A curcumin-based AIEE-active fluorescent probe for Cu2+ detection in aqueous solution
Lin, Yang; Yu, Ao; Wang, Jinjing; Kong, Derui; Liu, Hongtao; Li, Jianwei; Jia, Chunman; RSC Advances 12 (2022) 16772–16778; doi:10.1039/D2RA02595G

data_7245037
_publ_section_title
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 A curcumin-based AIEE-active fluorescent probe for Cu2+ detection in
 aqueous solution
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              16772
_journal_page_last               16778
_journal_paper_doi               10.1039/D2RA02595G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C47 H38 O4'
_chemical_formula_sum            'C47 H38 O4'
_chemical_formula_weight         666.77
_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             2021-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                63.486(5)
_cell_angle_beta                 77.327(6)
_cell_angle_gamma                78.923(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3529(9)
_cell_length_b                   13.0942(11)
_cell_length_c                   13.9528(12)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      71.70
_cell_measurement_theta_min      3.58
_cell_volume                     1800.2(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20467
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.323
_diffrn_reflns_theta_min         3.582
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.0853
_exptl_absorpt_correction_T_min  0.0103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.1208.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1528P)^2^+0.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5396
_reflns_number_total             7034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra02595g2.cif
_cod_data_source_block           cu_0913_16_0m
_cod_database_code               7245037
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.888
_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
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00E(H00E), C00H(H00H), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01D), C01C(H01E), C01D(H01F), C01E(H01G),
 C01F(H01H)
2.b Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D), C01A(H01A,H01B,H01C)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
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_shelx_res_checksum              80071
_olex2_submission_special_instructions 'No special instructions were received'