Reversible mechanochromism and polarization modulation in an elastic organic crystal
Tang, Baolei; Yang, Xuesong; Chen, Donghe; Hu, Hanlin; Zhang, Hongyu; CrystEngComm 27 (2025) 6606–6610; doi:10.1039/D5CE00768B

data_7250874
_publ_section_title
;
 Reversible mechanochromism and polarization modulation in an elastic
 organic crystal
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6606
_journal_page_last               6610
_journal_paper_doi               10.1039/D5CE00768B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C31 H22 F6 N2)'
_chemical_formula_sum            'C62 H44 F12 N4'
_chemical_formula_weight         1073.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2nv6vl
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-28 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.466(15)
_cell_angle_beta                 93.783(17)
_cell_angle_gamma                90.299(16)
_cell_formula_units_Z            2
_cell_length_a                   8.200(3)
_cell_length_b                   18.575(8)
_cell_length_c                   18.646(8)
_cell_measurement_reflns_used    7958
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.71
_cell_volume                     2743(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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  0.1491
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         2.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.1049
_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^)+(0.1012P)^2^+3.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.3004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5305
_reflns_number_total             11759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00768b2.cif
_cod_data_source_block           111
_cod_depositor_comments          'Adding full bibliography for 7250874.cif.'
_cod_database_code               7250874
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00B(H00B), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Z(H00Z), C011(H011),
 C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01B), C01E(H01E),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020)
2.b Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C024(H02G,H02H,H02I), C025(H02D,H02E,H02F), C026(H02J,
 H02K,H02L)
;
_shelx_res_checksum              67022
_olex2_submission_special_instructions 'No special instructions were received'