An unusual OFF-ON fluorescence sensor for detecting mercury ions in aqueous media and living cells
Maozhong Tian; Libing Liu; Yongjun Li; Ruifeng Hu; Taifeng Liu; Huibiao Liu; Shu Wang; Yuliang Li; Chem.Commun. 50 (2014) 2055–; doi:10.1039/c3cc47915c

data_7111944
_publ_section_title
;
 An unusual OFF-ON fluorescence sensor for detecting mercury ions in
 aqueous media and living cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              2055
_journal_paper_doi               10.1039/c3cc47915c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C26 H32 N4 O2'
_chemical_formula_sum            'C26 H32 N4 O2'
_chemical_formula_weight         432.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                112.090(4)
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                99.006(4)
_cell_formula_units_Z            8
_cell_length_a                   11.7693(5)
_cell_length_b                   19.6839(10)
_cell_length_c                   22.7064(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.8360
_cell_measurement_theta_min      4.1550
_cell_volume                     4803.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega -125.00  -59.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299  178.0000  150.0000 87

  2 omega -119.00  -17.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299  -77.0000 -120.0000 136

  3 omega -105.00   -9.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299  -77.0000  120.0000 128

  4 omega -146.00 -101.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -94.0000 -120.0000 60

  5 omega   43.00  109.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -94.0000 -120.0000 88

  6 omega   43.00  120.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981 -125.0000   60.0000 103

  7 omega   61.00   91.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -30.0000 -150.0000 40

  8 omega   63.00  159.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981   45.0000    0.0000 128

  9 omega   13.00   89.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -30.0000   90.0000 102

 10 omega   82.00  115.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -61.0000 -180.0000 44

 11 omega   96.00  122.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  125.0000   90.0000 35

 12 omega  140.00  166.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  125.0000   90.0000 35

 13 omega   73.00  162.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981   30.0000  -90.0000 119

 14 omega   31.00   57.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -61.0000 -180.0000 35

 15 omega  109.00  166.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  125.0000 -150.0000 76

 16 omega   94.00  148.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  125.0000 -180.0000 72

 17 omega  130.00  166.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  125.0000 -120.0000 48

 18 omega   50.00   98.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.7981  -94.0000  150.0000 64
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0627026000
_diffrn_orient_matrix_UB_12      -0.0124442000
_diffrn_orient_matrix_UB_13      0.0555460000
_diffrn_orient_matrix_UB_21      -0.0355011000
_diffrn_orient_matrix_UB_22      0.0772884000
_diffrn_orient_matrix_UB_23      0.0203435000
_diffrn_orient_matrix_UB_31      -0.1115716000
_diffrn_orient_matrix_UB_32      -0.0348839000
_diffrn_orient_matrix_UB_33      -0.0434219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23886
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         23886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                15961
_reflns_number_total             23886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47915c.txt
_cod_data_source_block           tmz130705-1_t2050_twin1_hklf4
_cod_original_cell_volume        4803.7(3)
_cod_database_code               7111944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C88(H88), C10(H10), C103(H103), C78(H78), C84(H84), C32(H32), C49(H49),
 C25(H25), C48(H48), C26(H26), C62(H62), C36(H36), C6(H6A), C23(H23), C77(H77),
 C104(H104), C75(H75), C58(H58), C51(H51), C101(H101)
2.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N11(H11A,H11B), N3(H3A,H3B), N15(H15A,H15B), N16(H16A,H16B),
 N12(H12A,H12B), N4(H4A,H4B), N8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C41(H41A,H41B,H41C), C92(H92A,H92B,H92C), C66(H66A,H66B,
 H66C), C15(H15C,H15D,H15E), C81(H81A,H81B,H81C), C67(H67A,H67B,H67C), C46(H46A,
 H46B,H46C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C1(H1A,H1B,H1C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C4(H4C,H4D,H4E), C30(H30A,H30B,H30C),
  C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), C98(H98A,H98B,H98C), C14(H14A,H14B,
 H14C), C71(H71A,H71B,H71C), C40(H40A,H40B,H40C), C97(H97A,H97B,H97C), C54(H54A,
 H54B,H54C), C19(H19A,H19B,H19C), C3(H3C,H3D,H3E), C93(H93A,H93B,H93C),
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O5(H5), O6(H6), O1(H1), O3(H3), O4(H4), O8(H8), O2(H2)
;