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_4516296
_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            'C26 H12 F8 I4'
_chemical_formula_weight         983.96
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 91.442(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   22.549(5)
_cell_length_b                   14.166(5)
_cell_length_c                   8.650(5)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.9280
_cell_measurement_theta_min      3.6120
_cell_volume                     2762(2)
_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 0.855
_diffrn_measurement_details
;
  1 omega  -73.00  -46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5955  -19.0000  -30.0000 27

  2 omega  -18.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5955  -99.0000  -90.0000 31

  3 omega   34.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6892  179.0000  -90.0000 55

  4 omega  -24.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6892   19.0000  -30.0000 116

;
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         6487
_exptl_absorpt_coefficient_mu    4.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40768
_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    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                1431
_reflns_number_total             3158
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00226_si_002.cif
_cod_data_source_block           4_[(tS)(I2F4)2]
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4516296