Pyrene-substituted ethenes: aggregation-enhanced excimer emission and highly efficient electroluminescence
Zhao, Zujin; Chen, Shuming; Lam, Jacky W. Y.; Wang, Zhiming; Lu, Ping; Mahtab, Faisal; Sung, Herman H. Y.; Williams, Ian D.; Ma, Yuguang; Kwok, Hoi Sing; Tang, Ben Zhong; Journal of Materials Chemistry 21 (2011) 7210–; doi:10.1039/c0jm04449k

data_7205932
_publ_section_title
;
 Pyrene-substituted ethenes: aggregation-enhanced excimer emission and
 highly efficient electroluminescence
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7210
_journal_paper_doi               10.1039/c0jm04449k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C47 H29 Cl3'
_chemical_formula_weight         700.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.119(8)
_cell_angle_beta                 89.166(6)
_cell_angle_gamma                71.187(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7695(6)
_cell_length_b                   13.3414(11)
_cell_length_c                   15.9829(11)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.26
_cell_measurement_theta_min      3.58
_cell_volume                     1722.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8722
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                4415
_reflns_number_total             5520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm04449k.txt
_cod_data_source_block           zhao41
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205932