A synergy between the push–pull electronic effect and twisted conformation for high-contrast mechanochromic AIEgens
Wang, Xiaoxuan; Qi, Chunxuan; Fu, Zhiyuan; Zhang, Haoke; Wang, Jianguo; Feng, Hai-Tao; Wang, Kai; Zou, Bo; Lam, Jacky W. Y.; Tang, Ben Zhong; Materials Horizons 8 (2021) 630–638; doi:10.1039/D0MH01251C

data_1559741
_publ_section_title
;
 A synergy between the push--pull electronic effect and twisted
 conformation for high-contrast mechanochromic AIEgens
;
_journal_issue                   2
_journal_name_full               'Materials Horizons'
_journal_page_first              630
_journal_page_last               638
_journal_paper_doi               10.1039/D0MH01251C
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C38 H32 N2, 2(F6 P)'
_chemical_formula_sum            'C38 H32 F12 N2 P2'
_chemical_formula_weight         806.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.188(2)
_cell_length_b                   9.2614(5)
_cell_length_c                   10.1379(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3480.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10151
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.090
_diffrn_reflns_theta_min         4.772
_exptl_absorpt_coefficient_mu    2.014
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1648
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0380P)^2^+2.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2974
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh01251c2.cif
_cod_data_source_block           htao21a
_cod_depositor_comments
'Adding full bibliography for 1559739--1559741.cif.'
_cod_database_code               1559741
_shelx_shelxl_version_number     2018/3
_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:
 C17(H17), C10(H10), C1(H1), C11(H11), C2(H2), C5(H5), C4(H4), C14(H14),
 C18(H18), C19(H19), C3(H3), C13(H13), C16(H16)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              60935
_olex2_submission_special_instructions 'No special instructions were received'