The HOF structures of nitrotetraphenylethene derivatives provide new insights into the nature of AIE and a way to design mechanoluminescent materials
Yu, Tao; Ou, Depei; Yang, Zhiyong; Huang, Qiuyi; Mao, Zhu; Chen, Junru; Zhang, Yi; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chi, Zhenguo; Chem. Sci. 8 (2017) 1163–; doi:10.1039/C6SC03177C

data_1544249
_publ_section_title
;
 The HOF structures of nitrotetraphenylethene derivatives provide new
 insights into the nature of AIE and a way to design mechanoluminescent
 materials
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1163
_journal_paper_doi               10.1039/C6SC03177C
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C26 H18 N2 O4'
_chemical_formula_weight         422.42
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4899(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.52308(18)
_cell_length_b                   8.79827(18)
_cell_length_c                   22.9441(4)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6980
_cell_measurement_theta_min      3.8530
_cell_volume                     2114.53(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7848
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.853
_diffrn_reflns_theta_min         3.871
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.740
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0606P)^2^+0.4502P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3644
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03177c2.cif
_cod_data_source_block           p4-2no2
_cod_depositor_comments
'Adding full bibliography for 1544247--1544249.cif.'
_cod_database_code               1544249
_shelxl_version_number           2013-2
_shelx_res_checksum              26170