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_1532493
_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            'C30 H33 B2 Br N2 O2'
_chemical_formula_weight         555.11
_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_update_record
;
2015-08-14 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.399(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5066(6)
_cell_length_b                   9.2480(5)
_cell_length_c                   30.632(2)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      21.9480
_cell_measurement_theta_min      2.5748
_cell_volume                     2685.1(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            17487
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4301
_reflns_number_total             7720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03174e2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1532490--1532494.cif.'
_cod_database_code               1532493
_shelx_res_checksum              49484