Triarylborane-dipyrromethane conjugates bearing dual receptor sites: the synthesis and evaluation of the anion binding site preference.
Swamy P, Chinna Ayya; Priyanka, Ragam N.; Thilagar, Pakkirisamy; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4067–4075; doi:10.1039/c3dt52565a

data_7028529
_publ_section_title
;
 Triarylborane-dipyrromethane conjugates bearing dual receptor sites: the
 synthesis and evaluation of the anion binding site preference.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4067
_journal_page_last               4075
_journal_paper_doi               10.1039/c3dt52565a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H37 B N2'
_chemical_formula_sum            'C34 H37 B N2'
_chemical_formula_weight         484.47
_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                106.481(5)
_cell_angle_beta                 102.511(5)
_cell_angle_gamma                90.017(5)
_cell_formula_units_Z            4
_cell_length_a                   9.698(5)
_cell_length_b                   14.912(5)
_cell_length_c                   20.185(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2726.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0502
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0968P)^2^+1.6791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                7012
_reflns_number_total             9605
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52565a.txt
_cod_data_source_block           ptchx2_0m
_cod_database_code               7028529