Hierarchical chiral MOFs with the induced chirality of AIE ligands exhibiting non-reciprocal CPL.
Fu, Hong-Ru; Ren, Dan-Dan; Zhang, Kun; Wang, Shuang; Yang, Xu-Jing; Ding, Qing-Rong; Wu, Ya-Pan; Chemical communications (Cambridge, England) 60 (2024) 6182–6185; doi:10.1039/d4cc00925h

data_7133060
_publ_section_title
;
 Hierarchical chiral MOFs with the induced chirality of AIE ligands
 exhibiting non-reciprocal CPL.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6182
_journal_page_last               6185
_journal_paper_doi               10.1039/d4cc00925h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C45 H34 N4 O13 Zn4'
_chemical_formula_sum            'C45 H34 N4 O13 Zn4'
_chemical_formula_weight         1100.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6827(4)
_cell_length_b                   14.1989(7)
_cell_length_c                   29.7700(14)
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5620
_cell_measurement_theta_min      4.0230
_cell_volume                     5783.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_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    -29.00   6.00   1.00   16.63    --  -15.84 -77.00-120.00   35
  2  \w      4.00  48.00   1.00   16.63    --   17.09  38.00  60.00   44
  3  \w     -8.00  87.00   1.00   16.63    --   17.09  19.00 -60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145292000
_diffrn_orient_matrix_UB_12      0.0046348000
_diffrn_orient_matrix_UB_13      -0.0227428000
_diffrn_orient_matrix_UB_21      0.0171746000
_diffrn_orient_matrix_UB_22      -0.0471545000
_diffrn_orient_matrix_UB_23      0.0001190000
_diffrn_orient_matrix_UB_31      -0.0467139000
_diffrn_orient_matrix_UB_32      -0.0158879000
_diffrn_orient_matrix_UB_33      -0.0070336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12140
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.2395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                10065
_reflns_number_total             12140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00925h2.cif
_cod_data_source_block           LCF-16_auto_sq
_cod_depositor_comments
'Adding full bibliography for 7133057--7133060.cif.'
_cod_database_code               7133060
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1O1N1H1Zn1
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.739
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C43-C42
 1.5 with sigma of 0.1
3. Others
 Fixed Sof: C38(0.5) C22(0.5) C21(0.5) C19(0.5) C23(0.5) C31(0.5) C37(0.5)
 C36(0.5)
4.a Ternary CH refined with riding coordinates:
 C41(H41)
4.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C32(H32A,H32B), C48(H48A,H48B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C1(H1), C13(H13), C15(H15), C4(H4), C2(H2), C12(H12),
 C9(H9), C6(H6)
4.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C39(H39A,H39B,
 H39C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              32029
_shelx_fab_checksum              15200
_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 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.860