Intramolecular excimer formation in hexakis(pyrenyloxy)cyclotriphosphazene: photophysical properties, crystal structure, and theoretical investigation.
Yeşilot, Serkan; Coşut, Bünyemin; Alidağı, Hüsnüye Ardıç; Hacıvelioğlu, Ferda; Ozpınar, Gül Altınbaş; Kılıç, Adem; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3428–3433; doi:10.1039/c3dt52957f

data_7029101
_publ_section_title
;
 Intramolecular excimer formation in
 hexakis(pyrenyloxy)cyclotriphosphazene: photophysical properties, crystal
 structure, and theoretical investigation.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3428
_journal_page_last               3433
_journal_paper_doi               10.1039/c3dt52957f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_iupac          'C97 H56 Cl2 N3 O6 P3'
_chemical_formula_moiety         'C96 H54 N3 O6 P3 , C H2 Cl2'
_chemical_formula_sum            'C97 H56 Cl2 N3 O6 P3'
_chemical_formula_weight         1523.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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
_cell_angle_alpha                80.0900(10)
_cell_angle_beta                 89.547(2)
_cell_angle_gamma                75.642(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1849(2)
_cell_length_b                   12.4435(3)
_cell_length_c                   35.6604(8)
_cell_measurement_reflns_used    8134
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     3463.72(15)
_computing_cell_refinement       'APEX2 v2012.4--0 (Bruker AXS)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1003
_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^)+(0.1666P)^2^+7.6053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.3287
_reflns_number_gt                6537
_reflns_number_total             11974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52957f.txt
_cod_data_source_block           I
_cod_original_cell_volume        3463.73(14)
_cod_database_code               7029101