A redox-active diborane platform performs C(sp<sup>3</sup>)-H activation and nucleophilic substitution reactions.
Kaese, Thomas; Trageser, Timo; Budy, Hendrik; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Chemical science 9 (2018) 3881–3891; doi:10.1039/c8sc00743h

data_1549084
_publ_section_title
;
 A redox-active diborane platform performs C(sp<sup>3</sup>)-H activation
 and nucleophilic substitution reactions.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3881
_journal_page_last               3891
_journal_paper_doi               10.1039/c8sc00743h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C66 H98 B2 Li2 O7'
_chemical_formula_sum            'C66 H98 B2 Li2 O7'
_chemical_formula_weight         1038.94
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.393(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9451(8)
_cell_length_b                   18.3459(7)
_cell_length_c                   27.0962(17)
_cell_measurement_reflns_used    25981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.89
_cell_volume                     6308.3(6)
_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_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0915
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11144
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6198
_reflns_number_total             11144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00743h2.cif
_cod_data_source_block           wa2374
_cod_depositor_comments
'Adding full bibliography for 1549081--1549089.cif.'
_cod_database_code               1549084
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              57833
_shelx_hkl_checksum              18260