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_7135410
_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_absolute_configuration ad
_chemical_formula_moiety         'C72 H118 K2 O60, 8[C3H7NO]'
_chemical_formula_sum            'C96 H174 K2 N8 O68'
_chemical_formula_weight         2606.62
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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    173.00
_cell_measurement_theta_max      55.23
_cell_measurement_theta_min      3.49
_cell_volume                     29835.1(14)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52555
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.710
_diffrn_reflns_theta_max         66.710
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   none
_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    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             11104
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 9124 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         26295
_refine_ls_number_restraints     893
_refine_ls_restrained_S_all      11546.321
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0861
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                22185
_reflns_number_total             26295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06490b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7135410--7135411.cif.'
_cod_original_cell_volume        29835.1(17)
_cod_database_code               7135410
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.500(3)
 0.500(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H116 of C116, H100 of C100, H98 of C98, H105 of C105,
  H102 of C102, H111 of C111, H122 of C122, H134 of C134, H127 of C127, H132 of
  C132, H45 of C45, H69 of C69, H70 of C70, H57 of C57, H43 of C43, H48 of C48,
  H46 of C46, H64 of C64, H56 of C56, H59 of C59, H63 of C63, H54 of C54, H44
  of C44, H55 of C55, H51 of C51, H49 of C49, H52 of C52, H80 of C80, H90 of
  C90, H91 of C91, H74 of C74, H71 of C71, H93 of C93, H79 of C79, H83 of C83,
  H77 of C77, H84 of C84, H76 of C76, H3 of C3, H6 of C6, H9 of C9, H11 of C11,
  H7 of C7, H10 of C10, H15 of C15, H21 of C21, H23 of C23, H28 of C28, H37 of
  C37, H33 of C33, H29 of C29, H27 of C27, H39 of C39, H22 of C22, H25 of C25,
  H30 of C30, H35 of C35, H32 of C32
 At 1.5 times of:
  All O(H) groups, H128 of C60, All O(H,H) groups
3. Restrained distances
 O82-H82
 0.84 with sigma of 0.0001
 O95-C93
 2.5 with sigma of 0.001
 H109-H114
 2.3 with sigma of 0.0001
 O114-H114
 0.8 with sigma of 0.0001
 O61-C60
 1.4 with sigma of 0.001
 O34-H34
 0.87 with sigma of 0.01
 O118-C116
 2.5 with sigma of 0.001
 O61-H61
 0.84 with sigma of 0.0001
 O118-O115
 2.5 with sigma of 0.001
 C117-H11D = C117-H11C = O36-H36 = O34-H34
 0.8 with sigma of 0.0001
 H125-H34
 2.3 with sigma of 0.0001
 H36-H120
 2.3 with sigma of 0.0001
 H119-H81_$2
 2.3 with sigma of 0.001
 H86-H81
 2.6 with sigma of 0.00001
 H108-H65_$4
 2 with sigma of 0.01
 H13-H133_$8
 2.3 with sigma of 0.01
 H65-H108
 2.3 with sigma of 0.01
 H13-H37_$2
 2.3 with sigma of 0.001
 O1-H1
 0.84 with sigma of 0.001
 O65-H65
 0.87 with sigma of 0.01
 H13-H133
 2.3 with sigma of 0.01
 H113-H107_$3
 2.3 with sigma of 0.001
 C16-O1
 1.45 with sigma of 0.00001
 H119_$7-H101
 2.3 with sigma of 0.00001
 O1-C2_$1 = O1-C16
 1.45 with sigma of 0.00001
 H101-H99
 2.3 with sigma of 0.001
