Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding
Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c04989

data_1564200
_publ_section_title
;
 Modulating Room-Temperature Phosphorescence through the Synergistic
 Effect of Heavy-Atom Effect and Halogen Bonding
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c04989
_journal_year                    2021
_chemical_formula_moiety         '2(C9.5 H5.5 F0.5 N)'
_chemical_formula_sum            'C19 H11 F N2'
_chemical_formula_weight         286.30
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_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
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  Olex2 1.1
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_cell_length_c                   14.5221(17)
_cell_measurement_reflns_used    911
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
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;
  1 omega  -65.00  -27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  120.0000 38

  2 omega   58.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000 -120.0000 31

  3 omega  -47.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -57.0000   30.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_31      -0.0494601000
_diffrn_orient_matrix_UB_32      0.0463356000
_diffrn_orient_matrix_UB_33      0.0061247000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.092
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.139
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0419
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.2854P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                1079
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_cod_data_source_file            jp1c04989_si_003.cif
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_cod_database_code               1564200
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
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