Selective oxidation of silanes into silanols with water using [MnBr(CO)<sub>5</sub>] as a precatalyst.
Antico, Emanuele; Leutzsch, Markus; Wessel, Niklas; Weyhermüller, Thomas; Werlé, Christophe; Leitner, Walter; Chemical science 14 (2022) 54–60; doi:10.1039/d2sc05959b

data_1568037
_publ_section_title
;
 Selective oxidation of silanes into silanols with water using
 [MnBr(CO)<sub>5</sub>] as a precatalyst.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              54
_journal_page_last               60
_journal_paper_doi               10.1039/d2sc05959b
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C16 H22 O3 Si2'
_chemical_formula_sum            'C16 H22 O3 Si2'
_chemical_formula_weight         318.52
_chemical_name_common            WLG-EA-494-02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX4 v2021.4-1'
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9559(7)
_cell_length_b                   10.4977(6)
_cell_length_c                   28.982(2)
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      30.9790
_cell_measurement_theta_min      2.3999
_cell_volume                     3922.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            112870
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS DIAMOND'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         12536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0613P)^2^+3.5001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10539
_reflns_number_total             12536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05959b2.cif
_cod_data_source_block           CEC0160_85
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568035--1568037.cif.

 Adding full bibliography for 1568035--1568037.cif.
;
_cod_database_code               1568037
_shelx_res_checksum              4488
_shelx_hkl_checksum              9913
_shelx_fab_checksum              3045