 H99-H101
 2.3 with sigma of 0.00001
 O101-C100_$1
 1.45 with sigma of 0.01
 O101-C102_$1
 2.5 with sigma of 0.001
 H100-H101_$4
 2.3 with sigma of 0.001
 O119-C45
 1.45 with sigma of 0.001
 H85-H72
 2.3 with sigma of 0.01
 H99-H89_$1
 2.3 with sigma of 0.01
 O18-H18
 0.83 with sigma of 0.001
 H4-H12
 2 with sigma of 0.001
 H128-H54_$2
 2.3 with sigma of 0.001
 H128-H126
 2.3 with sigma of 0.001
 O128-H128
 0.84 with sigma of 0.0001
 O89-C90
 1.45 with sigma of 0.001
 O115-C45
 2.5 with sigma of 0.001
 C45-C116
 2.5 with sigma of 0.001
 O104-C100
 2.5 with sigma of 0.001
 C105-C102
 2.5 with sigma of 0.001
 C98-C102
 2.5 with sigma of 0.001
 O89-H89
 0.87 with sigma of 0.01
 O115-C117
 2.3 with sigma of 0.001
 C43-O115
 2.5 with sigma of 0.001
 C46-C116
 2.5 with sigma of 0.001
 C44-C46
 2.5 with sigma of 0.001
 O115-C46
 1.45 with sigma of 0.001
 O115-C116
 1.45 with sigma of 0.001
 C45-C43
 2.5 with sigma of 0.001
 H12_$1-H102
 2.3 with sigma of 0.001
 H43-H37
 2.3 with sigma of 0.001
 O99-C97_$1
 2.5 with sigma of 0.0001
 O99-C97
 2.5 with sigma of 0.0001
 O108-H108
 0.8 with sigma of 0.0001
 O125-H125 = O126-H126
 0.8 with sigma of 0.0001
 O1_$1-C16
 1.45 with sigma of 0.0001
 O36-H36
 0.87 with sigma of 0.01
 O50-H50
 0.8 with sigma of 0.0001
 H119-H50
 2.3 with sigma of 0.0001
 C51-H114
 1.923113 with sigma of 0.02
 K66-H114
 3.443536 with sigma of 0.02
 C60-H61
 1.874537 with sigma of 0.02
 K19-H61
 3.571423 with sigma of 0.02
 C33-H34
 1.922942 with sigma of 0.02
 K19-H34
 3.448331 with sigma of 0.02
 C64-H65_$4
 1.885126 with sigma of 0.02
 K66-H65
 3.474749 with sigma of 0.02
 C60-H128_$2
 1.922896 with sigma of 0.02
 K19-H128_$2
 3.464489 with sigma of 0.02
 C90-H89
 1.922935 with sigma of 0.02
 K66-H89
 3.441469 with sigma of 0.02
 C35-H36
 1.922058 with sigma of 0.02
 K19-H36
 3.415878 with sigma of 0.02
 C49-H50
 1.923354 with sigma of 0.02
 K66-H50
 3.657176 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim C2 \\sim C3 \\sim O4 \\sim O5 \\sim C6 \\sim C7 \\sim O8 \\sim C9
\\sim C10 \\sim C11 \\sim O12 \\sim O13 \\sim O14 \\sim C15 \\sim C16 \\sim C17
\\sim O18 \\sim O20 \\sim C21 \\sim C22 \\sim C23 \\sim O24 \\sim C25 \\sim O26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim O31 \\sim C32 \\sim C33 \\sim O34
\\sim C35 \\sim O36 \\sim C37 \\sim O38 \\sim C39 \\sim C40 \\sim O41 \\sim O42
\\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim O47 \\sim C48 \\sim C49 \\sim O50
\\sim C51 \\sim C52 \\sim O53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim O58
\\sim C59 \\sim C60 \\sim O62 \\sim C63 \\sim C64 \\sim O65 \\sim O67 \\sim C68
\\sim C69 \\sim C70 \\sim C71 \\sim O72 \\sim O73 \\sim C74 \\sim O75 \\sim C76
\\sim C77 \\sim O78 \\sim C79 \\sim C80 \\sim O81 \\sim O82 \\sim C83 \\sim C84
\\sim O85 \\sim O86 \\sim C87 \\sim O88 \\sim O89 \\sim C90 \\sim C91 \\sim O92
\\sim C93 \\sim C94 \\sim O95 \\sim O96 \\sim C97 \\sim C98 \\sim C100 \\sim
O101 \\sim C102 \\sim O104 \\sim C105 \\sim C106 \\sim O107 \\sim O108 \\sim
O109 \\sim O110 \\sim C111 \\sim C112 \\sim O113 \\sim O114 \\sim O115 \\sim
C116 \\sim O119 \\sim O120 \\sim O121 \\sim C122 \\sim C123 \\sim O124 \\sim
O125 \\sim O126 \\sim C127 \\sim O128 \\sim C129 \\sim O130 \\sim O131 \\sim
C132 \\sim O133 \\sim C134 \\sim O135: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(O118) = Uanis(O119) = Uanis(O120)
