Tuning the nucleophilicity of electron-rich diborane(4) compounds with bridging guanidinate substituents by substitution.
Horn, Julian; Widera, Anna; Litters, Sebastian; Kaifer, Elisabeth; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2009–2017; doi:10.1039/c7dt04433j

data_7045161
_publ_section_title
;
 Tuning the nucleophilicity of electron-rich diborane(4) compounds with
 bridging guanidinate substituents by substitution.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2009
_journal_page_last               2017
_journal_paper_doi               10.1039/c7dt04433j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H36 B2 N8'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.837(3)
_cell_length_b                   9.5390(19)
_cell_length_c                   15.937(3)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     2092.0(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
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_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
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_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    0.076
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'box shaped'
_exptl_crystal_F_000             840
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_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0944
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.3669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7045160--7045163.cif.'
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_shelx_res_checksum              46980