Utilizing the aggregation-induced emission phenomenon to visualize spontaneous molecular directed motion in the solid state
Liu, Jianxun; Xing, Chang; Wei, Donghui; Deng, Qianqian; Yang, Cuiping; Peng, Qiuchen; Hou, Hongwei; Li, Yuanyuan; Li, Kai; Materials Chemistry Frontiers 3 (2019) 2746–; doi:10.1039/C9QM00586B

data_1554691
_publ_section_title
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 Utilizing the aggregation-induced emission phenomenon to visualize
 spontaneous molecular directed motion in the solid state
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_journal_issue                   12
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2746
_journal_paper_doi               10.1039/C9QM00586B
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C15 H15 N O2'
_chemical_formula_sum            'C15 H15 N O2'
_chemical_formula_weight         241.28
_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
_audit_block_doi                 10.5517/ccdc.csd.cc235s58
_audit_creation_date             2019-01-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-21 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.165(2)
_cell_angle_beta                 90.331(3)
_cell_angle_gamma                90.002(3)
_cell_formula_units_Z            4
_cell_length_a                   6.2682(5)
_cell_length_b                   7.1504(5)
_cell_length_c                   28.857(2)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.332
_cell_measurement_theta_min      2.831
_cell_volume                     1289.94(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22625
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.6592.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0547P)^2^+0.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3413
_reflns_number_total             5963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00586b3.cif
_cod_data_source_block           a_a
_cod_original_cell_volume        1289.92(17)
_cod_database_code               1554691
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C00X(H00D,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C00Z(H00I,H00N,H00O), C010(H01A,H01B,H01C)
2.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_olex2_submission_special_instructions 'No special instructions were received'