Uanis(O86) = Uanis(O113) = Uanis(O118)
Uanis(O119) = Uanis(O120)
Uanis(O86) = Uanis(O85) = Uanis(O107)
Uanis(O99) = Uanis(O101)
Uanis(C117) = Uanis(C116)
Uanis(O104) = Uanis(O121) = Uanis(O38) = Uanis(O75) = Uanis(O92) = Uanis(O58) =
Uanis(O110)
Uanis(O115) = Uanis(O110)
Uanis(C102) = Uanis(C100) = Uanis(C98) = Uanis(C97)
5. Others
 Fixed X: O1(0.018291) C2(0.038527) C3(0.007792) O4(0.030087) O5(0.058434)
 C6(0.102983) C7(0.111279) O8(0.157237) C9(0.180328) C10(0.179666)
 C11(0.130708) O12(0.121992) O13(0.199352) O14(0.162724) C15(0.194633)
 C16(0.18329) C17(0.21548) O18(0.256124) K19(0.312063) O20(0.305156)
 C21(0.336604) C22(0.314083) C23(0.347109) O24(0.357213) C25(0.371549)
 O26(0.411969) C27(0.446383) C28(0.468966) C29(0.50512) C30(0.536345)
 O31(0.558528) C32(0.604666) C33(0.625319) O34(0.618672) H34(0.640669)
 C35(0.674263) O36(0.699722) H36(0.717801) C37(0.684546) O38(0.663404)
 C39(0.617949) C40(0.597218) O41(0.611672) O42(0.675076) C43(0.702426)
 C44(0.703046) C45(0.738893) C46(0.728096) O47(0.684649) C48(0.683084)
 C49(0.664134) O50(0.691401) H50(0.708034) C51(0.659818) C52(0.628407)
 O53(0.587543) C54(0.552357) C55(0.529863) C56(0.493353) C57(0.463234)
 O58(0.486046) C59(0.518954) C60(0.542706) H128(0.383046) O61(0.56309)
 H61(0.560041) H114(0.655018) O62(0.439713) C63(0.393632) C64(0.370969)
 O65(0.380198) H65(0.402843) K66(0.311378) O67(0.256721) C68(0.043509)
 C69(0.019876) C70(0.052505) C71(0.031395) O72(0.061577) O73(0.085938)
 C74(0.127656) O75(0.143935) C76(0.147793) C77(0.178864) O78(0.173028)
 C79(0.212873) C80(0.20414) O81(0.196327) O82(0.225507) C83(0.159163)
 C84(0.158319) O85(0.140005) O86(0.18889) C87(0.167591) O88(0.211766)
 O89(0.304029) H89(0.326251) C90(0.322317) C91(0.310779) O92(0.337146)
 C93(0.383533) C94(0.399283) O95(0.38277) O96(0.33037) C97(0.297804)
 C98(0.312893) O99(0.279325) H18(0.261295) C100(0.289121) O101(0.257726)
 C102(0.280663) O104(0.263999) C105(0.291118) C106(0.252584) O107(0.268529)
 O108(0.466743) O109(0.562745) O110(0.647408) C111(0.653378) C112(0.672274)
 O113(0.714396) O114(0.63902) O115(0.72646) C116(0.733582) C117(0.721481)
 O118(0.731765) O119(0.731544) O120(0.693997) O121(0.512379) C122(0.479417)
 C123(0.464844) O124(0.445333) O125(0.525617) O126(0.438997) C127(0.33833)
 O128(0.35673) C129(0.328139) O130(0.293406) O131(0.319404) C132(0.177297)
 O133(0.17946) C134(0.095974) O135(0.107908)
 Fixed Y: O1(1.228111) C2(1.213425) C3(1.207129) O4(1.180813) O5(1.172282)
 C6(1.175529) C7(1.144847) O8(1.145172) C9(1.127378) C10(1.15767) C11(1.150557)
 O12(1.184991) O13(1.138502) O14(1.085526) C15(1.05442) C16(1.031168)
 C17(1.039083) O18(1.061213) K19(0.995667) O20(0.933743) C21(0.899963)
 C22(0.861588) C23(0.824925) O24(0.81531) C25(0.85253) O26(0.863117)
 C27(0.869673) C28(0.911933) C29(0.918262) C30(0.879766) O31(0.879663)
 C32(0.873405) C33(0.915862) O34(0.949344) H34(0.962564) C35(0.908261)
 O36(0.944649) H36(0.938066) C37(0.864682) O38(0.824389) C39(0.83532)
 C40(0.794641) O41(0.781369) O42(0.877233) C43(0.879965) C44(0.920299)
 C45(0.914824) C46(0.875546) O47(0.878654) C48(0.865079) C49(0.902548)
 O50(0.940392) H50(0.961144) C51(0.887589) C52(0.849316) O53(0.861506)
 C54(0.870253) C55(0.913269) C56(0.919422) C57(0.880151) O58(0.839746)
 C59(0.834085) C60(0.791503) H128(0.926085) O61(0.788173) H61(0.762072)
 H114(0.941934) O62(0.879457) C63(0.873569) C64(0.914392) O65(0.947392)
