α-Monoacylated and α,α'- and α,β'-Diacylated Dipyrrins as Highly Sensitive Fluorescence "Turn-on" Zn2+ Probes
Yubin Ding; Xin Li; Tong Li; Weihong Zhu; Yongshu Xie; Journal of Organic Chemistry 78 (2013) 5328–5338; doi:10.1021/jo400454e

data_4028279
_publ_section_title
;
 \a-Monoacylated and \a,\a'- and \a,\b'-Diacylated Dipyrrins as Highly
 Sensitive Fluorescence "Turn-on" Zn2+ Probes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5328
_journal_page_last               5338
_journal_paper_doi               10.1021/jo400454e
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C47 H28 F10 N4 O5 Zn'
_chemical_formula_weight         984.10
_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                92.2310(10)
_cell_angle_beta                 90.2100(10)
_cell_angle_gamma                112.136(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8900(13)
_cell_length_b                   16.4959(15)
_cell_length_c                   21.712(2)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.434
_cell_measurement_theta_min      2.351
_cell_volume                     4272.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1878
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21390
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         14733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0194P)^2^+3.7678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                6359
_reflns_number_total             14733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400454e_si_003.cif
_cod_data_source_block           120301b
_cod_database_code               4028279