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_1520521
_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         'C37.5 H36.5 B Cl1.5 F2 N3 O4'
_chemical_formula_sum            'C37.5 H36.5 B Cl1.5 F2 N3 O4'
_chemical_formula_weight         695.20
_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                84.193(8)
_cell_angle_beta                 82.204(7)
_cell_angle_gamma                69.585(6)
_cell_formula_units_Z            2
_cell_length_a                   8.776(2)
_cell_length_b                   10.567(3)
_cell_length_c                   19.225(6)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.10
_cell_volume                     1652.6(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16d'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16d (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16d'
_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      293
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.586
_diffrn_reflns_theta_min         2.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     466
_refine_ls_number_reflns         11724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                8007
_reflns_number_total             11724
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol5b01299_si_002.cif
_cod_data_source_block           SX170_XtaLABmini
_cod_depositor_comments
'Adding full bibliography for 1520520--1520521.cif.'
_cod_database_code               1520521