N-H deprotonation of a diaminodialkoxido diborane(4) - a structural study on bifunctional Lewis acids/bases and their dimerisation to B(sp<sup>2</sup>)<sub>2</sub>B(sp<sup>3</sup>)<sub>2</sub>N<sub>2</sub> six membered rings.
Drescher, Wiebke; Kleeberg, Christian; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13149–13157; doi:10.1039/d1dt02327f

data_7708182
_publ_section_title
;
 N-H deprotonation of a diaminodialkoxido diborane(4) - a structural study
 on bifunctional Lewis acids/bases and their dimerisation to
 B(sp<sup>2</sup>)<sub>2</sub>B(sp<sup>3</sup>)<sub>2</sub>N<sub>2</sub>
 six membered rings.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13149
_journal_page_last               13157
_journal_paper_doi               10.1039/d1dt02327f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C88 H146 B8 Li6 N8 O18'
_chemical_formula_sum            'C88 H146 B8 Li6 N8 O18'
_chemical_formula_weight         1732.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2197(8)
_cell_length_b                   12.9528(5)
_cell_length_c                   33.2002(12)
_cell_measurement_reflns_used    12720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.90
_cell_measurement_theta_min      3.79
_cell_volume                     11360.3(7)
_computing_cell_refinement
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2016, Diamond 4.2.2, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/4) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       'fragment of prism'
_exptl_crystal_F_000             3728
_exptl_crystal_recrystallization_method
;
 From a solution in THF layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0814P)^2^+8.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                8512
_reflns_number_total             10115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02327f2.cif
_cod_data_source_block           wo4ck
_cod_depositor_comments
'Adding full bibliography for 7708180--7708186.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708182
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19383
_shelx_fab_checksum              69969