Red CPL from water insoluble achiral carbon dots assisted by cyclodextrin MOF Templating
Feng, Ning; Cai, Xinyi; Ding, Boxin; Meng, Hong; Li, Hongguang; Chemical Communications  (2026) –; doi:10.1039/D5CC06490B

data_7135411
_publ_section_title
;
 Red CPL from water insoluble achiral carbon dots assisted by cyclodextrin
 MOF templating.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5527
_journal_page_last               5530
_journal_paper_doi               10.1039/d5cc06490b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C72 K2 O60, 8[C3H7NO]'
_chemical_formula_sum            'C96 H56 K2 N8 O68'
_chemical_formula_weight         2487.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_audit_creation_date             2025-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.0665(7)
_cell_length_b                   31.0665(7)
_cell_length_c                   30.9131(11)
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      55.226
_cell_measurement_theta_min      3.487
_cell_volume                     29835.1(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            117759
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        66.710
_diffrn_reflns_theta_max         66.710
_diffrn_reflns_theta_min         2.845
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.1643
_exptl_absorpt_correction_T_min  0.0603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.3670.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             10160
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 5125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         22420
_refine_ls_number_restraints     1069
_refine_ls_restrained_S_all      171.886
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          14.981
_refine_ls_shift/su_mean         0.502
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.2956
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.693
_reflns_Friedel_fraction_max     0.693
_reflns_number_gt                16861
_reflns_number_total             22420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06490b2.cif
_cod_data_source_block           cu_220901c_0m
_cod_depositor_comments
'Adding full bibliography for 7135410--7135411.cif.'
_cod_original_cell_volume        29835.1(17)
_cod_database_code               7135411
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.509(3)
 0.491(3)
2. Restrained distances
 O15-C14 = O12-C13 = O12-C11 = O10-C11 = O10-C9 = O17-C6 = O17-C16 = O130-C131
 = O5-C6 = O132-C8 = O5-C4 = O1-C2 = O19-C20_$2 = O129-C21 = O77-C78 = C78-C76 =
  O90-C76 = O74-C75 = O74-C69 = O71-C70 = O73-C72 = O67-C68 = O67-C66 = O65-C66
 = O81-C75 = O81-C80 = O92-C91 = O83-C82 = O65-C60 = O94-C93 = O64-C63 = O58-
 C57 = O58-C59 = O56-C57 = O56-C51 = O55-C54 = O95-C50 = O119-C49 = O53-C52 =
 O53-C48 = O47-C42 = O46-C43 = O121-C120 = O40-C41 = O40-C39 = O45-C44 = O38-
 C39 = O38-C37 = O125-C124 = O123-C122 = O123-C33 = O128-C127 = O25-C26 = O25-
 C24 = O30-C29 = O23-C24 = O23-C22 = O86-C87 = O86-C85 = O35-C34 = O32-C27 =
 O32-C33 = O126-C36 = O89-C88 = O115-C114 = O116-C113 = O111-C112 = O111-C110 =
 O117-C109 = O118-C108 = O102-C101 = O102-C103 = O104-C103 = O104-C105 = O107-
 C106 = O100-C99 = O97-C98 = C80-O81
 1.45 with sigma of 0.001
 C63-C61 = C63-C57 = C61-C60 = C60-C59 = C50-C49 = C49-C48 = C52-C51 = C54-C52
 = C93-C59 = C72-C66 = C72-C70 = C70-C69 = C69-C68 = C91-C68 = C76-C75 = C78-
 C76 = C79-C78 = C80-C79 = C82-C80 = C85-C20_$2 = C21-C20_$2 = C22-C21 = C87-
 C22 = C88-C87 = C29-C24 = C29-C28 = C9-C16 = C9-C8 = C7-C6 = C8-C7 = C16-C131 =
  C4-C3 = C3-C2 = C28-C27 = C34-C33 = C36-C34 = C37-C36 = C37-C122 = C124-C122 =
  C27-C26 = C44-C39 = C44-C43 = C43-C42 = C42-C41 = C41-C120 = C99-C98 = C98-
 C101 = C106-C105 = C108-C101 = C109-C108 = C110-C109 = C113-C112 = C114-C113 =
 C14-C13 = C26-C127 = C51-C50
 1.54 with sigma of 0.001
