A self-hydrosilylation of phosphanylhydrosilylalkynes promoted by B(C6F5)3? An experimental and mechanistic study
Huang, Yanting; Wang, Xiaoping; Li, Yan; Yang, Ming-Chung; Su, Ming-Der; Zhu, Hongping; Chemical Communications  (2019) –; doi:10.1039/C8CC09022J

data_7122864
_publ_section_title
;
 A self-hydrosilylation of phosphanylhydrosilylalkynes promoted by
 B(C6F5)3? An experimental and mechanistic study
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09022J
_journal_year                    2019
_chemical_formula_sum            'C36 H21 B F15 P Si'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-04 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                88.901(2)
_cell_angle_beta                 73.743(3)
_cell_angle_gamma                69.443(4)
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_cell_volume                     1717.94(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0377
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
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_exptl_absorpt_correction_T_min  0.5783
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.671
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'constrained and isotropic'
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0657
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1383P)^2^+1.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5694
_reflns_number_total             6299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09022j2.cif
_cod_data_source_block           hyt-180731
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1717.94(11)
_cod_database_code               7122864
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.578
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_shelx_res_checksum              73688