Reversible [4 + 2] cycloaddition reaction of 1,3,2,5-diazadiborinine with ethylene
Wu, Di; Ganguly, Rakesh; Li, Yongxin; Hoo, Sin Ni; Hirao, Hajime; Kinjo, Rei; Chem. Sci. 6 (2015) 7150–; doi:10.1039/C5SC03174E

data_1532490
_publ_section_title
;
 Reversible [4 + 2] cycloaddition reaction of 1,3,2,5-diazadiborinine with
 ethylene
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7150
_journal_paper_doi               10.1039/C5SC03174E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C27 H30 B2 D3 N2 O2'
_chemical_formula_weight         442.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                100.533(4)
_cell_angle_beta                 92.139(5)
_cell_angle_gamma                100.164(5)
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_cell_measurement_theta_min      3.02
_cell_volume                     1191.63(15)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           rei242
_cod_depositor_comments
'Adding full bibliography for 1532490--1532494.cif.'
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_shelx_estimated_absorpt_t_min   0.985
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