Dioxasilepanyl Group as a Versatile Organometallic Unit: Studies in Stability, Reactivity, and Utility
Saito, Hayate; Shimokawa, Jun; Yorimitsu, Hideki; Chemical Science  (2021) –; doi:10.1039/D1SC02083H

data_1563645
_publ_section_title
;
 Dioxasilepanyl Group as a Versatile Organometallic Unit: Studies in
 Stability, Reactivity, and Utility
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02083H
_journal_year                    2021
_chemical_formula_moiety         'C15 H22 Cl2 O2 Si'
_chemical_formula_sum            'C15 H22 Cl2 O2 Si'
_chemical_formula_weight         333.31
_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'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc240gd1
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3456(10)
_cell_length_b                   24.203(4)
_cell_length_c                   8.4795(11)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.5
_cell_measurement_theta_min      31.0
_cell_volume                     1704.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11522
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.422
_diffrn_reflns_theta_min         3.653
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0252
_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/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2892
_reflns_number_total             3109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02083h2.cif
_cod_data_source_block           904201
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563645
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              33460