Wavelength-dependent tri-state photoswitching in crystals <i>via</i> synergistic dimer confinement and charge-transfer stacking.
Huang, Zhi; Wei, Jianwei; Wang, Xiang-Yu; Xu, Shaojie; Huang, Ling; Zeng, Le; Materials horizons 12 (2025) 9079–9086; doi:10.1039/d5mh01024a

data_1575191
_publ_section_title
;
 Wavelength-dependent tri-state photoswitching in crystals <i>via</i>
 synergistic dimer confinement and charge-transfer stacking.
;
_journal_issue                   21
_journal_name_full               'Materials horizons'
_journal_page_first              9079
_journal_page_last               9086
_journal_paper_doi               10.1039/d5mh01024a
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C42 H38 N6 O16 Sr2, C14 H10'
_chemical_formula_sum            'C56 H48 N6 O16 Sr2'
_chemical_formula_weight         1236.24
_chemical_name_common            Sr-NDI@An
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.42240(10)
_cell_length_b                   28.42240(10)
_cell_length_c                   13.71600(10)
_cell_measurement_reflns_used    55125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5170
_cell_measurement_theta_min      2.1910
_cell_volume                     11080.23(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            77236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.821
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       rod
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.458
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1259P)^2^+57.4526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5711
_reflns_number_total             5796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01024a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1575190--1575191.cif.'
_cod_original_cell_volume        11080.24(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1575191
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6480(19)
 0.3520(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C106-C107 = C101-C207
 1.39 with sigma of 0.02
 C206-C207 = C201-C107
 1.39 with sigma of 0.02
 C107-C105 \\sim C107-C101
 with sigma of 0.02
 C207-C205 \\sim C207-C201
 with sigma of 0.02
4. Restrained planarity
 C101, C102, C103, C104, C105, C106, C107, C201, C202, C203, C204, C205, C206,
 C207
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207: within
2.8A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2.8A
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
6. Others
 Fixed Sof: C101(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5)
 H104(0.5) C105(0.5) H105(0.5) C106(0.5) C107(0.5) H107(0.5) C201(0.5)
 C202(0.5) H202(0.5) C203(0.5) H203(0.5) C204(0.5) H204(0.5) C205(0.5)
 H205(0.5) C206(0.5) C207(0.5) H207(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C29(H29), C30(H30), C35(H35), C9(H9), C4(H4), C102(H102),
 C103(H103), C104(H104), C105(H105), C107(H107), C202(H202), C203(H203),
 C204(H204), C205(H205), C207(H207)
7.b Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106), C201(C202,C203,C204,C205,C206)
7.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              23533
_olex2_submission_special_instructions 'No special instructions were received'