Multifaceted behavior of a doubly reduced arylborane in B-H-bond activation and hydroboration catalysis.
Prey, Sven E.; Herok, Christoph; Fantuzzi, Felipe; Bolte, Michael; Lerner, Hans-Wolfram; Engels, Bernd; Wagner, Matthias; Chemical science 14 (2023) 849–860; doi:10.1039/d2sc05518j

data_1568181
_publ_section_title
;
 Multifaceted behavior of a doubly reduced arylborane in B-H-bond
 activation and hydroboration catalysis.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              849
_journal_page_last               860
_journal_paper_doi               10.1039/d2sc05518j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H54 B4 Na2 O8'
_chemical_formula_sum            'C32 H54 B4 Na2 O8'
_chemical_formula_weight         655.97
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                84.951(5)
_cell_angle_beta                 81.475(5)
_cell_angle_gamma                62.613(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5043(6)
_cell_length_b                   10.1028(7)
_cell_length_c                   11.4194(8)
_cell_measurement_reflns_used    11702
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      3.2
_cell_volume                     962.59(12)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11702
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.646
_diffrn_reflns_theta_min         3.251
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0600P)^2^+0.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3195
_reflns_number_total             3583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05518j3.cif
_cod_data_source_block           wa2936
_cod_depositor_comments
'Adding full bibliography for 1568181--1568189.cif.'
_cod_database_code               1568181
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              37919