Rational Design and Synthesis for Versatile FRET Ratiometric Sensor for Hg2+ and Fe2+: A Flexible 8-Hydroxyquinoline Benzoate Linked Bodipy-Porphyrin Dyad
Chen, Yuting; Wan, Liang; Yu, Xiang; Li, Wenjun; Bian, Yongzhong; Jiang, Jianzhuang; Organic letters 13 (2011) 5774–5777; doi:10.1021/ol202338c

data_1502530
_publ_section_title
;
 Rational Design and Synthesis for Versatile FRET Ratiometric Sensor for
 Hg2+ and Fe2+: A Flexible 8-Hydroxyquinoline Benzoate Linked
 Bodipy-Porphyrin Dyad
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5774
_journal_page_last               5777
_journal_paper_doi               10.1021/ol202338c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C29 H23 B F2 N3 O2'
_chemical_formula_weight         494.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.959(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4074(10)
_cell_length_b                   25.629(3)
_cell_length_c                   16.6602(13)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    293(2)
_cell_volume                     4659.0(8)
_computing_cell_refinement       'Bruker SMART (Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.1371
_diffrn_reflns_av_sigmaI/netI    0.2341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3422
_reflns_number_total             8157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol202338c_si_001.cif
_cod_data_source_block           qq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4659.0(7)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               1502530