 O89-C87 = O83-C80 = O125-C122 = C68-O92 = C26-O128
 2.5 with sigma of 0.01
 C20-C21
 1.54 with sigma of 0.001
 C85-C20
 1.54 with sigma of 0.001
 O83-C80
 2.6 with sigma of 0.001
 C85-C21
 2.45 with sigma of 0.01
 O77-C76
 2.5 with sigma of 0.01
 O81-C79
 2.45 with sigma of 0.001
 C85-C79
 2.5 with sigma of 0.001
 O4-C79 = O4-C85
 1.45 with sigma of 0.01
 O40-C44
 2.45 with sigma of 0.001
 C9-C7 = C8-C6
 2.45 with sigma of 0.001
3. Rigid bond restraints
 O15, O121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim C2 \\sim C3 \\sim C4 \\sim O5 \\sim C6 \\sim C7 \\sim O17 \\sim C8
\\sim C16 \\sim C9 \\sim O132 \\sim C131 \\sim O19 \\sim O129 \\sim O130 \\sim
O10 \\sim C20 \\sim C21 \\sim C11 \\sim C85 \\sim C22 \\sim O12 \\sim O86 \\sim
O23 \\sim C87 \\sim C13 \\sim C79 \\sim C24 \\sim C88 \\sim C14 \\sim C78 \\sim
C80 \\sim O25 \\sim C29 \\sim O89 \\sim O15 \\sim C76 \\sim O77 \\sim O81 \\sim
C82 \\sim C26 \\sim C28 \\sim O30 \\sim C75 \\sim O90 \\sim O83 \\sim C27 \\sim
C127 \\sim O31 \\sim O74 \\sim O32 \\sim O128 \\sim C69 \\sim C33 \\sim C68
\\sim C70 \\sim C34 \\sim O123 \\sim O67 \\sim C91 \\sim O71 \\sim C72 \\sim
O35 \\sim C36 \\sim C122 \\sim C66 \\sim O92 \\sim O73 \\sim C37 \\sim O126
\\sim C124 \\sim O65 \\sim O38 \\sim O125 \\sim C60 \\sim C39 \\sim C59 \\sim
C61 \\sim O40 \\sim C44 \\sim O58 \\sim C93 \\sim C63 \\sim C41 \\sim C43 \\sim
O45 \\sim C57 \\sim O94 \\sim O64 \\sim C42 \\sim C120 \\sim O46 \\sim O56
\\sim O47 \\sim O121 \\sim C51 \\sim C48 \\sim C50 \\sim C52 \\sim C49 \\sim
O53 \\sim O95 \\sim C54 \\sim O119 \\sim O55 \\sim O100 \\sim O97 \\sim C99
\\sim C98 \\sim C110 \\sim C101 \\sim C109 \\sim O111 \\sim O102 \\sim C108
\\sim O117 \\sim C112 \\sim C103 \\sim O118 \\sim C113 \\sim O104 \\sim C114
\\sim O116 \\sim C105 \\sim O115 \\sim C106 \\sim O107 \\sim C61: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O77 \\sim C78 \\sim O90 \\sim C76 \\sim C79 \\sim O81 \\sim C82 \\sim O83 \\sim
C75 \\sim C13 \\sim O1 \\sim C2 \\sim C3 \\sim C4 \\sim O3 \\sim O5 \\sim C6
\\sim C7 \\sim O17 \\sim C8 \\sim O6 \\sim C16 \\sim C9 \\sim O132 \\sim C131
\\sim O19 \\sim O129 \\sim O130 \\sim O10 \\sim C20 \\sim C21 \\sim C11 \\sim
C85 \\sim C22 \\sim O12 \\sim O86 \\sim O4 \\sim O23 \\sim C87 \\sim C24 \\sim
C88 \\sim C14 \\sim C80 \\sim O25 \\sim C29 \\sim O89 \\sim O15 \\sim C26 \\sim
C28 \\sim O30 \\sim C27 \\sim C127 \\sim O31 \\sim O74 \\sim O32 \\sim O128
\\sim C69 \\sim C33 \\sim C68 \\sim C70 \\sim C34 \\sim O123 \\sim O67 \\sim
C91 \\sim O71 \\sim C72 \\sim O35 \\sim C36 \\sim C122 \\sim C66 \\sim O92
\\sim O73 \\sim C37 \\sim O126 \\sim C124 \\sim O65 \\sim O38 \\sim O125 \\sim
C60 \\sim C39 \\sim C59 \\sim C61 \\sim O40 \\sim C44 \\sim O58 \\sim C93 \\sim
C63 \\sim O2 \\sim C41 \\sim C43 \\sim O45 \\sim C57 \\sim O94 \\sim O64 \\sim
C42 \\sim C120 \\sim O46 \\sim O56 \\sim O47 \\sim O121 \\sim C51 \\sim C48
\\sim C50 \\sim C52 \\sim C49 \\sim O53 \\sim O95 \\sim C54 \\sim O119 \\sim
O55 \\sim O97 \\sim O100 \\sim C98 \\sim C110 \\sim C99 \\sim C101 \\sim C109
\\sim O111 \\sim O102 \\sim C108 \\sim O117 \\sim C112 \\sim C103 \\sim O118
\\sim C113 \\sim O104 \\sim C114 \\sim O116 \\sim C105 \\sim O115 \\sim C106
\\sim O107: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(O81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(O83) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed X: C49(0.675226) C70(0.334044) C76(0.276153) C79(0.293399)
 C82(0.274601) O83(0.259082) C120(0.74754)
 Fixed Y: C49(0.100114) C70(0.093505) C76(0.076344) C79(0.122808)
 C82(0.208332) O83(0.239202) C120(0.19707)
 Fixed Z: C49(0.580255) C70(0.550881) C76(0.42397) C79(0.363811) C82(0.369065)
 O83(0.400402) C120(0.466002)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13842
_shelx_hkl_checksum              31600
_shelx_fab_checksum              26781
_olex2_submission_special_instructions 'No special instructions were received'