Acridine-based macrocyclic fluorescent sensors: self-assembly behavior characterized by crystal structures and a tunable bathochromic-shift in emission induced by H2PO4(-)via adjusting the ring size and rigidity.
Zhang, Dawei; Jiang, Xiaozhi; Yang, Haiqiang; Martinez, Alexandre; Feng, Meiyuan; Dong, Zhiyun; Gao, Guohua; Organic & biomolecular chemistry 11 (2013) 3375–3381; doi:10.1039/c3ob27500k

data_7152884
_publ_section_title
;
 Acridine-based macrocyclic fluorescent sensors: self-assembly behavior
 characterized by crystal structures and a tunable bathochromic-shift in
 emission induced by H2PO4(-)via adjusting the ring size and rigidity.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3375
_journal_page_last               3381
_journal_paper_doi               10.1039/c3ob27500k
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C36 H35 F12 N5 O P2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                75.826(13)
_cell_angle_beta                 82.501(13)
_cell_angle_gamma                65.070(12)
_cell_formula_units_Z            2
_cell_length_a                   10.958(13)
_cell_length_b                   11.539(13)
_cell_length_c                   16.667(19)
_cell_measurement_temperature    296(2)
_cell_volume                     1852(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_method       multi-scan
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7067
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0744
_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^)+(0.1393P)^2^+1.7347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                5576
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob27500k.txt
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_cod_original_formula_sum        'C3.43 H3.33 F1.14 N0.48 O0.10 P0.19'
_cod_database_code               7152884