A fluorescent chemosensor for detection of perchlorate ions in water.
Kumar, Rahul; Kumar, Sandeep; Singh, Prabhpreet; Hundal, Geeta; Hundal, Maninder Singh; Kumar, Subodh; The Analyst 137 (2012) 4913–4916; doi:10.1039/c2an35901d

data_1514916
_publ_section_title
;
 A fluorescent chemosensor for detection of perchlorate ions in water.
;
_journal_issue                   21
_journal_name_full               'The Analyst'
_journal_page_first              4913
_journal_page_last               4916
_journal_paper_doi               10.1039/c2an35901d
_journal_volume                  137
_journal_year                    2012
_chemical_formula_moiety         'C41 H37 N4, C9 H7, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C52 H47 F12 N5 P2'
_chemical_formula_weight         1031.91
_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                 108.336(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.481(2)
_cell_length_b                   8.9613(5)
_cell_length_c                   23.769(2)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.56
_cell_measurement_theta_min      2.63
_cell_volume                     4949.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et. al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33031
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.74520
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.4452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                3326
_reflns_number_total             8713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2an35901d.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        4949.8(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514916