Luminescence from π–π stacked bipyridines through arene–perfluoroarene interactions
Hori, Akiko; Takatani, Shohei; Miyamoto, Takeshi K.; Hasegawa, Miki; CrystEngComm 11 (2009) 567–; doi:10.1039/b822007g

data_7200792
_publ_section_title
;
 Luminescence from \p--\p stacked bipyridines through
 arene--perfluoroarene interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              567
_journal_paper_doi               10.1039/b822007g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C26 H6 F10 N2, C26 H16 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C55 H25 F10 N4'
_chemical_formula_weight         931.79
_chemical_name_common
;
4,4'-diphenylethnyl-2,2'-bipyridine, 4,4'-
bis(pentafluorophenylethnyl)-2,2'-bipyridine, benzene
;
_chemical_name_systematic
;

4,4'-diphenylethnyl-2,2'-bipyridine,
4,4'-bis(pentafluorophenylethnyl)-2,2'-bipyridine, benzene

;
_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                95.369(4)
_cell_angle_beta                 90.520(4)
_cell_angle_gamma                92.737(4)
_cell_formula_units_Z            2
_cell_length_a                   7.463(2)
_cell_length_b                   15.200(5)
_cell_length_c                   18.460(6)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.48
_cell_volume                     2082.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11010
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5067
_reflns_number_total             8261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822007g.txt
_cod_data_source_block           CCDC699206
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200792