Intense fluorescence of 1-aryl-2,3,4,5-tetraphenylphosphole oxides in the crystalline state
Fukazawa, Aiko; Ichihashi, Yasunori; Yamaguchi, Shigehiro; New Journal of Chemistry 34 (2010) 1537–; doi:10.1039/c0nj00155d

data_7053547
_publ_section_title
;
 Intense fluorescence of 1-aryl-2,3,4,5-tetraphenylphosphole oxides in the
 crystalline state
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1537
_journal_paper_doi               10.1039/c0nj00155d
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C35 H24 F3 O P'
_chemical_formula_weight         548.51
_chemical_melting_point          283
_chemical_name_common
;1-(4-trifluoromethyl)phenyl-2,3,4,5-tetraphenyl-1H-phosphole-
1-oxide
;
_chemical_name_systematic
;
1-(4-trifluoromethyl)phenyl-2,3,4,5-tetraphenyl-1H-phosphole-1-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4377(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2429(16)
_cell_length_b                   21.249(5)
_cell_length_c                   20.413(5)
_cell_measurement_temperature    84(2)
_cell_volume                     2685.1(11)
_computing_cell_refinement       'CrystalClear 1.3.5 (Rigaku Corp)'
_computing_data_collection       'CrystalClear 1.3.5 (Rigaku Corp)'
_computing_data_reduction        'CrystalClear 1.3.5 (Rigaku Corp)'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17965
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0582P)^2^+4.5398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                3292
_reflns_number_total             4724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00155d.txt
_cod_data_source_block           ichi-5
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7053547