Superstructure-induced enhancement of solid-state triphenylacrylonitrile photochromism <i>via</i> a macrocycle-mediated blocking strategy.
Li, Meng-Hao; Hui, Hui; Wang, Yan; Yang, Ying-Wei; Chemical science 17 (2026) 5745–5757; doi:10.1039/d5sc08539j

data_1576899
_publ_section_title
;
 Superstructure-induced enhancement of solid-state triphenylacrylonitrile
 photochromism <i>via</i> a macrocycle-mediated blocking strategy.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5745
_journal_page_last               5757
_journal_paper_doi               10.1039/d5sc08539j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '2(C4 H8 O2), C85 H72 N2 O8'
_chemical_formula_sum            'C93 H88 N2 O12'
_chemical_formula_weight         1425.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7269(8)
_cell_length_b                   22.0508(11)
_cell_length_c                   20.6123(11)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    271.00
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.730
_cell_volume                     7846.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      271.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            204316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.526
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9367.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         13916
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0653P)^2^+6.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10539
_reflns_number_total             13916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08539j2.cif
_cod_data_source_block           TPAN-P5-EA
_cod_database_code               1576899
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.995
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 O1, O2, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, O12, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C36(H36A,H36B), C43(H43A,H43B), C50(H50A,H50B), C57(H57A,H57B),
 C64(H64A,H64B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C34(H34),
  C38(H38), C41(H41), C45(H45), C48(H48), C52(H52), C55(H55), C59(H59),
 C62(H62), C74(H74), C75(H75), C77(H77), C78(H78), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C5(H5A,H5B,H5C), C8(H8A,H8B,
 H8C)
;
_shelx_res_checksum              29562
_olex2_submission_special_instructions 'No special instructions were received'