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_1574604
_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         'C24 H22 N4 O14 Zn2'
_chemical_formula_sum            'C24 H22 N4 O14 Zn2'
_chemical_formula_weight         721.19
_chemical_name_systematic        L-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                 92.0730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.54460(10)
_cell_length_b                   11.37800(10)
_cell_length_c                   14.95310(10)
_cell_measurement_reflns_used    21384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0890
_cell_measurement_theta_min      4.8590
_cell_volume                     1452.80(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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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     37.00 112.00   0.50    0.37    --  108.84-125.00 -90.00  150
  2  \w     39.00 122.00   0.50    0.09    --   42.72-178.00   0.00  166
  3  \w     37.00 112.00   0.50    0.37    --  108.84-125.00  30.00  150
  4  \w     37.00 112.00   0.50    0.37    --  108.84-125.00 120.00  150
  5  \w     37.00 112.00   0.50    0.37    --  108.84-125.00 120.00  150
  6  \w     37.00 112.00   0.50    0.37    --  108.84-125.00 150.00  150
  7  \w     34.00 105.00   0.50    0.37    --  108.84 -95.00   0.00  142
  8  \w     34.00 105.00   0.50    0.37    --  108.84 -95.00  60.00  142
  9  \w     34.00 105.00   0.50    0.37    --  108.84 -95.00 -60.00  142
 10  \w     34.00 105.00   0.50    0.37    --  108.84 -95.00 -90.00  142
 11  \w     34.00 105.00   0.50    0.37    --  108.84 -95.00-180.00  142
 12  \w    -37.00  26.00   0.50    0.09    --   42.72 -19.00-120.00  126
 13  \w     35.00  71.00   0.50    0.37    --  108.84 -61.00  90.00   72
 14  \w     35.00  71.00   0.50    0.37    --  108.84 -61.00 120.00   72
 15  \w     41.00 122.00   0.50    0.09    --   42.72 178.00 -60.00  162
 16  \w     85.00 176.00   0.50    0.37    --  108.84  30.00 -60.00  182
 17  \w     87.00 176.00   0.50    0.37    --  108.84  45.00-120.00  178
 18  \w     86.00 176.00   0.50    0.37    --  108.84  61.00-180.00  180
 19  \w     86.00 176.00   0.50    0.37    --  108.84  61.00-180.00  180
 20  \w     86.00 176.00   0.50    0.37    --  108.84  61.00-150.00  180
 21  \w     80.00 176.00   0.50    0.37    --  108.84  77.00  90.00  192
 22  \w     87.00 176.00   0.50    0.37    --  108.84  45.00 150.00  178
 23  \w    -26.00  38.00   0.50    0.09    --  -42.72  19.00  30.00  128
 24  \w    -43.00  35.00   0.50    0.09    --  -42.72  38.00 120.00  156
 25  \w   -122.00 -39.00   0.50    0.09    --  -42.72 178.00  30.00  166
 26  \w   -120.00 -31.00   0.50    0.37    -- -105.00 137.00-155.65  178
 27  \w   -120.00 -31.00   0.50    0.37    -- -105.00 137.00-155.65  178
 28  \w   -112.00 -33.00   0.50    0.37    -- -105.00 125.00-120.00  158
 29  \w   -105.00 -31.00   0.50    0.37    -- -105.00  77.00-150.00  148
 30  \w   -123.00 -12.00   0.50    0.09    --  -42.72 -19.00 -30.00  222
 31  \w   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00  60.00  206
 32  \w   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00  90.00  206
 33  \w   -120.00 -19.00   0.50    0.09    --  -42.72 -38.00 150.00  202
 34  \w   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00 -30.00  206
 35  \w   -117.00 -20.00   0.50    0.09    --  -42.72 -57.00 -30.00  194
 36  \w   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00 -90.00  206
 37  \w   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00-180.00  206
 38  \w   -175.00 -77.00   0.50    0.37    -- -105.00 -74.00 -17.96  196
 39  \w   -175.00 -78.00   0.50    0.37    -- -105.00 -72.00   9.50  194
 40  \w   -175.00 -78.00   0.50    0.37    -- -105.00 -71.00  57.22  194
 41  \w   -175.00 -81.00   0.50    0.37    -- -105.00 -74.00  77.20  188
 42  \w   -175.00 -77.00   0.50    0.37    -- -105.00 -74.00 164.00  196
 43  \w   -175.00 -81.00   0.50    0.37    -- -105.00 -61.00  87.91  188
 44  \w   -175.00 -78.00   0.50    0.37    -- -105.00 -71.00  57.22  194
 45  \w   -175.00 -81.00   0.50    0.37    -- -105.00 -61.00  22.02  188
 46  \w   -121.00 -41.00   0.50    0.09    --  -42.72-178.00   0.00  160
 47  \w   -121.00 -41.00   0.50    0.09    --  -42.72-178.00   0.00  160
;
_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      -0.1667849000
_diffrn_orient_matrix_UB_12      -0.0515650000
_diffrn_orient_matrix_UB_13      -0.0010494000
_diffrn_orient_matrix_UB_21      0.0377785000
_diffrn_orient_matrix_UB_22      -0.0754379000
_diffrn_orient_matrix_UB_23      -0.0819872000
_diffrn_orient_matrix_UB_31      0.0576698000
_diffrn_orient_matrix_UB_32      -0.0999178000
_diffrn_orient_matrix_UB_33      0.0624383000
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.333
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36040
_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    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0860P)^2^+2.7810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5340
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           l-42-20250106-cu_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_database_code               1574604
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(9)
 0.50(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O00J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(C00V) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C012(H012), C018(H018)
4.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00C), C016(H01D,H01E)
4.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q), C00U(H00U), C00W(H00W),
 C013(H013), C015(H015)
4.d Idealised Me refined as rotating group:
 C00V(H00D,H00E,H00F), C011(H01A,H01B,H01C)
4.e Idealised tetrahedral OH refined as rotating group:
 O004(H004), O00B(H00B)
;
_shelx_res_checksum              87307
_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 2.448
_oxdiff_exptl_absorpt_empirical_full_min 0.704