Fluorogenic sensing of CH(3)CO(2)(-) and H(2)PO(4)(-) by ditopic receptor through conformational change.
Ahmed, Nisar; Suresh, Vangaru; Shirinfar, Bahareh; Geronimo, Inacrist; Bist, Amita; Hwang, In-Chul; Kim, Kwang S.; Organic & biomolecular chemistry 10 (2012) 2094–2100; doi:10.1039/c2ob06994f

data_7152237
_publ_section_title
;
 Fluorogenic sensing of CH(3)CO(2)(-) and H(2)PO(4)(-) by ditopic receptor
 through conformational change.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2094
_journal_page_last               2100
_journal_paper_doi               10.1039/c2ob06994f
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         '2(C16 H36 N),C26 H14 Cl4 N6 O2,2(Cl)'
_chemical_formula_sum            'C58 H86 Cl6 N8 O2'
_chemical_formula_weight         1140.05
_chemical_name_systematic
;
Cyclo-bis-(urea-3,6-dichlorocarbazole)2[(n-Bu)4NCl]
;
_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                84.368(4)
_cell_angle_beta                 78.777(4)
_cell_angle_gamma                72.600(4)
_cell_formula_units_Z            2
_cell_length_a                   13.644(3)
_cell_length_b                   15.163(3)
_cell_length_c                   16.546(4)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.73
_cell_volume                     3201.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16799
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2370
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2824
_reflns_number_gt                3481
_reflns_number_total             11123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob06994f.txt
_cod_data_source_block           1-TBA-Cl
_cod_original_cell_volume        3201.2(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152237