Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.
Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy; Physical chemistry chemical physics : PCCP 17 (2015) 30424–30432; doi:10.1039/c5cp05378a

data_7223076
_publ_section_title
;
 Triarylborane conjugated dicyanovinyl chromophores: intriguing optical
 properties and colorimetric anion discrimination.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              30424
_journal_page_last               30432
_journal_paper_doi               10.1039/c5cp05378a
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C35 H34 B N3'
_chemical_formula_weight         507.46
_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
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.984(6)
_cell_angle_beta                 94.609(6)
_cell_angle_gamma                101.200(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2822(18)
_cell_length_b                   11.668(3)
_cell_length_c                   16.026(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1495.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  bruker
_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  0.1456
_diffrn_reflns_av_sigmaI/netI    0.2598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32454
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.3028
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                4011
_reflns_number_total             9059
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cp05378a2.cif
_cod_data_source_block           dcv1_0m
_cod_depositor_comments
'Adding full bibliography for 7223075--7223076.cif.'
_cod_original_cell_volume        1495.2(6)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7223076