Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium Cations by Ligand Substitution
Do, Dinh Cao Huan; Muthaiah, Senthilkumar; Ganguly, Rakesh; Vidović, Dragoslav; Organometallics 33 (2014) 4165–; doi:10.1021/om500434r

data_4084175
_publ_section_title
;
 Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium
 Cations by Ligand Substitution
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4165
_journal_paper_doi               10.1021/om500434r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C17 H24 B N2 O2, Al Cl4'
_chemical_formula_sum            'C17 H24 Al B Cl4 N2 O2'
_chemical_formula_weight         467.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.387(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.147(3)
_cell_length_b                   14.347(4)
_cell_length_c                   15.383(5)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.46
_cell_volume                     2235.5(12)
_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-97 (Sheldrick, 2008)'
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22556
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3976
_reflns_number_total             5023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500434r_si_001.cif
_cod_data_source_block           dv104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084175--4084177.cif.
;
_cod_original_cell_volume        2235.6(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4084175