Unsolicited Photoexcited-State Pathways Relegate the Long-Lived Charge Separation in Self-Assembled Nucleobase–Arene Conjugate
Philip, Abbey M.; Kuriakose, Febin; Hariharan, Mahesh; The Journal of Physical Chemistry C 121 (2017) 23259–; doi:10.1021/acs.jpcc.7b06660

data_1547523
_publ_section_title
;
 Unsolicited Photoexcited-State Pathways Relegate the Long-Lived Charge
 Separation in Self-Assembled Nucleobase--Arene Conjugate
;
_journal_issue                   42
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23259
_journal_paper_doi               10.1021/acs.jpcc.7b06660
_journal_volume                  121
_journal_year                    2017
_chemical_absolute_configuration rm
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_cell_measurement_temperature    296(2)
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_cell_volume                     3539(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
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_exptl_crystal_density_method    NONE
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_platon_squeeze_details
;
TITL 0878_250815_MH_Ade_0m in C2/c
CELL   17.9070    7.8050   25.3460     90.00     92.39     90.00
SPGR C2/c
C101 0.454 0.490 0.290 !       4.22 eA-3
C102 0.945 0.276 0.209 !       4.07 eA-3
C103 1.000 0.500 0.251 !       1.44 eA-3
C104 1.000 0.281 0.246 !       1.29 eA-3
;
_refine_diff_density_max         0.187
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_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1304
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1642
_reflns_number_total             3469
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 1547523.cif.'
_cod_database_code               1547523
_shelx_estimated_absorpt_t_min   0.982
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_shelxl_version_number           2014-3
_shelx_res_checksum              24018
_shelx_hkl_checksum              33413
_platon_squeeze_void_probe_radius 1.20
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