Hydrogen activation by 2-boryl-N,N-dialkylanilines: a revision of Piers'ansa-aminoborane.
Chernichenko, Konstantin; Nieger, Martin; Leskelä, Markku; Repo, Timo; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9029–9032; doi:10.1039/c2dt30926b

data_7019905
_publ_section_title
;
 Hydrogen activation by 2-boryl-N,N-dialkylanilines: a revision of
 Piers'ansa-aminoborane.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9029
_journal_page_last               9032
_journal_paper_doi               10.1039/c2dt30926b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C27 H24 B F10 N, 0.5(C6 D6)'
_chemical_formula_sum            'C30 H24 B D3 F10 N'
_chemical_formula_weight         605.35
_chemical_name_common
;
bis(perfluorophenyl)(2-(2,2,6,6-tetramethylpiperidin-1-ium-
1yl)phenyl)-hydrobarate
;
_chemical_name_systematic
;
bis(perfluorophenyl)(2-(2,2,6,6-tetramethylpiperidin-1-ium-1yl)phenyl)-
hydrobarate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.39(1)
_cell_angle_beta                 98.29(1)
_cell_angle_gamma                106.57(1)
_cell_formula_units_Z            2
_cell_length_a                   10.944(1)
_cell_length_b                   11.974(1)
_cell_length_c                   12.513(1)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1320.4(3)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCd
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonis KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20736
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.7147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                4637
_reflns_number_total             6029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30926b.txt
_cod_data_source_block           les084_CCDC-875801
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1320.4(2)
_cod_database_code               7019905