Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction
Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.9b11180

data_1557215
_publ_section_title
;
 Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of
 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation
 versus Intermolecular Interaction
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b11180
_journal_year                    2020
_chemical_formula_sum            'C29 H21 N'
_chemical_formula_weight         383.47
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.172(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5332(10)
_cell_length_b                   11.857(2)
_cell_length_c                   31.179(6)
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.61
_cell_volume                     2045.6(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18605
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.837
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            rodlike
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       white
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0500
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3117
_reflns_number_total             4660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b11180_si_004.cif
_cod_data_source_block           YZF3733_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557215
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6745
_shelx_hkl_checksum              78876