(4) Uani 1 1 d . .
H9 H 0.5648 0.4485 0.5695 0.076 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2541 0.3302 '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
C2 Si1 C1 107.99(7) .
C2 Si1 C3 109.72(9) .
C1 Si1 C3 109.84(8) .
C2 Si1 C4 110.30(8) .
C1 Si1 C4 108.38(5) .
C3 Si1 C4 110.55(8) .
C1 C1 Si1 126.41(13) 3_566
C1 C1 H1 116.8 3_566
Si1 C1 H1 116.8 .
Si1 C2 H2A 109.5 .
Si1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Si1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si1 C3 H3A 109.5 .
Si1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
Si1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C5 C4 C9 116.42(13) .
C5 C4 Si1 122.56(10) .
C9 C4 Si1 121.01(10) .
C4 C5 C6 121.47(14) .
C4 C5 H5 119.3 .
C6 C5 H5 119.3 .
C7 C6 C5 120.07(15) .
C7 C6 H6 120.0 .
C5 C6 H6 120.0 .
C8 C7 C6 119.92(16) .
C8 C7 H7 120.0 .
C6 C7 H7 120.0 .
C7 C8 C9 120.29(15) .
C7 C8 H8 119.9 .
C9 C8 H8 119.9 .
C8 C9 C4 121.81(14) .
C8 C9 H9 119.1 .
C4 C9 H9 119.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C2 1.8657(17) .
Si1 C1 1.8676(12) .
Si1 C3 1.8680(18) .
Si1 C4 1.8769(13) .
C1 C1 1.327(2) 3_566
C1 H1 0.9300 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.3919(18) .
C4 C9 1.3958(18) .
C5 C6 1.393(2) .
C5 H5 0.9300 .
C6 C7 1.366(3) .
C6 H6 0.9300 .
C7 C8 1.363(3) .
C7 H7 0.9300 .
C8 C9 1.381(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
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_4
C2 Si1 C1 C1 -113.50(17) 3_566
C3 Si1 C1 C1 126.86(17) 3_566
C4 Si1 C1 C1 5.99(18) 3_566
C2 Si1 C4 C5 -154.75(12) .
C1 Si1 C4 C5 87.22(12) .
C3 Si1 C4 C5 -33.22(13) .
C2 Si1 C4 C9 26.40(13) .
C1 Si1 C4 C9 -91.63(11) .
C3 Si1 C4 C9 147.93(12) .
C9 C4 C5 C6 -0.9(2) .
Si1 C4 C5 C6 -179.76(11) .
C4 C5 C6 C7 0.2(2) .
C5 C6 C7 C8 0.8(3) .
C6 C7 C8 C9 -1.2(3) .
C7 C8 C9 C4 0.6(3) .
C5 C4 C9 C8 0.5(2) .
Si1 C4 C9 C8 179.38(12) .
