Substituent-modulated organic single crystals with rapid natural light photomechanical response
Wang, Zhengcheng; Gao, Lin; Yu, Qi; Wang, Guo-Ming; Chemical Communications  (2026) –; doi:10.1039/D5CC05755H

data_7135326
_publ_section_title
;
 Substituent-modulated organic single crystals with rapid natural light
 photomechanical response
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05755H
_journal_year                    2026
_chemical_formula_moiety         'C24 H14 F3 N'
_chemical_formula_sum            'C24 H14 F3 N'
_chemical_formula_weight         373.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.522(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.67530(10)
_cell_length_b                   36.9040(11)
_cell_length_c                   10.6315(3)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    303.3(4)
_cell_measurement_theta_max      74.0850
_cell_measurement_theta_min      2.3790
_cell_volume                     1803.49(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11705
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.371
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0770P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2537
_reflns_number_total             3584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05755h8.cif
_cod_data_source_block           ov_z-3an2pa-cf3_auto
_cod_database_code               7135326
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F2-C24 \\sim F0-C24
 with sigma of 0.02
 F1-C24 \\sim F4-C24
 with sigma of 0.02
 F3-C24 \\sim F5-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F1 \\sim C24 \\sim F0 \\sim F4 \\sim F5: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F0)=Sof(F4)=Sof(F5)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C10(H10), C1(H1), C23(H23), C22(H22), C11(H11), C13(H13),
 C19(H19), C12(H12), C4(H4), C2(H2), C20(H20), C3(H3)
;
_shelx_res_checksum              93944
_olex2_submission_special_instructions 'No special instructions were received'