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_1574603
_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_absolute_configuration ad
_chemical_formula_moiety         'C26 H24 N5 O12 Zn2'
_chemical_formula_sum            'C26 H24 N5 O12 Zn2'
_chemical_formula_weight         729.24
_chemical_name_systematic        L-24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.38010(10)
_cell_length_b                   8.56240(10)
_cell_length_c                   14.65340(10)
_cell_measurement_reflns_used    26385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0590
_cell_measurement_theta_min      3.0200
_cell_volume                     1427.84(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 0.997
_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     34.00 105.00   0.50    0.08    --  108.84 -95.00-120.00  142
  2  \w     37.00 112.00   0.50    0.08    --  108.84-125.00 -30.00  150
  3  \w     34.00 105.00   0.50    0.08    --  108.84 -95.00 -30.00  142
  4  \w     34.00 105.00   0.50    0.08    --  108.84 -95.00  30.00  142
  5  \w     34.00 105.00   0.50    0.08    --  108.84 -95.00  60.00  142
  6  \w     34.00 105.00   0.50    0.08    --  108.84 -95.00 120.00  142
  7  \w     34.00 105.00   0.50    0.08    --  108.84 -95.00  90.00  142
  8  \w     35.00 105.00   0.50    0.08    --  108.84 -77.00 120.00  140
  9  \w    -34.00  43.00   0.50    0.05    --   42.60 -38.00   0.00  154
 10  \w    -37.00  26.00   0.50    0.05    --   42.60 -19.00 120.00  126
 11  \w     35.00  71.00   0.50    0.08    --  108.84 -61.00 -30.00   72
 12  \w     35.00 105.00   0.50    0.08    --  108.84 -77.00 -60.00  140
 13  \w     35.00  71.00   0.50    0.08    --  108.84 -61.00-120.00   72
 14  \w     85.00 176.00   0.50    0.08    --  108.84  30.00 -30.00  182
 15  \w     87.00 176.00   0.50    0.08    --  108.84  45.00 -90.00  178
 16  \w     87.00 176.00   0.50    0.08    --  108.84  45.00-120.00  178
 17  \w     86.00 176.00   0.50    0.08    --  108.84  61.00-150.00  180
 18  \w     87.00 176.00   0.50    0.08    --  108.84  45.00-150.00  178
 19  \w     87.00 176.00   0.50    0.08    --  108.84  45.00-150.00  178
 20  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00 120.00  206
 21  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00  90.00  206
 22  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00  30.00  206
 23  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00 -60.00  206
 24  \w   -117.00 -20.00   0.50    0.05    --  -42.60 -57.00-120.00  194
 25  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00-180.00  206
 26  \w   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00-150.00  206
 27  \w   -120.00 -19.00   0.50    0.05    --  -42.60 -38.00 -90.00  202
 28  \w   -112.00 -33.00   0.50    0.08    -- -105.00 125.00-150.00  158
 29  \w   -112.00 -33.00   0.50    0.08    -- -105.00 125.00 -30.00  158
 30  \w   -112.00 -33.00   0.50    0.08    -- -105.00 125.00 -30.00  158
 31  \w   -122.00 -39.00   0.50    0.05    --  -42.60 178.00 -90.00  166
 32  \w   -105.00 -31.00   0.50    0.08    -- -105.00  77.00 -90.00  148
 33  \w    -71.00 -31.00   0.50    0.08    -- -105.00  61.00  30.00   80
 34  \w    -71.00 -31.00   0.50    0.08    -- -105.00  61.00 120.00   80
 35  \w   -175.00 -76.00   0.50    0.08    -- -105.00 -77.00  60.00  198
 36  \w   -175.00 -76.00   0.50    0.08    -- -105.00 -76.00 -17.96  198
 37  \w   -175.00 -78.00   0.50    0.08    -- -105.00 -73.00  81.09  194
 38  \w   -175.00 -76.00   0.50    0.08    -- -105.00 -76.00 -46.97  198
 39  \w   -175.00 -82.00   0.50    0.08    -- -105.00 -62.00  19.54  186
 40  \w   -175.00 -78.00   0.50    0.08    -- -105.00 -72.00 -73.24  194
 41  \w   -175.00 -77.00   0.50    0.08    -- -105.00 -75.00-157.63  196
 42  \w   -175.00 -81.00   0.50    0.08    -- -105.00 -64.00-151.83  188
 43  \w   -175.00 -76.00   0.50    0.08    -- -105.00 -77.00 -90.00  198
 44  \w   -175.00 -83.00   0.50    0.08    -- -105.00 -51.00 -18.82  184
 45  \w   -175.00 -81.00   0.50    0.08    -- -105.00 -61.00  51.13  188
 46  \w   -175.00 -81.00   0.50    0.08    -- -105.00 -61.00  82.87  188
 47  \w   -175.00 -83.00   0.50    0.08    -- -105.00 -45.00  90.00  184
 48  \w   -175.00 -82.00   0.50    0.08    -- -105.00 -47.00 115.78  186
 49  \w   -175.00 -82.00   0.50    0.08    -- -105.00 -60.00 140.97  186
 50  \w   -175.00 -82.00   0.50    0.08    -- -105.00 -44.00 154.63  186
 51  \w   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 150.00  160
 52  \w   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 120.00  160
 53  \w   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 -60.00  160
 54  \w   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 -60.00  160
 55  \w   -121.00 -41.00   0.50    0.05    --  -42.72-178.00 -30.00  160
 56  \w   -117.00 -20.00   0.50    0.05    --  -42.72 -57.00 -60.00  194
 57  \w   -120.00 -19.00   0.50    0.05    --  -42.72 -38.00  90.00  202
 58  \w   -117.00 -14.00   0.50    0.05    --  -42.72 -77.00   0.00  206
 59  \w     14.00 117.00   0.50    0.05    --   42.72  77.00 -30.00  206
 60  \w     21.00 117.00   0.50    0.05    --   42.72  57.00   0.00  192
 61  \w     21.00 117.00   0.50    0.05    --   42.72  57.00 -90.00  192
;
_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      -0.0057438000
_diffrn_orient_matrix_UB_12      -0.0830010000
_diffrn_orient_matrix_UB_13      -0.1418217000
_diffrn_orient_matrix_UB_21      -0.1049319000
_diffrn_orient_matrix_UB_22      0.0071924000
_diffrn_orient_matrix_UB_23      0.0050309000
_diffrn_orient_matrix_UB_31      0.0024710000
_diffrn_orient_matrix_UB_32      0.1067490000
_diffrn_orient_matrix_UB_33      -0.1105643000
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.239
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02555
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0698P)^2^+3.8179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2872
_reflns_number_total             2946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           l-24-0106-cu_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_database_code               1574603
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.59(13)
 0.41(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C00H
 1.47 with sigma of 0.01
 N2-C00E
 2.38 with sigma of 0.01
4. Restrained planarity
 C00E, C00F, C00H, N2
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Fixed Sof: N2(0.5) H2A(0.5) H2B(0.5)
7.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00I(H00I)
7.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00J(H00J), C00M(H00M)
7.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
7.d Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00N(H00E,H00F,H00H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39694
_shelx_fab_checksum              20029
_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 7.045
_oxdiff_exptl_absorpt_empirical_full_min 0.707