Intramolecular binding site competition as a means of tuning the response of a colourimetric anion sensor
Dickson, Sara Jane; Wallace, Emma V. B.; Swinburne, Adam N.; Paterson, Martin J.; Lloyd, Gareth O.; Beeby, Andrew; Belcher, Warwick J.; Steed, Jonathan W.; New Journal of Chemistry 32 (2008) 786–; doi:10.1039/b800094h

data_7053731
_publ_section_title
;
 Intramolecular binding site competition as a means of tuning the response
 of a colourimetric anion sensor
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              786
_journal_paper_doi               10.1039/b800094h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C62 H73 F36 N7 P6'
_chemical_formula_weight         1786.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.680(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.132(5)
_cell_length_b                   9.4203(16)
_cell_length_c                   30.586(5)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.946
_cell_measurement_theta_min      2.296
_cell_volume                     7596(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Smart-6K
_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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1624
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         13381
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.523
_refine_ls_R_factor_all          0.2144
_refine_ls_R_factor_gt           0.1146
_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^)+(0.1672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3316
_reflns_number_gt                5393
_reflns_number_total             13381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800094hsup1.cif
_cod_data_source_block           c:\docume~1\dch3gol\desktop\violog~1\adams
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053731