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_1574602
_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         'C2.6 H2.4 N0.4 O1.2 Zn0.2'
_chemical_formula_sum            'C2.6 H0.05 N0.4 O1.2 Zn0.2'
_chemical_formula_weight         69.15
_chemical_name_systematic        D-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   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            20
_cell_length_a                   8.5952(2)
_cell_length_b                   11.3099(2)
_cell_length_c                   14.1931(3)
_cell_measurement_reflns_used    25134
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      30.7400
_cell_measurement_theta_min      2.2740
_cell_volume                     1379.72(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_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    -18.00  40.00   0.50    0.51    --    6.45 -99.00  90.00  116
  2  \w    -18.00  40.00   0.50    0.51    --    6.45 -99.00 150.00  116
  3  \w    -10.00  79.00   0.50    0.51    --    6.45  57.00 120.00  178
  4  \w    -17.00  79.00   0.50    0.51    --    6.45  77.00 -30.00  192
  5  \w     -8.00  80.00   0.50    0.51    --    6.45  38.00 -90.00  176
  6  \w    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -30.00  116
  7  \w    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -90.00  116
  8  \w    -67.00  19.00   0.50    0.51    --    6.45 -38.00-180.00  172
  9  \w    -18.00  40.00   0.50    0.51    --    6.45 -99.00-180.00  116
 10  \w    -18.00  28.00   0.50    0.51    --   -5.59 -99.00-180.00   92
 11  \w    -21.00  70.00   0.50    0.51    --   -5.59  19.00   0.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338500000
_diffrn_orient_matrix_UB_12      0.0361726000
_diffrn_orient_matrix_UB_13      0.0353307000
_diffrn_orient_matrix_UB_21      0.0554968000
_diffrn_orient_matrix_UB_22      -0.0447999000
_diffrn_orient_matrix_UB_23      0.0095881000
_diffrn_orient_matrix_UB_31      0.0508516000
_diffrn_orient_matrix_UB_32      0.0248489000
_diffrn_orient_matrix_UB_33      -0.0340132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
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    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.088(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.8969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                3506
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           d-6-20250105_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_original_formula_sum        'C2.60 H0.05 N0.40 O1.20 Zn0.20'
_cod_database_code               1574602
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00M(H00B,H00C,H00H), C00O(H00I,H00L,H00M)
;
_shelx_res_checksum              75590
_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 3.637
_oxdiff_exptl_absorpt_empirical_full_min 0.884