C(sp3)–F, C(sp2)–F and C(sp3)–H bond activation at silicon(II) center
Swamy, V.S.V.S.N.; Parvin, Nasrina; Vipin Raj, K.; Vanka, Kumar; Sen, Sakya Singha; Chem. Commun.  (2017) –; doi:10.1039/C7CC05145J

data_7120540
_publ_section_title
;
 C(sp3)--F, C(sp2)--F and C(sp3)--H bond activation at silicon(II) center
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05145J
_journal_year                    2017
_chemical_formula_moiety         'C28 H41 F8 N3 Si3'
_chemical_formula_sum            'C28 H41 F8 N3 Si3'
_chemical_formula_weight         655.91
_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-2014/7
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                99.448(6)
_cell_angle_beta                 91.554(6)
_cell_angle_gamma                94.467(6)
_cell_formula_units_Z            2
_cell_length_a                   9.658(2)
_cell_length_b                   9.771(2)
_cell_length_c                   17.351(4)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.38
_cell_volume                     1608.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             688
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_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5670
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+3.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3256
_reflns_number_total             5670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05145j2.cif
_cod_data_source_block           mo_SWAMY_040417_0m_a
_cod_original_cell_volume        1609.0(7)
_cod_database_code               7120540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              14120