Enhanced chiroptical activity for narrow deep-blue emission in axial chiral frameworks <i>via</i> three-dimensional interlocking.
Mo, Xuechao; Chen, Guohao; Li, Yulan; Xiao, Biao; Chen, Xuefeng; Yin, Xiaojun; Yang, Chuluo; Chemical science 15 (2024) 17663–17670; doi:10.1039/d4sc05056h

data_1573006
_publ_section_title
;
 Enhanced chiroptical activity for narrow deep-blue emission in axial
 chiral frameworks <i>via</i> three-dimensional interlocking.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17663
_journal_page_last               17670
_journal_paper_doi               10.1039/d4sc05056h
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C H2 Cl2), C40 H26 N2'
_chemical_formula_sum            'C42 H30 Cl4 N2'
_chemical_formula_weight         704.48
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8096(2)
_cell_length_b                   11.2175(3)
_cell_length_c                   38.8558(9)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      68.233
_cell_measurement_theta_min      4.102
_cell_volume                     3403.93(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.102
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.5524.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0627P)^2^+3.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5737
_reflns_number_total             6152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05056h2.cif
_cod_data_source_block           cu_230607_r_bcz_ph_0602_0m
_cod_database_code               1573006
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.563
_shelx_estimated_absorpt_t_min   0.291
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.85(3)
 0.15(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C41(H41A,H41B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C27(H27), C20(H20), C10(H10), C22(H22), C28(H28),
 C30(H30), C37(H37), C23(H23), C29(H29), C40(H40), C38(H38), C13(H13), C6(H6),
 C21(H21), C5(H5), C39(H39), C12(H12), C3(H3), C11(H11), C4(H4)
;
_shelx_res_checksum              78239
_shelx_hkl_checksum              9269
_olex2_submission_special_instructions 'No special instructions were received'