Strong solid emission and mechanofluorochromism of carbazole-based terephthalate derivatives adjusted by alkyl chains
Pengchong Xue; Jiabao Sun; Peng Chen; Peng Gong; Boqi Yao; Zhenqi Zhang; Chong Qian; Ran Lu; Journal of Materials Chemistry C 3 (2015) 4086–4092; doi:10.1039/C5TC00267B

data_7234183
_publ_section_title
;
 Strong solid emission and mechanofluorochromism of carbazole-based
 terephthalate derivatives adjusted by alkyl chains
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4086
_journal_page_last               4092
_journal_paper_doi               10.1039/C5TC00267B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C52 H60 N2 O4'
_chemical_formula_weight         777.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.388(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.598(3)
_cell_length_b                   10.1507(6)
_cell_length_c                   22.926(3)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      3.25
_cell_volume                     4540.8(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25547
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0053(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2474
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          4.588
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.4182
_reflns_number_gt                3694
_reflns_number_total             11529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4086.cif
_cod_data_source_block           2
_cod_original_cell_volume        4540.9(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7234183