Rational design of circularly polarized luminescence active chiral metal–organic frameworks for logic devices
Zheng, Hongrui; Wang, Qingqing; Wang, Fei; Li, Shangda; Zhang, Jian; Chemical Science 16 (2025) 10742–10749; doi:10.1039/D5SC02334C

data_1574601
_publ_section_title
;
 Rational design of circularly polarized luminescence active chiral
 metal--organic frameworks for logic devices
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10742
_journal_page_last               10749
_journal_paper_doi               10.1039/D5SC02334C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H24.636 N4 O14 Zn2'
_chemical_formula_sum            'C26 H24.64 N4 O14 Zn2'
_chemical_formula_weight         747.87
_chemical_name_systematic        d-42
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.51920(10)
_cell_length_b                   11.39000(10)
_cell_length_c                   15.03920(10)
_cell_measurement_reflns_used    24655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2350
_cell_measurement_theta_min      2.9390
_cell_volume                     1458.17(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -122.00 -39.00   0.50    0.19    --  -42.60 178.00  60.00  166
  2  \w    -26.00  38.00   0.50    0.19    --  -42.60  19.00-150.00  128
  3  \w    -26.00  38.00   0.50    0.19    --  -42.60  19.00   0.00  128
  4  \w    -26.00  38.00   0.50    0.19    --  -42.60  19.00 -60.00  128
  5  \w   -121.00 -41.00   0.50    0.19    --  -42.60-178.00-120.00  160
  6  \w   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00  60.00  194
  7  \w   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00  60.00  194
  8  \w    -26.00  38.00   0.50    0.19    --  -42.60  19.00  60.00  128
  9  \w    -23.00  81.00   0.50    0.19    --   42.60 -99.00 -60.00  208
 10  \w   -175.00 -83.00   0.50    0.77    -- -105.00 -95.00  90.00  184
 11  \w   -126.00 -31.00   0.50    0.77    -- -105.00 144.00 116.34  190
 12  \w   -105.00 -31.00   0.50    0.77    -- -105.00  77.00 150.00  148
 13  \w   -175.00 -55.00   0.50    0.77    -- -105.00 -15.00 120.00  240
 14  \w   -107.00 -32.00   0.50    0.77    -- -105.00 108.00 -37.93  150
 15  \w   -126.00 -31.00   0.50    0.77    -- -105.00 144.00 116.34  190
 16  \w     35.00  71.00   0.50    0.77    --  108.84 -61.00 -30.00   72
 17  \w     37.00 112.00   0.50    0.77    --  108.84-125.00  90.00  150
 18  \w     87.00 176.00   0.50    0.77    --  108.84  45.00  30.00  178
 19  \w     35.00  71.00   0.50    0.77    --  108.84 -61.00 120.00   72
 20  \w     35.00  71.00   0.50    0.77    --  108.84 -61.00 -60.00   72
 21  \w     34.00 105.00   0.50    0.77    --  108.84 -95.00  90.00  142
 22  \w     35.00 105.00   0.50    0.77    --  108.84 -77.00-120.00  140
 23  \w     34.00 105.00   0.50    0.77    --  108.84 -95.00  90.00  142
 24  \w     59.00 176.00   0.50    0.77    --  108.84  15.00   0.00  234
 25  \w     80.00 176.00   0.50    0.77    --  108.84  77.00-120.00  192
 26  \w     87.00 176.00   0.50    0.77    --  108.84  45.00  30.00  178
 27  \w     34.00 105.00   0.50    0.77    --  108.84 -95.00-150.00  142
 28  \w     35.00  71.00   0.50    0.77    --  108.84 -61.00-150.00   72
 29  \w     37.00 112.00   0.50    0.77    --  108.84-125.00 -30.00  150
 30  \w     37.00 112.00   0.50    0.77    --  108.84-125.00-150.00  150
 31  \w     37.00 112.00   0.50    0.77    --  108.84-125.00  60.00  150
 32  \w     35.00 105.00   0.50    0.77    --  108.84 -77.00 -60.00  140
 33  \w     74.00 176.00   0.50    0.77    --  108.84 125.00-150.00  204
 34  \w     35.00  71.00   0.50    0.77    --  108.84 -61.00   0.00   72
 35  \w     80.00 176.00   0.50    0.77    --  108.84  77.00-120.00  192
 36  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00  30.00  206
 37  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00 -30.00  206
 38  \w   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00-120.00  194
 39  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00-180.00  206
 40  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00 150.00  206
 41  \w    -43.00  35.00   0.50    0.19    --  -42.60  38.00  90.00  156
 42  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00  90.00  206
 43  \w   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00-150.00  206
 44  \w     21.00 117.00   0.50    0.19    --   42.60  57.00 -90.00  192
 45  \w   -175.00 -82.00   0.50    0.77    -- -105.00 -44.00-163.92  186
 46  \w   -175.00 -82.00   0.50    0.77    -- -105.00 -44.00  -8.90  186
 47  \w   -175.00 -82.00   0.50    0.77    -- -105.00 -43.00  99.60  186
 48  \w   -175.00 -81.00   0.50    0.77    -- -105.00 -30.00-150.00  188
 49  \w   -117.00 -14.00   0.50    0.19    --  -42.72 -77.00 -90.00  206
 50  \w   -120.00 -19.00   0.50    0.19    --  -42.72 -38.00 -60.00  202
 51  \w   -117.00 -20.00   0.50    0.19    --  -42.72 -57.00  30.00  194
 52  \w   -121.00 -41.00   0.50    0.19    --  -42.72-178.00 -90.00  160
 53  \w   -120.00 -19.00   0.50    0.19    --  -42.72 -38.00 150.00  202
 54  \w     14.00 117.00   0.50    0.19    --   42.72  77.00-180.00  206
 55  \w     21.00 117.00   0.50    0.19    --   42.72  57.00  30.00  192
 56  \w   -108.00 -83.00   0.50    0.77    -- -105.00 110.00 140.58   50
 57  \w     56.00  82.00   0.50    0.77    --  108.84 -77.00 -30.00   52
 58  \w   -117.00 -19.00   0.50    0.19    --  -42.72 -65.00 170.82  196
 59  \w   -123.00 -12.00   0.50    0.19    --  -42.72 -19.00-150.00  222
 60  \w    -36.00  18.00   0.50    0.19    --   42.72   0.00-180.00  108
 61  \w    -34.00  43.00   0.50    0.19    --   42.72 -38.00   0.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1295339000
_diffrn_orient_matrix_UB_12      0.0421729000
_diffrn_orient_matrix_UB_13      0.0669301000
_diffrn_orient_matrix_UB_21      -0.1067472000
_diffrn_orient_matrix_UB_22      -0.0284109000
_diffrn_orient_matrix_UB_23      0.0775162000
_diffrn_orient_matrix_UB_31      0.0676793000
_diffrn_orient_matrix_UB_32      -0.1253064000
_diffrn_orient_matrix_UB_33      0.0048976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.306
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+3.8193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4964
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           d-42-20250106-cu_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_database_code               1574601
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(7)
 0.06(7)
2. 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
3. Restrained distances
 C3-C2 \\sim C3A-C2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C3A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O005) \\sim Ueq, Uanis(C006) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0001
Uanis(C00P) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(Zn02) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0001
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C017(H017), C018(H018)
6.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00S(H00S), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011)
6.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I), C3(H3A,H3B,
 H3C), C3A(H3AA,H3AB,H3AC)
6.d Idealised tetrahedral OH refined as rotating group:
 O009(H009), O00C(H00C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38977
_shelx_fab_checksum              4316
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.758