Near IR Emitting Red-Shifting Ratiometric Fluorophores Based on Borondipyrromethene.
Hiruta, Yuki; Koiso, Hikaru; Ozawa, Hitoshi; Sato, Hiroyasu; Hamada, Kensaku; Yabushita, Satoshi; Citterio, Daniel; Suzuki, Koji; Organic letters 17 (2015) 3022–3025; doi:10.1021/acs.orglett.5b01299

data_1520520
_publ_section_title
;
 Near IR Emitting Red-Shifting Ratiometric Fluorophores Based on
 Borondipyrromethene.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              3022
_journal_page_last               3025
_journal_paper_doi               10.1021/acs.orglett.5b01299
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C39 H40 B F2 N3 O4'
_chemical_formula_sum            'C39 H40 B F2 N3 O4'
_chemical_formula_weight         663.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                89.48(2)
_cell_angle_beta                 86.38(2)
_cell_angle_gamma                65.669(14)
_cell_formula_units_Z            2
_cell_length_a                   8.745(3)
_cell_length_b                   10.225(3)
_cell_length_c                   20.190(8)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.00
_cell_volume                     1641.4(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1641
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.282
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             700.00
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.2215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                3542
_reflns_number_total             5935
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol5b01299_si_003.cif
_cod_data_source_block           SX371_RI129
_cod_depositor_comments
'Adding full bibliography for 1520520--1520521.cif.'
_cod_database_code               1520520