A turn-on NIR fluorescent probe for the detection of homocysteine over cysteine
Zhang, Jian; Jiang, Xin-Dong; Shao, Xiangmin; Zhao, Jiuli; Su, Yanjun; Xi, Dongmei; Yu, Haifeng; Yue, Shuai; Xiao, Lin-jiu; Zhao, Weili; RSC Adv.  (2014) –; doi:10.1039/C4RA08771B

data_7218445
_publ_section_title
;
 A turn-on NIR fluorescent probe for the detection of homocysteine over
 cysteine
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08771B
_journal_year                    2014
_chemical_formula_sum            'C28 H23 B F2 N2 O3'
_chemical_formula_weight         484.29
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                63.617(3)
_cell_angle_beta                 81.760(3)
_cell_angle_gamma                88.163(3)
_cell_formula_units_Z            2
_cell_length_a                   7.704(2)
_cell_length_b                   12.3376(2)
_cell_length_c                   13.3334(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1122.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9695
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0802P)^2^+0.3003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2825
_reflns_number_total             3855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08771b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1122.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218445