A turn-on AIE active fluorescent sensor for Hg2+ by combination of 1,1-bis(2-pyridyl)ethylene and thiophene/bithiophene fragments
Gabr, Moustafa T.; Christopher Pigge, F.; Materials Chemistry Frontiers 1 (2017) 1654–; doi:10.1039/C7QM00085E

data_1553666
_publ_section_title
;
 A turn-on AIE active fluorescent sensor for Hg2+ by combination of
 1,1-bis(2-pyridyl)ethylene and thiophene/bithiophene fragments
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1654
_journal_paper_doi               10.1039/C7QM00085E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C20 H14 Hg I2 N2 S2'
_chemical_formula_sum            'C20 H14 Hg I2 N2 S2'
_chemical_formula_weight         800.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                74.477(5)
_cell_angle_beta                 67.707(5)
_cell_angle_gamma                71.185(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2226(10)
_cell_length_b                   10.3008(10)
_cell_length_c                   12.2126(12)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.6
_cell_volume                     1110.69(19)
_computing_cell_refinement       'APEX II (Bruker AXS, 2011)'
_computing_data_collection       'APEX II (Bruker AXS, 2011)'
_computing_data_reduction        'APEX II (Bruker AXS, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker-Nonius Kappa ApexII'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_number            5192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    9.904
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.4402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX II (Bruker AXS, 2011)'
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00152(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     451
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             5192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00085e2.cif
_cod_data_source_block           fcp1
_cod_original_cell_volume        1110.7(2)
_cod_database_code               1553666
_shelx_estimated_absorpt_t_max   0.588
_shelx_estimated_absorpt_t_min   0.219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C31 \\sim C2-C31'
 with sigma of 0.01
 C2-C41 \\sim C2-C41'
 with sigma of 0.01
3. Restrained planarity
 C2, C31, S32, C33, C34, C35
 with sigma of 0.1
 C2, C31', S32', C33', C34', C35'
 with sigma of 0.1
 C2, C41', S42', C43', C44', C45'
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C31 \\sim S32 \\sim C33 \\sim C34 \\sim C35 \\sim C31' \\sim S32' \\sim C33'
\\sim C34' \\sim C35': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C41 \\sim S42 \\sim C43 \\sim C44 \\sim C45 \\sim C41' \\sim S42' \\sim C43'
\\sim C44' \\sim C45': within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C31) = Uanis(C31')
Uanis(C41) = Uanis(C41')
5. Rigid body (RIGU) restrains
 C31, S32, C33, C34, C35, C31', S32', C33', C34', C35'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, S42, C43, C44, C45, C41', S42', C43', C44', C45'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C31, S32, C33, C34, C35} sigma for 1-2: 0.01, 1-3: 0.01
as
{C31', S32', C33', C34', C35'}
{C41, S42, C43, C44, C45} sigma for 1-2: 0.01, 1-3: 0.01
as
{C41', S42', C43', C44', C45'}
7. Others
 Sof(C31')=Sof(S32')=Sof(C33')=Sof(H33')=Sof(C34')=Sof(H34')=Sof(C35')=
 Sof(H35')=1-FVAR(1)
 Sof(C31)=Sof(S32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1)
 Sof(C41')=Sof(S42')=Sof(C43')=Sof(H43')=Sof(C44')=Sof(H44')=Sof(C45')=
 Sof(H45')=1-FVAR(2)
 Sof(C41)=Sof(S42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(2)
8.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), C33(H33), C34(H34), C35(H35), C33'(H33'), C34'(H34'), C35'(H35'),
 C43(H43), C44(H44), C45(H45), C43'(H43'), C44'(H44'), C45'(H45')
;
_shelx_res_checksum              37868
_shelx_hkl_checksum              4386
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'