Blue luminescent N,S-doped carbon dots encapsulated in red emissive Eu-MOF to form dually emissive composite for reversible anti-counterfeit ink.
Gao, Jin-Ping; Yao, Ru-Xin; Chen, Xiao-Hui; Li, Hui-Hui; Zhang, Chao; Zhang, Fu-Qiang; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1690–1696; doi:10.1039/d0dt03048a

data_7705992
_publ_section_title
;
 Blue luminescent N,S-doped carbon dots encapsulated in red emissive
 Eu-MOF to form dually emissive composite for reversible anti-counterfeit
 ink.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1690
_journal_page_last               1696
_journal_paper_doi               10.1039/d0dt03048a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H29 Eu3 O21, H2 O, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C50 H43 Eu3 O25'
_chemical_formula_weight         1499.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.4580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7581(3)
_cell_length_b                   22.9065(2)
_cell_length_c                   12.9867(2)
_cell_measurement_reflns_used    20867
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      75.7140
_cell_measurement_theta_min      4.2270
_cell_volume                     6162.56(14)
_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      170.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         4.268
_exptl_absorpt_coefficient_mu    22.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.607
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     1254
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0941P)^2^+48.7837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             5234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03048a2.cif
_cod_data_source_block           20201122-eu_a
_cod_depositor_comments          'Adding full bibliography for 7705992.cif.'
_cod_database_code               7705992
_shelx_shelxl_version_number     2018/3
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 O12-C1A = O12-C1D = O13-C1B = O13-C1C
 1.43 with sigma of 0.02
 O15-C1E = O15-C1H = O16-C1F = O16-C1G
 1.43 with sigma of 0.02
 C1A-C1B = C1C-C1D
 1.51 with sigma of 0.02
 C1E-C1F = C1G-C1H
 1.51 with sigma of 0.02
 O12-C1B = O13-C1D
 2.41 with sigma of 0.04
 O15-C1G = O16-C1E
 2.42 with sigma of 0.04
 O12-C1C = O13-C1A
 2.42 with sigma of 0.04
 O15-C1F = O16-C1H
 2.41 with sigma of 0.04
 O12-C1B \\sim O12-C1C \\sim O13-C1A \\sim O13-C1D
 with sigma of 0.04
 C1E-C1F \\sim C1G-C1H
 with sigma of 0.02
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 O15-C1F \\sim O15-C1G \\sim O16-C1E \\sim O16-C1H
 with sigma of 0.04
 O12-C1A \\sim O12-C1D \\sim O13-C1B \\sim O13-C1C
 with sigma of 0.02
 O15-C1E \\sim O15-C1H \\sim O16-C1F \\sim O16-C1G
 with sigma of 0.02
 C1A-C1C \\sim C1B-C1D
 with sigma of 0.04
 C1E-C1G \\sim C1F-C1H
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3A
O12 \\sim O13 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O15 \\sim O16 \\sim C1E \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(O11) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
4. Rigid body (RIGU) restrains
 O12, O13, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, O16, C1E, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, O12, C1A, C1B, C1C, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O11(0.5) H11A(0.5) O14(0.5) H14A(0.5) H14B(0.5) O12(0.5) O13(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5)
 H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) O15(0.25) O16(0.25) C1E(0.25)
 H1EA(0.25) H1EB(0.25) C1F(0.25) H1FA(0.25) H1FB(0.25) C1G(0.25) H1GA(0.25)
 H1GB(0.25) C1H(0.25) H1HA(0.25) H1HB(0.25)
6.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A), O14(H14A,H14B)
6.b Free rotating group:
 O15(O16,C1E,C1F,C1G,C1H)
6.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14), C16(H16),
 C18(H18), C22(H22)
;
_shelx_res_checksum              75428
_olex2_submission_special_instructions 'No special instructions were received'