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_1568035
_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 H36 Mn O6, 2(C6 Br3 Mn2 O6), 4(C4 H8 O)'
_chemical_formula_sum            'C44 H68 Br6 Mn5 O22'
_chemical_formula_weight         1703.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                111.740(3)
_cell_angle_beta                 101.903(3)
_cell_angle_gamma                90.098(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9650(7)
_cell_length_b                   11.6978(7)
_cell_length_c                   13.6443(9)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.029
_cell_measurement_theta_min      2.560
_cell_volume                     1584.79(18)
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service V6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0825
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.881
_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    4.819
_exptl_absorpt_correction_T_max  0.5735
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       block
_exptl_crystal_F_000             843
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.340
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0822P)^2^+0.8353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             9245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05959b2.cif
_cod_data_source_block           CEC0111
_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               1568035
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.699
_shelx_res_checksum              26740
_shelx_hkl_checksum              9923