The synthesis of new weakly coordinating diborate anions: anion stability as a function of linker structure and steric bulk.
Hannant, Mark H.; Wright, Joseph A.; Lancaster, Simon J.; Hughes, David L.; Horton, Peter N.; Bochmann, Manfred; Dalton transactions (Cambridge, England : 2003)  (2006) 2415–2426; doi:10.1039/b515548g

data_7006920
_publ_section_title
;
 The synthesis of new weakly coordinating diborate anions: anion
 stability as a function of linker structure and steric bulk.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2415
_journal_page_last               2426
_journal_paper_doi               10.1039/b515548g
_journal_year                    2006
_chemical_formula_moiety         'C19 H15, C37 B F27 N, 0.5(C H2 Cl2)'
_chemical_formula_structural     '[Ph3C][NC-PBB].0.5(CH2Cl2)'
_chemical_formula_sum            'C56.5 H16 B Cl F27 N'
_chemical_formula_weight         1267.96
_chemical_name_common            'Compound 1'
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                86.81(3)
_cell_angle_beta                 76.00(3)
_cell_angle_gamma                74.48(3)
_cell_formula_units_Z            2
_cell_length_a                   9.753(2)
_cell_length_b                   14.636(3)
_cell_length_c                   18.783(4)
_cell_measurement_temperature    140(1)
_cell_volume                     2506.6(10)
_computing_cell_refinement       'DENZO (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, Scalepack (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'XP (SHELXTL, v.5, 1994)'
_computing_publication_material
'XL (SHELXTL, v.5, 1994) and SHELXL (Sheldrick, 1997)'
_computing_structure_refinement
'XL (SHELXTL, v.5, 1994) and SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'XS (SHELXTL, v.5, 1994)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11153
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2565
_reflns_number_observed          3521
_reflns_number_total             6572
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b515548g.txt
_cod_data_source_block           markh6
_cod_original_cell_volume        2506.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56.50 H16 B Cl F27 N'
_cod_database_code               7006920