A BODIPY-based 'turn-on' fluorescent probe for hypoxic cell imaging
Sisi Wang; Hui Liu; John Mack; Jiangwei Tian; Bin Zou; Hua Lu; Zhifang Li; Jianxiong Jiang; Zhen Shen; Chem.Commun. 51 (2015) 13389–; doi:10.1039/C5cc05139H

data_7117656
_publ_section_title
;
 A BODIPY-based 'turn-on' fluorescent probe for hypoxic cell imaging
;
_journal_name_full               Chem.Commun.
_journal_page_first              13389
_journal_paper_doi               10.1039/C5cc05139H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C27 H26 B Cl2 F2 N3'
_chemical_formula_weight         512.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-09 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.007(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.318(4)
_cell_length_b                   7.0637(14)
_cell_length_c                   19.042(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2550.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.290
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       culumn
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0890
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3108
_reflns_number_gt                2695
_reflns_number_total             4583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05139h2.cif
_cod_data_source_block           20150506b
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7117656