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_1559740
_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         '2(F6 P), 4(H2 O), C38 H32 N2'
_chemical_formula_sum            'C38 H40 F12 N2 O4 P2'
_chemical_formula_weight         878.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-11-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.95929(17)
_cell_length_b                   28.8471(3)
_cell_length_c                   8.98775(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4137.77(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            23065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.876
_diffrn_reflns_theta_min         5.154
_exptl_absorpt_coefficient_mu    1.812
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1808
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0689P)^2^+3.7938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3783
_reflns_number_total             4140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh01251c2.cif
_cod_data_source_block           htao21cult
_cod_depositor_comments
'Adding full bibliography for 1559739--1559741.cif.'
_cod_original_cell_volume        4137.78(7)
_cod_database_code               1559740
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) H1D(0.5) H1E(0.5) H2A(0.5) H2B(0.5) H3A(0.5) H3B(0.5)
 O4(0.5) H4A(0.5) H4B(0.5)
4.a Riding coordinates:
 O1(H1D,H1E), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              9423
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'