Going beyond Red with a Tri- and Tetracoordinate Boron Conjugate: Intriguing Near-IR Optical Properties and Applications in Anion Sensing.
Sarkar, Samir Kumar; Mukherjee, Sanjoy; Thilagar, Pakkirisamy; Inorganic chemistry 53 (2014) 2343–2345; doi:10.1021/ic402441w

data_4337801
_publ_section_title
;
 Going beyond Red with a Tri- and Tetracoordinate Boron Conjugate:
 Intriguing Near-IR Optical Properties and Applications in Anion Sensing.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2343
_journal_page_last               2345
_journal_paper_doi               10.1021/ic402441w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C65 H62 B3 F2 I N2 S'
_chemical_formula_sum            'C71 H62 B1.5 F2 I N2 S'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.539(2)
_cell_angle_beta                 81.705(2)
_cell_angle_gamma                69.761(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0767(9)
_cell_length_b                   14.8224(11)
_cell_length_c                   17.5256(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3152.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1511P)^2^+0.7929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                6400
_reflns_number_total             10746
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402441w_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C71 H62 B1.50 F2 I N2 S'
_cod_database_code               4337801