A multi-photon fluorescent probe based on quinoline groups for highly selective and sensitive detection of lipid droplets
Zhang, Sijing; Yang, Zhenghui; LI, Minghao; Zhang, Qiong; Tian, Xiaohe; Li, Dandan; Li, Shengli; Wu, Jieying; Tian, Yupeng; The Analyst  (2020) –; doi:10.1039/D0AN01847C

data_1559187
_publ_section_title
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 A multi-photon fluorescent probe based on quinoline groups for highly
 selective and sensitive detection of lipid droplets
;
_journal_name_full               'The Analyst'
_journal_paper_doi               10.1039/D0AN01847C
_journal_year                    2020
_chemical_formula_moiety         'C21 H22 N2 O'
_chemical_formula_sum            'C21 H22.5 N2 O'
_chemical_formula_weight         318.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.622(2)
_cell_angle_beta                 101.560(2)
_cell_angle_gamma                114.181(2)
_cell_formula_units_Z            4
_cell_length_a                   11.151(2)
_cell_length_b                   12.493(3)
_cell_length_c                   15.327(3)
_cell_measurement_reflns_used    5657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      2.525
_cell_volume                     1769.6(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13901
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.7313.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5218
_reflns_number_total             7041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0an01847c2.cif
_cod_data_source_block           a_CCDC1
_cod_original_formula_sum        'C21 H22.50 N2 O'
_cod_database_code               1559187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.7455
_shelx_estimated_absorpt_t_min   0.5452
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C24(H24A,H24B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C33(H33), C7(H7), C19(H19), C20(H20), C15(H15),
 C21(H21), C6(H6), C32(H32), C31(H31), C30(H30), C9(H9), C10(H10), C40(H40),
 C36(H36), C35(H35), C27(H27), C28(H28), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              94067
_shelx_hkl_checksum              62996
_olex2_submission_special_instructions 'No special instructions were received'