Fluorescent detection of phosphate anion by a highly selective chemosensor in water
Musabbir A. Saeed; Douglas R. Powell; Md. Alamgir Hossain; Tetrahedron Letters 51 (2010) 4904–4907; doi:10.1016/j.tetlet.2010.07.078

data_1548693
_publ_section_title
;
 Fluorescent detection of phosphate anion by a highly selective
 chemosensor in water
;
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              4904
_journal_page_last               4907
_journal_paper_doi               10.1016/j.tetlet.2010.07.078
_journal_volume                  51
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H38 Br3 Cu2 N6 S2, 2(H2 O), Br'
_chemical_formula_sum            'C22 H42 Br4 Cu2 N6 O2 S2'
_chemical_formula_weight         933.46
_space_group_IT_number           1
_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
_cell_angle_alpha                86.690(6)
_cell_angle_beta                 73.837(14)
_cell_angle_gamma                80.279(12)
_cell_formula_units_Z            1
_cell_length_a                   7.988(2)
_cell_length_b                   9.116(3)
_cell_length_c                   11.625(3)
_cell_measurement_reflns_used    6133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     801.3(4)
_computing_cell_refinement       'Bruker SAINT, 1998'
_computing_data_collection       'Bruker SMART, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD Bruker APEX'
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.475
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3189
_reflns_number_total             3941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Tetrahedron-Lett-2010-51-4904.cif
_cod_data_source_block           10032
_cod_database_code               1548693