A simple fluorescent probe for detection of Ag+ and Cd2+ and its Cd2+ complex for sequential recognition of S2−
Li, Shengling; Cao, Duanlin; Ma, Wenbing; Hu, Zhiyong; Meng, Xianjiao; Li, Zhichun; Yuan, Changchun; Zhou, Tao; Han, Xinghua; RSC Advances 10 (2020) 18434–18439; doi:10.1039/D0RA01768J

data_7240543
_publ_section_title
;
 A simple fluorescent probe for detection of Ag+ and Cd2+ and its Cd2+
 complex for sequential recognition of S2&#x2212;
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18434
_journal_page_last               18439
_journal_paper_doi               10.1039/D0RA01768J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '1(C27 H19 N3 O2 S)'
_chemical_formula_sum            'C27 H19 N3 O2 S'
_chemical_formula_weight         449.51
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-05 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.866(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.767(3)
_cell_length_b                   4.8042(8)
_cell_length_c                   42.042(7)
_cell_measurement_reflns_used    2336
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.977
_cell_measurement_theta_min      2.374
_cell_volume                     4268.3(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            26795
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1192 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.8112. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0808
_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^)+(0.1038P)^2^+4.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3623
_reflns_number_total             7500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01768j2.cif
_cod_data_source_block           220191252zbdx2_0m
_cod_depositor_comments          'Adding full bibliography for 7240543.cif.'
_cod_original_cell_volume        4268.4(12)
_cod_database_code               7240543
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S1, S1A, N2, N2A, N5, N6, C12, C13, C13A, C14, C14A, C15, C15A, C16, C16A,
 C17, C17A, C18, C18A, C19, C19A, C20, C20A, C21, C21A, C22, C23, C24, C25, C26,
  C27, C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(S1A)=Sof(N2A)=Sof(N5)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C21A)=Sof(C31)=Sof(H31)=Sof(C22)=Sof(C24)=Sof(C26)=Sof(H26)=
 Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=1-FVAR(1)
 Sof(S1)=Sof(N2)=Sof(N6)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=
 Sof(C23)=Sof(C25)=Sof(C27)=Sof(H27)=Sof(C29)=Sof(H29)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=FVAR(1)
 Sof(S2A)=Sof(N7A)=Sof(C58)=Sof(H58)=Sof(C60)=Sof(H60)=Sof(H61A)=Sof(C62A)=
 Sof(H62A)=1-FVAR(2)
 Sof(S2)=Sof(N7)=Sof(C57)=Sof(H57)=Sof(C59)=Sof(H59)=Sof(H61)=Sof(C62)=
 Sof(H62)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C13(H13), C13A(H13A), C14(H14),
 C14A(H14A), C15(H15), C15A(H15A), C18(H18), C18A(H18A), C19(H19), C19A(H19A),
 C27(H27), C29(H29), C31(H31), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C46(H46), C47(H47),
 C48(H48), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
  C61(H61A), C62(H62), C62A(H62A)
4.c Fitted hexagon refined as free rotating group:
 C31(C22,C24,C26,C28,C30)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              36700
_olex2_submission_special_instructions 'No special instructions were received'