 H65(0.939666) K66(1.003448) O67(0.940907) C68(1.214106) C69(1.196054)
 C70(1.193028) C71(1.174829) O72(1.171915) O73(1.161984) C74(1.182049)
 O75(1.159159) C76(1.113596) C77(1.103696) O78(1.057584) C79(1.036242)
 C80(1.008533) O81(1.034225) O82(1.014132) C83(1.125613) C84(1.173903)
 O85(1.201006) O86(1.126854) C87(1.093491) O88(1.105806) O89(0.943925)
 H89(0.946666) C90(0.905002) C91(0.867807) O92(0.832932) C93(0.837866)
 C94(0.794147) O95(0.783983) O96(0.877288) C97(0.881927) C98(0.923561)
 O99(0.944644) H18(1.07268) C100(0.933425) O101(0.96664) C102(0.890772)
 O104(0.857162) C105(0.84048) C106(0.812158) O107(0.78618) O108(0.957397)
 O109(0.946383) O110(0.814701) C111(0.82548) C112(0.784389) O113(0.782043)
 O114(0.923029) O115(0.837461) C116(0.846128) C117(0.802052) O118(0.766147)
 O119(0.946383) O120(0.955764) O121(0.840299) C122(0.833241) C123(0.786222)
 O124(0.783731) O125(0.958006) O126(0.947145) C127(0.889167) O128(0.920929)
 C129(0.783587) O130(0.755542) O131(0.873502) C132(1.027207) O133(1.055889)
 C134(1.169029) O135(1.212961)
 Fixed Z: O1(0.266603) C2(0.300968) C3(0.33952) O4(0.371128) O5(0.291443)
 C6(0.277822) C7(0.239499) O8(0.231421) C9(0.268065) C10(0.307487)
 C11(0.310629) O12(0.341028) O13(0.345407) O14(0.278969) C15(0.29292)
 C16(0.250422) C17(0.213398) O18(0.219522) K19(0.258447) O20(0.32515)
 C21(0.331608) C22(0.353456) C23(0.348676) O24(0.303915) C25(0.27946)
 O26(0.300467) C27(0.269588) C28(0.282452) C29(0.249063) C30(0.249825)
 O31(0.291103) C32(0.287802) C33(0.303022) O34(0.271029) H34(0.279557)
 C35(0.304964) O36(0.319125) H36(0.338194) C37(0.326385) O38(0.316051)
 C39(0.316745) C40(0.297304) O41(0.254745) O42(0.370564) C43(0.408401)
 C44(0.437366) C45(0.471352) C46(0.499763) O47(0.516644) C48(0.561504)
 C49(0.587843) O50(0.585303) H50(0.580462) C51(0.63511) C52(0.634354)
 O53(0.615118) C54(0.644648) C55(0.634542) C56(0.667665) C57(0.667119)
 O58(0.671702) C59(0.638824) C60(0.647787) H128(0.250525) O61(0.688087)
 H61(0.694489) H114(0.646446) O62(0.626547) C63(0.629664) C64(0.613132)
 O65(0.645024) H65(0.661396) K66(0.663409) O67(0.69453) C68(0.705341)
 C69(0.665429) C70(0.627975) C71(0.58672) O72(0.551003) O73(0.637295)
 C74(0.642809) O75(0.680271) C76(0.670865) C77(0.633348) O78(0.629074)
 C79(0.617373) C80(0.577003) O81(0.538642) O82(0.652747) C83(0.593291)
 C84(0.604524) O85(0.571064) O86(0.557158) C87(0.711864) O88(0.720156)
 O89(0.594131) H89(0.575301) C90(0.612372) C91(0.581546) O92(0.597981)
 C93(0.596622) C94(0.613997) O95(0.656651) O96(0.540051) C97(0.506781)
 C98(0.484385) O99(0.509068) H18(0.195827) C100(0.441841) O101(0.431988)
 C102(0.418097) O104(0.445992) C105(0.480289) C106(0.493402) O107(0.528955)
 O108(0.662253) O109(0.634562) O110(0.609401) C111(0.56416) C112(0.543685)
 O113(0.563622) O114(0.657372) O115(0.47254) C116(0.427127) C117(0.407432)
 O118(0.435557) O119(0.505072) O120(0.408277) O121(0.243108) C122(0.275681)
 C123(0.270081) O124(0.227543) O125(0.262504) O126(0.275702) C127(0.28301)
 O128(0.254045) C129(0.368512) O130(0.354815) O131(0.398493) C132(0.330729)
 O133(0.367671) C134(0.198936) O135(0.188581)
6.a Idealised tetrahedral OH refined as rotating group:
 O126(H126)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              15913
_shelx_hkl_checksum              29497
_shelx_fab_checksum              80039
_olex2_submission_special_instructions 'No special instructions were received'