Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes
Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.; Chemical Science 4 (2013) 612–; doi:10.1039/c2sc21307a

data_1514382
_publ_section_title
;
 Redox-active, near-infrared dyes based on &#x2018;Nindigo&#x2019;
 (indigo-N,N&#x2032;-diarylimine) boron chelate complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              612
_journal_paper_doi               10.1039/c2sc21307a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C30.5 H24 B Cl F2 N4'
_chemical_formula_weight         530.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.419(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.428(2)
_cell_length_b                   11.5134(7)
_cell_length_c                   13.9925(9)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.29
_cell_volume                     5013.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17041
_diffrn_reflns_theta_full        23.08
_diffrn_reflns_theta_max         23.08
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+15.9227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2278
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21307a.txt
_cod_data_source_block           rh088
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30.50 H24 B Cl F2 N4'
_cod_database_code               1514382