Novel benzimidazolium-urea-based macrocyclic fluorescent sensors: synthesis, ratiometric sensing of H2PO4^-^ and improvement of the anion binding performance via a synergistic binding strategy
Dawei Zhang; Xiaozhi Jiang; Haiqiang Yang; Zhao Su; Enqing Gao; Alexandre Martinez; Guohua Gao; Chem.Commun. 49 (2013) 6149–; doi:10.1039/c3cc43184c

data_7109450
_publ_section_title
;
 Novel benzimidazolium-urea-based macrocyclic fluorescent sensors:
 synthesis, ratiometric sensing of H2PO4^-^ and improvement of the anion
 binding performance via a synergistic binding strategy
;
_journal_name_full               Chem.Commun.
_journal_page_first              6149
_journal_paper_doi               10.1039/c3cc43184c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C35 H33 N5, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C38 H39 F12 N5 O P2'
_chemical_formula_weight         871.68
_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                71.396(2)
_cell_angle_beta                 80.156(2)
_cell_angle_gamma                86.887(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3419(14)
_cell_length_b                   12.6176(16)
_cell_length_c                   15.0660(19)
_cell_measurement_temperature    296(2)
_cell_volume                     2013.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11370
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+1.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2946
_reflns_number_gt                4074
_reflns_number_total             7730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43184c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109450