Catalytic regeneration of metal-hydrides from their corresponding metal-alkoxides <i>via</i> the hydroboration of carbonates to obtain methanol and diols.
Deka, Hemanta; Ritacco, Ida; Fridman, Natalia; Caporaso, Lucia; Eisen, Moris S.; Chemical science 14 (2023) 8369–8379; doi:10.1039/d3sc01700a

data_1569556
_publ_section_title
;
 Catalytic regeneration of metal-hydrides from their corresponding
 metal-alkoxides <i>via</i> the hydroboration of carbonates to obtain
 methanol and diols.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8369
_journal_page_last               8379
_journal_paper_doi               10.1039/d3sc01700a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C41 H84 N6 Si6 Th, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H91 N6 Si6 Th'
_chemical_formula_weight         1104.80
_chemical_name_common            'Moris703b (Hemanta Deka)'
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.951(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8858(18)
_cell_length_b                   12.2278(11)
_cell_length_c                   24.084(2)
_cell_measurement_reflns_used    10035
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.107
_cell_measurement_theta_min      1.725
_cell_volume                     5663.8(9)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6030
_reflns_number_total             10035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01700a2.cif
_cod_data_source_block           Moris703b
_cod_depositor_comments
'Adding full bibliography for 1569554--1569556.cif.'
_cod_original_cell_volume        5663.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569556
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              50240