Dihaloborenium cations stabilized by a four-membered N-heterocyclic carbene: electron deficiency compensation by asymmetric structural changes.
Tay, Madelyn Qin Yi; Murugesapandian, Balasubramanian; Lu, Yunpeng; Ganguly, Rakesh; Rei, Kinjo; Vidović, Dragoslav; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15313–15316; doi:10.1039/c4dt01210k

data_7032115
_publ_section_title
;
 Dihaloborenium cations stabilized by a four-membered N-heterocyclic
 carbene: electron deficiency compensation by asymmetric structural
 changes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15313
_journal_page_last               15316
_journal_paper_doi               10.1039/c4dt01210k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C31 H48 Al B Cl6 N3 P'
_chemical_formula_weight         744.18
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.050(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9720(10)
_cell_length_b                   14.1620(12)
_cell_length_c                   18.7531(10)
_cell_measurement_temperature    103.(2)
_cell_volume                     3926.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50162
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         10588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0740P)^2^+0.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                7691
_reflns_number_total             10588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01210k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7032115--7032117.cif.'
_cod_database_code               7032115
_shelx_res_checksum              71343