An Organoselenium-Based Highly Sensitive and Selective Fluorescent "Turn-On" Probe for the Hg2+ Ion
Abhishek Kumar; Jai Deo Singh; Inorganic Chemistry 51 (2012) 772–774; doi:10.1021/ic2023902

data_4328056
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Delhi
Hauz Khas
New Delhi-110016
India
;
_publ_contact_author_email       jaideo@chemistry.iitd.ernet.in
_publ_contact_author_name        'Professor Jai Deo Singh'
_publ_contact_author_phone       91-11-26596455
_publ_section_title
;
 An Organoselenium-Based Highly Sensitive and Selective Fluorescent
 "Turn-On" Probe for the Hg2+ Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              772
_journal_page_last               774
_journal_paper_doi               10.1021/ic2023902
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C24 H27 Hg N2 O3 Se3, N O3'
_chemical_formula_sum            'C24 H27 Hg N3 O6 Se3'
_chemical_formula_weight         890.96
_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
_audit_update_record
;
2011-11-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6600(11)
_cell_length_b                   10.7859(14)
_cell_length_c                   29.910(4)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.33
_cell_volume                     2769.7(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            31494
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    9.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_meas      2.137
_exptl_crystal_description       char
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4796
_reflns_number_total             6756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023902_si_002.cif
_cod_data_source_block           ac13m
_cod_database_code               4328056