Pyrene-based blue AIEgens: tunable intramolecular conjugation, good hole mobility and reversible mechanochromism
Jie Yang; Qingxun Guo; Xiaodong Wen; Xuming Gao; Qian Peng; Qianqian Li; Dongge Ma; Zhen Li; Journal of Materials Chemistry C 4 (2016) 8506–8513; doi:10.1039/C6TC02533A

data_7235018
_publ_section_title
;
 Pyrene-based blue AIEgens: tunable intramolecular conjugation, good hole
 mobility and reversible mechanochromism
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8506
_journal_page_last               8513
_journal_paper_doi               10.1039/C6TC02533A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C34 H34 Br2'
_chemical_formula_weight         602.45
_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
_cell_angle_alpha                73.632(13)
_cell_angle_beta                 79.944(12)
_cell_angle_gamma                89.367(13)
_cell_formula_units_Z            2
_cell_length_a                   10.167(11)
_cell_length_b                   10.880(11)
_cell_length_c                   14.496(15)
_cell_measurement_reflns_used    8802
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.30
_cell_volume                     1514(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33585
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    2.697
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0472
_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^)+0.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-8506.cif
_cod_data_source_block           a00101
_cod_depositor_comments
;

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.19 H2.19 Br0.13'
_cod_original_formula_weight         38.87
_cod_original_formula_units_Z            31
_cod_database_code               7235018
_shelx_res_checksum              438
_shelx_hkl_checksum              97842