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_1574599
_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 H26 N4 O12 Zn2'
_chemical_formula_sum            'C26 H26 N4 O12 Zn2'
_chemical_formula_weight         717.25
_chemical_name_systematic        L-6
_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   mixed
_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                   8.60820(10)
_cell_length_b                   11.3392(2)
_cell_length_c                   14.3006(3)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.1670
_cell_measurement_theta_min      3.0520
_cell_volume                     1395.88(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.938
_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     44.00  70.00   0.50    0.05    --  113.25 -61.00 150.00   52
  2  \w     44.00  71.00   0.50    0.05    --  113.25 -61.00  60.00   54
  3  \w     43.00  71.00   0.50    0.05    --  113.25 -61.00  30.00   56
  4  \w     41.00  69.00   0.50    0.05    --  113.25 -61.00 -30.00   56
  5  \w     99.00 171.00   0.50    0.05    --  113.25  30.00 -90.00  144
  6  \w    110.00 176.00   0.50    0.05    --  113.25  38.00-168.00  132
  7  \w     56.00 100.00   0.50    0.05    --   47.60 151.00-144.00   88
  8  \w     86.00 120.00   0.50    0.05    --   47.60  57.00-120.00   68
  9  \w     40.00  66.00   0.50    0.05    --   47.60  57.00-120.00   52
 10  \w    -22.00  19.00   0.50    0.05    --  -47.60  19.00  90.00   82
 11  \w    -62.00 -34.00   0.50    0.05    -- -105.00  61.00  60.00   56
 12  \w    -97.00 -72.00   0.50    0.05    -- -105.00 122.00  54.00   50
 13  \w   -131.00 -76.00   0.50    0.05    -- -105.00  84.00 -19.00  110
 14  \w    -69.00 -39.00   0.50    0.05    -- -105.00  61.00 -30.00   60
 15  \w    -74.00 -26.00   0.50    0.05    --  -47.60 151.00-144.00   96
;
_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      -0.1719712000
_diffrn_orient_matrix_UB_12      0.0268601000
_diffrn_orient_matrix_UB_13      0.0208886000
_diffrn_orient_matrix_UB_21      -0.0476017000
_diffrn_orient_matrix_UB_22      -0.1159821000
_diffrn_orient_matrix_UB_23      -0.0482160000
_diffrn_orient_matrix_UB_31      0.0137429000
_diffrn_orient_matrix_UB_32      -0.0654395000
_diffrn_orient_matrix_UB_33      0.0940498000
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5151
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.093
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22917
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_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         1.283
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+4.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                2335
_reflns_number_total             2553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           l-6_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_database_code               1574599
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O Zn'
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.66(14)
 0.34(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00N-C00E
 1.52 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C00E) \\sim Ueq, Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00K) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00E) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
5.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00K(H00K)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J)
5.c Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00D), C00N(H00L,H00M,H00N)
;
_shelx_res_checksum              42033
_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 3.392
_oxdiff_exptl_absorpt_empirical_full_min 0.625