Two new quinoline-based regenerable fluorescent probes with AIE characteristics for selective recognition of Cu<sup>2+</sup> in aqueous solution and test strips.
Xiong, Jingwen; Li, Zongzhi; Tan, Jihua; Ji, Shaomin; Sun, Jianwei; Li, Xianwei; Huo, Yanping; The Analyst 143 (2018) 4870–4886; doi:10.1039/c8an00940f

data_1549748
_publ_section_title
;
 Two new quinoline-based regenerable fluorescent probes with AIE
 characteristics for selective recognition of Cu<sup>2+</sup> in aqueous
 solution and test strips.
;
_journal_issue                   20
_journal_name_full               'The Analyst'
_journal_page_first              4870
_journal_page_last               4886
_journal_paper_doi               10.1039/c8an00940f
_journal_volume                  143
_journal_year                    2018
_chemical_formula_moiety         'C48 H35 N3 O2'
_chemical_formula_sum            'C48 H35 N3 O2'
_chemical_formula_weight         685.79
_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     direct
_audit_creation_date             2017-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.740(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9859(2)
_cell_length_b                   19.6476(5)
_cell_length_c                   23.8539(6)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0460
_cell_measurement_theta_min      5.7830
_cell_volume                     3584.15(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -35.00   3.00   1.00    1.00    --   39.58 -38.00-180.00   38
  2  \w      7.00  64.00   1.00    1.00    --   39.58 -38.00-180.00   57
  3  \w     24.00 110.00   1.00    1.00    --  107.34 -95.00-180.00   86
  4  \w     36.00 137.00   1.00    1.00    --  107.34 -61.00-120.00  101
  5  \w     77.00 173.00   1.00    1.00    --  107.34  30.00  60.00   96
  6  \w    102.00 127.00   1.00    1.00    --  107.34 125.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236752000
_diffrn_orient_matrix_UB_12      -0.0774075000
_diffrn_orient_matrix_UB_13      -0.0066444000
_diffrn_orient_matrix_UB_21      0.0297172000
_diffrn_orient_matrix_UB_22      -0.0066601000
_diffrn_orient_matrix_UB_23      0.0668291000
_diffrn_orient_matrix_UB_31      -0.1893242000
_diffrn_orient_matrix_UB_32      -0.0106506000
_diffrn_orient_matrix_UB_33      0.0063470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10911
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         4.478
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0022(2)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             6211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8an00940f2.cif
_cod_data_source_block           ww
_cod_depositor_comments          'Adding full bibliography for 1549748.cif.'
_cod_database_code               1549748
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.898
_reflns_odcompleteness_completeness 84.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
 C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47)
;
_olex2_date_sample_data_collection 2017-11-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.426
_oxdiff_exptl_absorpt_empirical_full_min 0.515