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_7133057
_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_absolute_configuration ads
_chemical_formula_moiety         'C56 H46 Cd2 N6 O10'
_chemical_formula_sum            'C56 H46 Cd2 N6 O10'
_chemical_formula_weight         1187.79
_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             2023-05-24
_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                   9.6443(3)
_cell_length_b                   17.6700(6)
_cell_length_c                   36.6530(10)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8420
_cell_measurement_theta_min      3.6920
_cell_volume                     6246.2(3)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20715
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_min         3.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.868
_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_colour            'clear greenish green'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 2892 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13045
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+0.7181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.870
_reflns_Friedel_fraction_max     0.667
_reflns_number_gt                10286
_reflns_number_total             13045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00925h2.cif
_cod_data_source_block           LCF-15_auto_sqd
_cod_depositor_comments
'Adding full bibliography for 7133057--7133060.cif.'
_cod_database_code               7133057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.867
_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. Uiso/Uaniso restraints and constraints
Uanis(C01Z) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C020) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C01V) \\sim Ueq, Uanis(C01Z) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C01H(H01H)
3.b Secondary CH2 refined with riding coordinates:
 C01Y(H01V,H01X), C021(H02D,H02E)
3.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W)
3.d Idealised Me refined as rotating group:
 C01V(H01C,H01E,H01F), C020(H02A,H02B,H02C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              44155
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20