Tipping the Balance with the Aid of Stoichiometry: Room Temperature Phosphorescence versus Fluorescence in Organic Cocrystals
d’Agostino, Simone; Grepioni, Fabrizia; Braga, Dario; Ventura, Barbara; Crystal Growth & Design 15 (2015) 2039–; doi:10.1021/acs.cgd.5b00226

data_4516293
_publ_section_title
;
 Tipping the Balance with the Aid of Stoichiometry: Room Temperature
 Phosphorescence versus Fluorescence in Organic Cocrystals
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2039
_journal_paper_doi               10.1021/acs.cgd.5b00226
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C20 H10 F4 I2'
_chemical_formula_weight         580.08
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.080(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1337(12)
_cell_length_b                   5.7484(5)
_cell_length_c                   12.8992(11)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1860
_cell_measurement_theta_min      3.1630
_cell_volume                     955.71(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
  1 omega  -19.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7517  -99.0000 -120.0000 39

  2 omega  -17.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7517  -99.0000    0.0000 37

  3 omega  -49.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -57.0000   90.0000 89

  4 omega  -50.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -57.0000 -150.0000 90

  5 omega   16.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000 -150.0000 30

  6 omega   -2.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000    0.0000 90

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prsm
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0030(4)
_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   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1809
_reflns_number_total             2291
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00226_si_002.cif
_cod_data_source_block           1_[(DPA)(I2F4)]
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4516293