A highly selective fluorescence turn-on detection of ClO- with 1-methyl-1,2-dihydropyridine-2-thione unit modified tetraphenylethylene
Dong, Xiaobiao; Zhang, Guanxin; Shi, Jinbiao; Wang, Yuancheng; Wang, Ming; Peng, Qian; Zhang, Deqing; Chem. Commun.  (2017) –; doi:10.1039/C7CC07092F

data_7120723
_publ_section_title
;
 A highly selective fluorescence turn-on detection of ClO- with
 1-methyl-1,2-dihydropyridine-2-thione unit modified tetraphenylethylene
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07092F
_journal_year                    2017
_chemical_formula_moiety         'C34 H29 N O5 S, C H4 O, 0.68(H2 O)'
_chemical_formula_sum            'C35 H34.4 N O6.7 S'
_chemical_formula_weight         607.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1ngyhk
_audit_creation_date             2016-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.622(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.795(2)
_cell_length_b                   9.810(2)
_cell_length_c                   58.340(13)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4817
_cell_measurement_theta_min      3.4814
_cell_volume                     6178(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.0000
_diffrn_measured_fraction_theta_max 27.4817
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -100.0000 - 80.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 80.0076
              2theta: -9.5514
scan:
    Number of images: 270
               Slice: -100.0000 - 35.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 80.0076
              2theta: -9.5514
scan:
    Number of images: 360
               Slice: -120.0000 - 60.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 80.0076
              2theta: -29.5514
scan:
    Number of images: 330
               Slice: -120.0000 - 45.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 80.0076
              2theta: -29.5514
scan:
    Number of images: 264
               Slice: -120.0000 - 12.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 80.0076
              2theta: -29.5514
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0657
_diffrn_orient_matrix_UB_12      0.0642
_diffrn_orient_matrix_UB_13      -0.0121
_diffrn_orient_matrix_UB_21      0.0718
_diffrn_orient_matrix_UB_22      0.0697
_diffrn_orient_matrix_UB_23      -0.0195
_diffrn_orient_matrix_UB_31      -0.0009
_diffrn_orient_matrix_UB_32      -0.0038
_diffrn_orient_matrix_UB_33      -0.0167
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            50658
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             2566
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         13972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+5.8379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12107
_reflns_number_total             13972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07092f2.cif
_cod_data_source_block           mx5443
_cod_database_code               7120723
_diffrn_number_total             14784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(O7)=Sof(H7B)=Sof(H7C)=FVAR(1)
3.a Riding coordinates:
 O7(H7B,H7C)
3.b Free rotating group:
 O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C4A(H4A), C5A(H5A), C7A(H7A),
 C8A(H8A), C10A(H10A), C12A(H12A), C13A(H13A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A), C25A(H25A),
 C26A(H26A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C14A(H14D,H14E,
 H14F), C27A(H27D,H27E,H27F), C34A(H34D,H34E,H34F), C36(H36A,H36B,H36C),
 C35(H35A,H35B,H35C)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O8(H8B)
;
_shelx_res_checksum              89207
_shelx_hkl_checksum              98143
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'